Summary

IMPPAT Phytochemical identifier: IMPHY009013

Phytochemical name: Physalolactone C

Synonymous chemical names:
physalolactone c

External chemical identifiers:
CID:53463094

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Chemical structure information

SMILES:
CC1=C(C)C(=O)OC(C1)C(C1(O)CC=C2C1(C)CCC1C2CC(C2(C1(C)C(=O)C=CC2O)O)Cl)(O)C

InChI:
InChI=1S/C28H37ClO7/c1-14-12-22(36-23(32)15(14)2)26(5,33)27(34)11-9-17-16-13-19(29)28(35)21(31)7-6-20(30)25(28,4)18(16)8-10-24(17,27)3/h6-7,9,16,18-19,21-22,31,33-35H,8,10-13H2,1-5H3

InChIKey:
BSLUVQZIEQFEOT-UHFFFAOYSA-N

DeepSMILES:
CC=CC)C=O)OCC6)CCO)CC=CC5C)CCCC6CCCC6C)C=O)C=CC6O))))))O))Cl))))))))))))O)C

Functional groups:
CC1=C(C)C(=O)OCC1, CC=C(C)C, CC=CC(C)=O, CCl, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC(CC2CC=C3C2CCC2C3CCC3CC=CC(=O)C32)O1

Scaffold Graph/Node level:
OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1

Scaffold Graph level:
CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)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: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Ergostane steroids

NP-Likeness score: 3.464

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Chemical structure download