Summary

IMPPAT Phytochemical identifier: IMPHY005244

Phytochemical name: Physalactone

Synonymous chemical names:
physalactone, physalactone (4β,17,20α(r)-trihydroxy-3-methoxy-l-oxo-5β,6β-epoxy-witha-8(14),24-dienolide)

External chemical identifiers:
CID:21607601, ChEMBL:CHEMBL4472327, ZINC:ZINC000138615069

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Chemical structure information

SMILES:
CO[C@H]1CC(=O)[C@]2([C@]3([C@H]1O)O[C@@H]3C[C@@H]1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@]2(O)[C@]([C@H]1CC(=C(C(=O)O1)C)C)(O)C)C)C

InChI:
InChI=1S/C29H42O9/c1-14-11-20(37-23(32)15(14)2)26(5,33)28(35)10-9-27(34)17-12-21-29(38-21)22(31)18(36-6)13-19(30)25(29,4)16(17)7-8-24(27,28)3/h16-18,20-22,31,33-35H,7-13H2,1-6H3/t16-,17+,18-,20+,21+,22-,24-,25-,26-,27+,28-,29-/m0/s1

InChIKey:
SZFJLHBQKXQARU-XPHFJZSBSA-N

DeepSMILES:
CO[C@H]CC=O)[C@][C@][C@H]6O))O[C@@H]3C[C@@H][C@@H]7CC[C@][C@@]6O)CC[C@@]5O)[C@][C@H]CC=CC=O)O6))C))C))))O)C))))))C))))))))))C

Functional groups:
CC(C)=O, CC1=C(C)C(=O)OCC1, CO, COC, C[C@H]1O[C@@]1(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC(CC2CCC3C2CCC2C3CC3OC34CCCC(=O)C24)O1

Scaffold Graph/Node level:
OC1CCCC(CC2CCC3C2CCC2C3CC3OC34CCCC(O)C24)O1

Scaffold Graph level:
CC1CCCC(CC2CCC3C2CCC2C3CC3CC34CCCC(C)C24)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: 3.366

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Chemical structure download