PROSCILLARIDIN

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Synonyms
Status
Molecule Category Free-form
ATC C01AB01
UNII KC6BL281EN
EPA CompTox DTXSID5023532

Structure

InChI Key MYEJFUXQJGHEQK-ALRJYLEOSA-N
Smiles C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O
InChI
InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H42O8
Molecular Weight 530.66
AlogP 3.01
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 129.59
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 38.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 60-550 - - -

Cross References

Resources Reference
ChEBI 32065
ChEMBL CHEMBL600325
DrugBank DB13307
DrugCentral 2313
FDA SRS KC6BL281EN
PubChem 5284613
SureChEMBL SCHEMBL123759
ZINC ZINC000008214665
CONTENTS