Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03001"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
experimental
This compound belongs to the sesquiterpenes. These are terpenes with three consecutive isoprene units.
Sesquiterpenes
Organic Compounds
Lipids
Prenol Lipids
Sesquiterpenes
Oxepanes
Cyclohexanols
Butenolides
Tertiary Alcohols
Carboxylic Acid Esters
Cyclic Alcohols and Derivatives
Polyamines
Enolates
Ethers
Epoxides
Enols
cyclohexanol
oxepane
2-furanone
tertiary alcohol
cyclic alcohol
dihydrofuran
secondary alcohol
carboxylic acid ester
ether
oxirane
enol
polyamine
carboxylic acid derivative
enolate
alcohol
logP
7.05
ALOGPS
logS
-5.9
ALOGPS
Water Solubility
8.80e-04 g/l
ALOGPS
logP
5.25
ChemAxon
IUPAC Name
(1R,3S)-3-hydroxy-4-[(3E,5E,7E,9E)-10-{[(2Z)-4-[(E)-2-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-5-oxo-2,5-dihydrofuran-2-ylidene]methyl}-3-methylundeca-1,3,5,7,9-pentaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate
ChemAxon
Traditional IUPAC Name
peridinin
ChemAxon
Molecular Weight
630.8101
ChemAxon
Monoisotopic Weight
630.355653954
ChemAxon
SMILES
O[C@H]1C[C@]2(C)O[C@]2(\C=C\C2=C\C(=C\C(\C)=C\C=C\C=C\C=C(/C)C=C=C3C(C)(C)C[C@@H](OC(C)=O)C[C@@]3(O)C)\OC2=O)C(C)(C)C1
ChemAxon
Molecular Formula
C39H50O7
ChemAxon
InChI
InChI=1S/C39H50O7/c1-26(16-17-33-35(4,5)24-32(44-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)45-31)18-19-39-36(6,7)22-30(41)23-38(39,9)46-39/h10-16,18-21,30,32,41,43H,22-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t17?,30-,32-,37+,38+,39-/m1/s1
ChemAxon
InChIKey
InChIKey=UYRDHEJRPVSJFM-YGLVDFNQSA-N
ChemAxon
Polar Surface Area (PSA)
105.59
ChemAxon
Refractivity
188.7
ChemAxon
Polarizability
73.67
ChemAxon
Rotatable Bond Count
9
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
14.04
ChemAxon
pKa (strongest basic)
-2.7
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
4
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
46936550
PubChem Substance
46507234
ChemSpider
434332
PDB
PID
"
|
| owl:sameAs | |
| rdf:type | |
| rdfs:label |
"Peridinin"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object