Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02115"

PredicateValue (sorted: default)
rdfs:label
"Daidzin"
rdf:type
drugbank:description
" 552-66-9 experimental This compound belongs to the stilbene glycosides. These are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. Stilbene Glycosides Organic Compounds Phenylpropanoids and Polyketides Stilbenes Stilbene Glycosides Isoflavonoids O-glycosyl Compounds Hexoses Chromones Phenol Ethers Alkyl Aryl Ethers Phenols and Derivatives Pyranones and Derivatives Oxanes Secondary Alcohols 1,2-Diols Primary Alcohols Polyamines Acetals Enols isoflavonoid skeleton isoflavonoid glycosyl compound o-glycosyl compound hexose monosaccharide chromone benzopyran phenol ether pyranone phenol derivative alkyl aryl ether pyran benzene saccharide monosaccharide oxane 1,2-diol polyol secondary alcohol enol ether primary alcohol polyamine acetal alcohol 4',7-Dihydroxyisoflavone 7-(beta-D-Glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one 7-(beta-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-chromen-4-one 7-O-B-D-GLUCOPYRANOSIDE Daidzein 7-glucoside Daidzein 7-O-glucoside Daidzein-7-glucoside Daidzoside Enzyme Inhibitors Alcohol Deterrents logP 0.71 ALOGPS logS -2.8 ALOGPS Water Solubility 6.61e-01 g/l ALOGPS logP 0.46 ChemAxon IUPAC Name 3-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one ChemAxon Traditional IUPAC Name 3-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one ChemAxon Molecular Weight 416.3781 ChemAxon Monoisotopic Weight 416.110732238 ChemAxon SMILES [H][C@]1(CO)O[C@@]([H])(OC2=CC=C3C(=O)C(=COC3=C2)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O ChemAxon Molecular Formula C21H20O9 ChemAxon InChI InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1 ChemAxon InChIKey InChIKey=KYQZWONCHDNPDP-QNDFHXLGSA-N ChemAxon Polar Surface Area (PSA) 145.91 ChemAxon Refractivity 101.85 ChemAxon Polarizability 41.41 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 9 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 8.96 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChEBI 4307 PubChem Compound 107971 PubChem Substance 46505206 KEGG Compound C10216 ChemSpider 97088 PDB DZN BE0000133 Aldehyde dehydrogenase, mitochondrial Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Aldehyde dehydrogenase, mitochondrial Energy production and conversion ALDH2 12q24.2 Mitochondrion; mitochondrial matrix None 7.05 56382.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:404 GenAtlas ALDH2 GeneCards ALDH2 GenBank Gene Database X05409 GenBank Protein Database 28606 UniProtKB P05091 UniProt Accession ALDH2_HUMAN Aldehyde dehydrogenase, mitochondrial precursor ALDH class 2 ALDH-E2 ALDHI EC 1.2.1.3 >Aldehyde dehydrogenase, mitochondrial precursor MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPS TGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLA ALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCG QIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPG FGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADM DWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGP QVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGP VMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQS PFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS >1551 bp ATGTTGCGCGCTGCCGCCGCTCGGGCCCCGCCTGGCCGCCGCCTCTTGTCAGCCGCCGCC ACCCAGGCCGTGCCTGCCCCCAACCAGCAGCCCGAGGTCTTCTGCAACCAGATTTTCATA AACAATGAATGGCACGATGCCGTCAGCAGGAAAACATTCCCCACCGTCAATCCGTCCACT GGAGAGGTCATCTGTCAGGTAGCTGAAGGGGACAAGGAAGATGTGGACAAGGCACGTGAA GGCCGCCCGGGCGCCTTCCAGCTGGGCTCACCTTGGCGCCGCATGGACGCATCACACAGC GGCCGGCTGCTGAACCGCCTGGCCGATCTGATCGAGCGGGACCGGACCTACCTGGCGGCC TTGGAGACCCTGGACAATGGCAAGCCCTATGTCATCTCCTACCTGGTGGATTTGGACATG GTCCTCAAATGTCTCCGGTATTATGCCGGCTGGGCTGATAAGTACCACGGGAAAACCATC CCCATTGACGGAGACTTCTTCAGCTACACACGCCATGAACCTGTGGGGGTGTGCGGGCAG ATCATTCCGTGGAATTTCCCGCTCCTGATGCAAGCATGGAAGCTGGGCCCAGCCTTGGCA ACTGGAAACGTGGTTGTGATGAAGGTAGCTGAGCAGACACCCCTCACCGCCCTCTATGTG GCCAACCTGATCAAGGAGGCTGGCTTTCCCCCTGGTGTGGTCAACATTGTGCCTGGATTT GGCCCCACGGCTGGGGCCGCCATTGCCTCCCATGAGGATGTGGACAAAGTGGCATTCACA GGCTCCACTGAGATTGGCCGCGTAATCCAGGTTGCTGCTGGGAGCAGCAACCTCAAGAGA GTGACCTTGGAGCTGGGGGGGAAGAGCCCCAACATCATCATGTCAGATGCCGATATGGAT TGGGCCGTGGAACAGGCCCACTTCGCCCTGTTCTTCAACCAGGGCCAGTGCTGCTGTGCC GGCTCCCGGACCTTCGTGCAGGAGGACATCTATGATGAGTTTGTGGTGCGGAGCGTTGCC CGGGCCAAGTCTCGGGTGGTCGGGAACCCCTTTGATAGCAAGACCGAGCAGGGGCCGCAG GTGGATGAAACTCAGTTTAAGAAGATCCTCGGCTACATCAACACGGGGAAGCAAGAGGGG GCGAAGCTGCTGTGTGGTGGGGGCATTGCTGCTGACCGTGGTTACTTCATCCAGCCCACT GTGTTTGGAGATGTGCAGGATGGCATGACCATCGCCAAGGAGGAGATCTTCGGGCCAGTG ATGCAGATCCTGAAGTTCAAGACCATAGAGGAGGTTGTTGGGAGAGCCAACAATTCCACG TACGGGCTGGCCGCAGCTGTCTTCACAAAGGATTTGGACAAGGCCAATTACCTGTCCCAG GCCCTCCAGGCGGGCACTGTGTGGGTCAACTGCTATGATGTGTTTGGAGCCCAGTCACCC TTTGGTGGCTACAAGATGTCGGGGAGTGGCCGGGAGTTGGGCGAGTACGGGCTGCAGGCA TACACTGAAGTGAAAACTGTCACAGTCAAAGTGCCTCAGAAGAACTCATAA PF00171 Aldedh function oxidoreductase activity function catalytic activity process metabolism process physiological process BE0001067 ATP-binding cassette sub-family G member 2 Human inhibitor # Perez M, Real R, Mendoza G, Merino G, Prieto JG, Alvarez AI: Milk secretion of nitrofurantoin, as a specific BCRP/ABCG2 substrate, in assaf sheep: modulation by isoflavones. J Vet Pharmacol Ther. 2009 Oct;32(5):498-502. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/19754918 unknown ATP-binding cassette sub-family G member 2 Defense mechanisms and xenobiotic export Xenobiotic transporter that may play an important role in the exclusion of xenobiotics from the brain. May be involved in brain-to-blood efflux. Appears to play a major role in the multidrug resistance phenotype of several cancer cell lines. When overexpressed, the transfected cells become resistant to mitoxantrone, daunorubicin and doxorubicin, display diminished intracellular accumulation of daunorubicin, and manifest an ATP- dependent increase in the efflux of rhodamine 123 ABCG2 4q22 Cell membrane; multi-pass membrane protein 396-416 429-449 478-498 507-527 536-556 631-651 8.9 72315.