Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB01850"
| Predicate | Value (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 |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object