Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB06746"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"ginkgolide-J"
|
| rdf:type | |
| drugbank:description |
"
107438-79-9
nutraceutical
This compound belongs to the ginkgolides and bilobalides. These are diterpene lactones whose structure is based either on the gingkolide or the bilobalide skeleton.
Ginkgolides and Bilobalides
Organic Compounds
Lipids
Prenol Lipids
Terpene Lactones
Diterpenes
Furofurans
Tertiary Alcohols
Tetrahydrofurans
Oxolanes
Secondary Alcohols
Lactones
Polyols
Carboxylic Acid Esters
Cyclic Alcohols and Derivatives
Polyamines
Acetals
diterpene
furofuran
gamma butyrolactone
oxolane
tertiary alcohol
cyclic alcohol
tetrahydrofuran
lactone
polyol
secondary alcohol
carboxylic acid ester
ether
carboxylic acid derivative
polyamine
acetal
alcohol
logP
0.23
ALOGPS
logS
-1.8
ALOGPS
Water Solubility
6.96e+00 g/l
ALOGPS
logP
-0.66
ChemAxon
IUPAC Name
(1R,3R,6R,7S,8S,9R,10S,11S,13S,16S,17R)-8-tert-butyl-6,9,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione
ChemAxon
Traditional IUPAC Name
(1R,3R,6R,7S,8S,9R,10S,11S,13S,16S,17R)-8-tert-butyl-6,9,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione
ChemAxon
Molecular Weight
424.3986
ChemAxon
Monoisotopic Weight
424.136946988
ChemAxon
SMILES
C[C@@H]1C(=O)O[C@H]2C[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@]43[C@@H]([C@H]5O)C(C)(C)C)[C@@]12O
ChemAxon
Molecular Formula
C20H24O10
ChemAxon
InChI
InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11-,15+,17-,18+,19-,20-/m1/s1
ChemAxon
InChIKey
InChIKey=LMEHVEUFNRJAAV-UKWFQYJJSA-N
ChemAxon
Polar Surface Area (PSA)
148.82
ChemAxon
Refractivity
91.46
ChemAxon
Polarizability
39.26
ChemAxon
Rotatable Bond Count
1
ChemAxon
H Bond Acceptor Count
7
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
11.76
ChemAxon
pKa (strongest basic)
-3.3
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
6
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
11154476
PubChem Substance
99443282
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object