Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB01850"

PredicateValue (sorted: default)
rdfs:label
"(2s,3s,8s,9s)-3-Amino-9-Methoxy-2,6,8-Trimethyl-10-Phenyldeca-4,6-Dienoic Acid"
rdf:type
drugbank:description
" experimental This compound belongs to the beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Beta Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Carbocyclic Fatty Acids Amino Fatty Acids Branched Fatty Acids Benzene and Substituted Derivatives Unsaturated Fatty Acids Carboxylic Acids Enolates Ethers Polyamines Monoalkylamines Alcohols and Polyols benzene enolate ether polyamine carboxylic acid primary amine amine primary aliphatic amine alcohol organonitrogen compound logP 0.71 ALOGPS logS -4.6 ALOGPS Water Solubility 8.13e-03 g/l ALOGPS logP 1.41 ChemAxon IUPAC Name (2S,3R,4E,6E,8R,9R)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid ChemAxon Traditional IUPAC Name (2S,3R,4E,6E,8R,9R)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid ChemAxon Molecular Weight 331.4492 ChemAxon Monoisotopic Weight 331.214743799 ChemAxon SMILES CO[C@H](CC1=CC=CC=C1)[C@H](C)\C=C(/C)\C=C\[C@@H](N)[C@H](C)C(O)=O ChemAxon Molecular Formula C20H29NO3 ChemAxon InChI InChI=1S/C20H29NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-12,15-16,18-19H,13,21H2,1-4H3,(H,22,23)/b11-10+,14-12+/t15-,16+,18-,19-/m1/s1 ChemAxon InChIKey InChIKey=HJVCHYDYCYBBQX-KMEQPPCFSA-N ChemAxon Polar Surface Area (PSA) 72.55 ChemAxon Refractivity 99.17 ChemAxon Polarizability 37.92 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 4.01 ChemAxon pKa (strongest basic) 10.01 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46936237 PubChem Substance 46508299 ChemSpider 3676461 PDB MFD "
owl:sameAs

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