Summary

IMPPAT Phytochemical identifier: IMPHY007643

Phytochemical name: Asebogenin

Synonymous chemical names:
asebogenin

External chemical identifiers:
CID:442255, ChEMBL:CHEMBL253257, ChEBI:2871, ZINC:ZINC000000898583, SureChEMBL:SCHEMBL4740064, MolPort-005-945-117

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Chemical structure information

SMILES:
COc1cc(O)c(c(c1)O)C(=O)CCc1ccc(cc1)O

InChI:
InChI=1S/C16H16O5/c1-21-12-8-14(19)16(15(20)9-12)13(18)7-4-10-2-5-11(17)6-3-10/h2-3,5-6,8-9,17,19-20H,4,7H2,1H3

InChIKey:
UPXIBKPHJYQSGP-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)O))C=O)CCcccccc6))O

Functional groups:
cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Linear 1,3-diarylpropanoids

ClassyFire Subclass: Chalcones and dihydrochalcones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 0.727

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Chemical structure download