ANDROGRAPHOLIDE

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Synonyms
Status
Molecule Category Free-form
UNII 410105JHGR
EPA CompTox DTXSID3045980

Structure

InChI Key BOJKULTULYSRAS-OTESTREVSA-N
Smiles C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
InChI
InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H30O5
Molecular Weight 350.46
AlogP 1.96
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 86.99
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 25.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 8.56-25.09
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 80.16-84.72
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 80.16-84.72
Electrophorus electricus
- - - - 25.09
Equus caballus
- - - - 8.56
Homo sapiens
- - - - 10.4-73
Human immunodeficiency virus 1
- 588.84-590 - - -
Mus musculus
- 550 - - 17-76.7

Cross References

Resources Reference
ChEBI 65408
ChEMBL CHEMBL186141
DrugBank DB05767
FDA SRS 410105JHGR
Guide to Pharmacology 9675
PubChem 5318517
SureChEMBL SCHEMBL12056309
ZINC ZINC000003881797
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