INGENOL

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Synonyms
Status
Molecule Category Free-form
UNII IC77UZI9G8

Structure

InChI Key VEBVPUXQAPLADL-POYOOMFHSA-N
Smiles CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChI
InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12+,13-,14+,15+,16-,19+,20-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H28O5
Molecular Weight 348.44
AlogP 0.82
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 97.99
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 25.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - -4.51--1.75
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Electrophorus electricus
- - - -
Equus caballus
- - - -

Related Entries

Cross References

Resources Reference
ChEBI 5922
ChEMBL CHEMBL2165402
FDA SRS IC77UZI9G8
KEGG C09112
PubChem 442042
SureChEMBL SCHEMBL317087
ZINC ZINC000027652832
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