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:74 GenAtlas ABCG2 GeneCards ABCG2 GenBank Gene Database AF103796 GenBank Protein Database 4185796 UniProtKB Q9UNQ0 UniProt Accession ABCG2_HUMAN Breast cancer resistance protein CD338 antigen CDw338 Mitoxantrone resistance-associated protein Placenta-specific ATP- binding cassette transporter >ATP-binding cassette sub-family G member 2 MSSSNVEVFIPVSQGNTNGFPATASNDLKAFTEGAVLSFHNICYRVKLKSGFLPCRKPVE KEILSNINGIMKPGLNAILGPTGGGKSSLLDVLAARKDPSGLSGDVLINGAPRPANFKCN SGYVVQDDVVMGTLTVRENLQFSAALRLATTMTNHEKNERINRVIQELGLDKVADSKVGT QFIRGVSGGERKRTSIGMELITDPSILFLDEPTTGLDSSTANAVLLLLKRMSKQGRTIIF SIHQPRYSIFKLFDSLTLLASGRLMFHGPAQEALGYFESAGYHCEAYNNPADFFLDIING DSTAVALNREEDFKATEIIEPSKQDKPLIEKLAEIYVNSSFYKETKAELHQLSGGEKKKK ITVFKEISYTTSFCHQLRWVSKRSFKNLLGNPQASIAQIIVTVVLGLVIGAIYFGLKNDS TGIQNRAGVLFFLTTNQCFSSVSAVELFVVEKKLFIHEYISGYYRVSSYFLGKLLSDLLP MRMLPSIIFTCIVYFMLGLKPKADAFFVMMFTLMMVAYSASSMALAIAAGQSVVSVATLL MTICFVFMMIFSGLLVNLTTIASWLSWLQYFSIPRYGFTALQHNEFLGQNFCPGLNATGN NPCNYATCTGEEYLVKQGIDLSPWGLWKNHVALACMIVIFLTIAYLKLLFLKKYS >1968 bp ATGTCTTCCAGTAATGTCGAAGTTTTTATCCCAGTGTCACAAGGAAACACCAATGGCTTC CCCGCGACAGTTTCCAATGACCTGAAGGCATTTACTGAAGGAGCTGTGTTAAGTTTTCAT AACATCTGCTATCGAGTAAAACTGAAGAGTGGCTTTCTACCTTGTCGAAAACCAGTTGAG AAAGAAATATTATCGAATATCAATGGGATCATGAAACCTGGTCTCAACGCCATCCTGGGA CCCACAGGTGGAGGCAAATCTTCGTTATTAGATGTCTTAGCTGCAAGGAAAGATCCAAGT GGATTATCTGGAGATGTTCTGATAAATGGAGCACCGCGACCTGCCAATTTCAAATGTAAT TCAGGTTACGTGGTACAAGATGATGTTGTGATGGGCACTCTGACGGTGAGAGAAAACTTA CAGTTCTCAGCAGCTCTTCGGCTTGCAACAACTATGACGAATCATGAAAAAAACGAACGG ATTAACAGGGTCATTGAAGAGTTAGGTCTGGATAAAGTGGCAGACTCCAAGGTTGGAACT CAGTTTATCCGTGGTGTGTCTGGAGGAGAAAGAAAAAGGACTAGTATAGGAATGGAGCTT ATCACTGATCCTTCCATCTTGTCCTTGGATGAGCCTACAACTGGCTTAGACTCAAGCACA GCAAATGCTGTCCTTTTGCTCCTGAAAAGGATGTCTAAGCAGGGACGAACAATCATCTTC TCCATTCATCAGCCTCGATATTCCATCTTCAAGTTGTTTGATAGCCTCACCTTATTGGCC TCAGGAAGACTTATGTTCCACGGGCCTGCTCAGGAGGCCTTGGGATACTTTGAATCAGCT GGTTATCACTGTGAGGCCTATAATAACCCTGCAGACTTCTTCTTGGACATCATTAATGGA GATTCCACTGCTGTGGCATTAAACAGAGAAGAAGACTTTAAAGCCACAGAGATCATAGAG CCTTCCAAGCAGGATAAGCCACTCATAGAAAAATTAGCGGAGATTTATGTCAACTCCTCC TTCTACAAAGAGACAAAAGCTGAATTACATCAACTTTCCGGGGGTGAGAAGAAGAAGAAG ATCACAGTCTTCAAGGAGATCAGCTACACCACCTCCTTCTGTCATCAACTCAGATGGGTT TCCAAGCGTTCATTCAAAAACTTGCTGGGTAATCCCCAGGCCTCTATAGCTCAGATCATT GTCACAGTCGTACTGGGACTGGTTATAGGTGCCATTTACTTTGGGCTAAAAAATGATTCT ACTGGAATCCAGAACAGAGCTGGGGTTCTCTTCTTCCTGACGACCAACCAGTGTTTCAGC AGTGTTTCAGCCGTGGAACTCTTTGTGGTAGAGAAGAAGCTCTTCATACATGAATACATC AGCGGATACTACAGAGTGTCATCTTATTTCCTTGGAAAACTGTTATCTGATTTATTACCC ATGAGGATGTTACCAAGTATTATATTTACCTGTATAGTGTACTTCATGTTAGGATTGAAG CCAAAGGCAGATGCCTTCTTCGTTATGATGTTTACCCTTATGATGGTGGCTTATTCAGCC AGTTCCATGGCACTGGCCATAGCAGCAGGTCAGAGTGTGGTTTCTGTAGCAACACTTCTC ATGACCATCTGTTTTGTGTTTATGATGATTTTTTCAGGTCTGTTGGTCAATCTCACAACC ATTGCATCTTGGCTGTCATGGCTTCAGTACTTCAGCATTCCACGATATGGATTTACGGCT TTGCAGCATAATGAATTTTTGGGACAAAACTTCTGCCCAGGACTCAATGCAACAGGAAAC AATCCTTGTAACTATGCAACATGTACTGGCGAAGAATATTTGGTAAAGCAGGGCATCGAT CTCTCACCCTGGGGCTTGTGGAAGAATCACGTGGCCTTGGCTTGTATGATTGTTATTTTC CTCACAATTGCCTACCTGAAATTGTTATTTCTTAAAAAATATTCTTAA PF00005 ABC_tran PF01061 ABC2_membrane function hydrolase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function ATP binding function hydrolase activity, acting on acid anhydrides function hydrolase activity, acting on acid anhydrides, in phosphorus-containing anhydrides function pyrophosphatase activity function nucleoside-triphosphatase activity function binding function ATPase activity function catalytic activity "
drugbank:drugCategory
owl:sameAs

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