Summary

IMPPAT Phytochemical identifier: IMPHY010488

Phytochemical name: Physalin K

Synonymous chemical names:
physalin k

Chemical structure information

SMILES:
O=C1OC2CC3(C1COC14C(=O)C3C3(C2(C)OC(=O)C3(O)CCC2C4CC(O)C34C2(C)C(=O)C(OO3)C=C4)O1)C

InChI:
InChI=1S/C28H30O12/c1-22-9-16-24(3)28-17(22)19(31)27(39-28,35-10-13(22)20(32)36-16)12-8-15(29)26-7-5-14(38-40-26)18(30)23(26,2)11(12)4-6-25(28,34)21(33)37-24/h5,7,11-17,29,34H,4,6,8-10H2,1-3H3

InChIKey:
IRYOOASWRCIZCK-UHFFFAOYSA-N

DeepSMILES:
O=COCCCC6COCC=O)C7CC%11C)OC=O)C5O)CCCC%12CCO)CC6C)C=O)COO6))C=C6))))))))))))))))O5))))))))C

Functional groups:
CC(C)=O, CC=CC, CO, COC(C)=O, COC1(C)OCCC1=O, COOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CC3C1COC14OC5(C(CCC6C7C(=O)C8C=CC7(CCC61)OO8)C(=O)OC25)C3C4=O

Scaffold Graph/Node level:
OC1OC2CC3C1COC14OC5(C(CCC6C7C(O)C8CCC7(CCC61)OO8)C(O)OC25)C3C4O

Scaffold Graph level:
CC1CC2CC3C1CCC14CC5(C(CCC6C7C(C)C8CCC7(CC8)CCC61)C(C)CC25)C3C4C

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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: 3.598

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Chemical structure download