Summary

IMPPAT Phytochemical identifier: IMPHY009795

Phytochemical name: (25S)-25,27-Dihydrophysalin A

Synonymous chemical names:
physalin o[(25s), 25, 27-dihydrophysalin a]

External chemical identifiers:
CID:495589

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Chemical structure information

SMILES:
OC1C=C2CC=CC(=O)C2(C2C1C1(O)OC34C(C1=O)C1(C)CC(C4(C)OC(=O)C3(CC2)O)OC(=O)C1C)C

InChI:
InChI=1S/C28H32O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5,7,10,12,14-15,17-19,29,34-35H,6,8-9,11H2,1-4H3

InChIKey:
QFAOFAWTSOFSQA-UHFFFAOYSA-N

DeepSMILES:
OCC=CCC=CC=O)C6CC%10CO)OCCC5=O))CC)CCC6C)OC=O)C9CC%15))O)))))OC=O)C6C)))))))))))))C

Functional groups:
CC1(O)OCCC1=O, CC=C(C)C, CC=CC(C)=O, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CC(O1)C1OC(=O)C3CCC4C5C(=O)C=CCC5=CCC4C4OC31C2C4=O

Scaffold Graph/Node level:
OC1CC2CC(O1)C1OC(O)C3CCC4C(CCC5CCCC(O)C54)C4OC31C2C4O

Scaffold Graph level:
CC1CC2CC(C1)C1C(C)C3CC14C(CCC1C3CCC3CCCC(C)C31)C(C)CC24

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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: Physalins and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Ergostane steroids

NP-Likeness score: 3.766

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Chemical structure download