Summary

IMPPAT Phytochemical identifier: IMPHY009006

Phytochemical name: Perulactone

Synonymous chemical names:
perulactone, perulactone(3-o-β-d-glucopyranoside)

External chemical identifiers:
CID:433638, ChEMBL:CHEMBL2005878, ChEBI:168071

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Chemical structure information

SMILES:
CC(=O)OC1CC(O)CC2=CCC3C(C12C)CCC1(C3CCC1C(C(CC1COC(=O)C1C)O)(O)C)C

InChI:
InChI=1S/C30H46O7/c1-16-18(15-36-27(16)34)12-25(33)30(5,35)24-9-8-22-21-7-6-19-13-20(32)14-26(37-17(2)31)29(19,4)23(21)10-11-28(22,24)3/h6,16,18,20-26,32-33,35H,7-15H2,1-5H3

InChIKey:
ODRFODNLKCBNIK-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCCO)CC=CCCCC%106C))CCCC6CCC5CCCCCOC=O)C5C)))))))O))O)C))))))C

Functional groups:
CC=C(C)C, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(CCCC2CCC3C2CCC2C4CCCCC4=CCC23)CO1

Scaffold Graph/Node level:
OC1CC(CCCC2CCC3C2CCC2C4CCCCC4CCC32)CO1

Scaffold Graph level:
CC1CCC(CCCC2CCC3C2CCC2C4CCCCC4CCC32)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Bile acids, alcohols and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cholestane steroids

NP-Likeness score: 2.984

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Chemical structure download