Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03460"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"Violaxanthin"
|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the xanthophylls. These are carotenoids containing an oxygenated carotene backbone.
Xanthophylls
Organic Compounds
Lipids
Prenol Lipids
Tetraterpenes
Cyclohexanols
Oxepanes
Cyclic Alcohols and Derivatives
Ethers
Epoxides
Polyamines
cyclohexanol
oxepane
cyclic alcohol
secondary alcohol
ether
polyamine
oxirane
alcohol
logP
8.33
ALOGPS
logS
-6
ALOGPS
Water Solubility
5.68e-04 g/l
ALOGPS
logP
7.26
ChemAxon
IUPAC Name
(1R,3R,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
ChemAxon
Traditional IUPAC Name
violaxanthin
ChemAxon
Molecular Weight
600.8702
ChemAxon
Monoisotopic Weight
600.41786028
ChemAxon
SMILES
O[C@H]1C[C@]2(C)O[C@]2(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]23O[C@]2(C)C[C@H](O)CC3(C)C)C(C)(C)C1
ChemAxon
Molecular Formula
C40H56O4
ChemAxon
InChI
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37-,38+,39+,40-/m1/s1
ChemAxon
InChIKey
InChIKey=SZCBXWMUOPQSOX-PSXNNQPNSA-N
ChemAxon
Polar Surface Area (PSA)
65.52
ChemAxon
Refractivity
192.33
ChemAxon
Polarizability
74.29
ChemAxon
Rotatable Bond Count
10
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
14.84
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
46936684
PubChem Substance
46505440
PDB
XAT
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object