Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02253"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| rdfs:label |
"(1r)-4-[(1e,3e,5e,7z,9e,11z,13e,15e)-17-Hydroxy-3,7,12,16-Tetramethylheptadeca-1,3,5,7,9,11,13,15-Octaen-1-Yl]-3,5,5-Trimethylcyclohex-3-En-1-Ol"
|
| drugbank:description |
"
experimental
This compound belongs to the diterpenes. These are terpene compounds formed by four isoprene units.
Diterpenes
Organic Compounds
Lipids
Prenol Lipids
Diterpenes
Fatty Alcohols
Cyclitols and Derivatives
Secondary Alcohols
Primary Alcohols
Polyamines
fatty alcohol
cyclitol derivative
cyclic alcohol
secondary alcohol
polyamine
primary alcohol
alcohol
logP
6.84
ALOGPS
logS
-5.4
ALOGPS
Water Solubility
1.57e-03 g/l
ALOGPS
logP
5.9
ChemAxon
IUPAC Name
(1R)-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol
ChemAxon
Traditional IUPAC Name
(1R)-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol
ChemAxon
Molecular Weight
434.6533
ChemAxon
Monoisotopic Weight
434.318480588
ChemAxon
SMILES
OC\C(C)=C\C=C\C(\C)=C/C=C/C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C
ChemAxon
Molecular Formula
C30H42O2
ChemAxon
InChI
InChI=1S/C30H42O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,28,31-32H,20-22H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12-,24-13-,25-16+,26-17+/t28-/m1/s1
ChemAxon
InChIKey
InChIKey=FNAJVVMDXCOSFY-VFGOXHQXSA-N
ChemAxon
Polar Surface Area (PSA)
40.46
ChemAxon
Refractivity
149.43
ChemAxon
Polarizability
55.26
ChemAxon
Rotatable Bond Count
9
ChemAxon
H Bond Acceptor Count
2
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
16.76
ChemAxon
pKa (strongest basic)
-1.1
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
ChEBI
39930
PubChem Compound
5287502
PubChem Substance
46506703
ChemSpider
21239499
PDB
3ON
BE0002716
Apocarotenoid-15,15'-oxygenase
Synechocystis sp. (strain PCC 6803 / Kazusa)
unknown
Apocarotenoid-15,15'-oxygenase
Secondary metabolites biosynthesis, transport and catabolism
sll1541
None
6.16
54287.0
Synechocystis sp. (strain PCC 6803 / Kazusa)
GenBank Gene Database
BA000022
UniProtKB
P74334
UniProt Accession
ACOX_SYNY3
>Lignostilbene-alpha,beta-dioxygenase
MVTSPPTSSPSQRSYSPQDWLRGYQSQPQEWDYWVEDVEGSIPPDLQGTLYRNGPGLLEI
GDRPLKHPFDGDGMVTAFKFPGDGRVHFQSKFVRTQGYVEEQKAGKMIYRGVFGSQPAGG
WLKTIFDLRLKNIANTNITYWGDRLLALWEGGQPHRLEPSNLATIGLDDLGGILAEGQPL
SAHPRIDPASTFDGGQPCYVTFSIKSSLSSTLTLLELDPQGKLLRQKTETFPGFAFIHDF
AITPHYAIFLQNNVTLNGLPYLFGLRGAGECVQFHPDKPAQIILVPRDGGEIKRIPVQAG
FVFHHANAFEENGKIILDSICYNSLPQVDTDGDFRSTNFDNLDPGQLWRFTIDPAAATVE
KQLMVSRCCEFPVVHPQQVGRPYRYVYMGAAHHSTGNAPLQAILKVDLESGTETLRSFAP
HGFAGEPIFVPRPGGVAEDDGWLLCLIYKADLHRSELVILDAQDITAPAIATLKLKHHIP
YPLHGSWAQT
>1473 bp
TCAAGTCTGGGCCCAGGAACCGTGCAGGGGATAGGGAATGTGATGCTTTAACTTCAAAGT
GGCGATCGCCGGAGCAGTAATGTCCTGAGCATCAAGAATCACTAGTTCGGAACGGTGCAA
ATCAGCTTTATAAATCAAGCAGAGCAACCAACCATCATCTTCAGCCACGCCACCGGGTCG
GGGCACAAAAATAGGTTCCCCGGCAAAACCATGGGGGGCAAAGGAACGTAGAGTTTCAGT
GCCGGACTCTAGATCTACTTTGAGAATGGCCTGAAGGGGAGCATTGCCTGTGCTATGGTG
TGCGGCTCCCATGTAAACATAGCGATATGGACGGCCAACCTGCTGGGGATGGACAACGGG
AAACTCGCAACAACGACTAACCATTAACTGTTTTTCCACCGTGGCTGCTGCGGGATCAAT
GGTGAAACGCCATAACTGTCCGGGATCTAAATTATCGAAATTCGTACTACGAAAATCCCC
ATCGGTGTCTACCTGGGGCAGGGAATTGTAACAAATGGAATCGAGGATTATTTTGCCATT
TTCCTCAAAAGCGTTGGCATGGTGAAAAACAAAGCCTGCCTGTACCGGAATTCTTTTTAT
TTCTCCACCGTCCCTAGGAACGAGAATAATTTGAGCAGGTTTATCGGGATGAAATTGCAC
ACATTCCCCTGCTCCTCGCAAACCGAAAAGGTAGGGTAACCCGTTGAGAGTAACGTTATT
TTGCAGAAAAATGGCGTAATGGGGCGTGATCGCAAAATCATGAATAAAAGCAAAACCAGG
AAAAGTTTCAGTTTTTTGCCGCAACAATTTACCCTGGGGGTCTAGCTCTAACAGGGTGAG
GGTACTGCTCAAGCTGGATTTAATTGAAAAGGTCACATAGCAGGGTTGGCCCCCATCAAA
AGTTGAAGCCGGATCAATGCGGGGATGGGCCGACAGGGGTTGCCCTTCCGCAAGAATGCC
GCCCAAATCATCCAACCCAATGGTTGCTAAGTTTGATGGTTCCAAGCGATGGGGTTGTCC
CCCTTCCCATAGGGCCAAGAGGCGATCGCCCCAGTAGGTAATGTTGGTGTTGGCAATGTT
TTTTAGCCGTAAGTCAAAGATAGTTTTGAGCCAGCCCCCCGCCGGTTGGGAACCAAAGAC
GCCCCGATAGATCATTTTTCCCGCTTTTTGCTCTTCCACGTAACCCTGGGTGCGGACAAA
TTTGCTCTGGAAATGTACTCGACCGTCCCCAGGAAATTTAAAGGCTGTCACCATGCCGTC
CCCGTCAAAGGGATGCTTCAAAGGGCGATCGCCAATTTCCAATAATCCAGGGCCGTTGCG
ATAGAGCGTTCCCTGGAGGTCTGGGGGTATGCTCCCTTCCACGTCTTCGACCCAATAATC
CCACTCCTGGGGCTGGGACTGGTAACCTCTCAGCCAATCCTGCGGACTGTAGGAGCGCTG
CGATGGGGAACTGGTTGGGGGGGAAGTGACCAT
PF03055
RPE65
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object