Summary

IMPPAT Phytochemical identifier: IMPHY013179

Phytochemical name: 23-Hydroxyphysalolactone

Synonymous chemical names:
23-hydroxyphysalolactone

External chemical identifiers:
CID:14186229

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Chemical structure information

SMILES:
O=C1OC(C(C(=C1C)C)O)C(C1(O)CCC2(C1(C)CCC1C2CC(C2(C1(C)C(=O)C=CC2O)O)Cl)O)(O)C

InChI:
InChI=1S/C28H39ClO9/c1-13-14(2)22(33)38-21(20(13)32)25(5,34)27(36)11-10-26(35)16-12-17(29)28(37)19(31)7-6-18(30)24(28,4)15(16)8-9-23(26,27)3/h6-7,15-17,19-21,31-32,34-37H,8-12H2,1-5H3

InChIKey:
KWITZWMDVMDLJL-UHFFFAOYSA-N

DeepSMILES:
O=COCCC=C6C))C))O))CCO)CCCC5C)CCCC6CCCC6C)C=O)C=CC6O))))))O))Cl))))))))O)))))O)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC(CC2CCC3C2CCC2C3CCC3CC=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: 2.935

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Chemical structure download