Summary

IMPPAT Phytochemical identifier: IMPHY009033

Phytochemical name: Physalin G

Synonymous chemical names:
physalin g

External chemical identifiers:
CID:56683730, ChEMBL:CHEMBL1835434, ChEBI:69020, ZINC:ZINC000072127953

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Chemical structure information

SMILES:
O[C@H]1C[C@@H]2[C@@H]([C@]3(C1=CC=CC3=O)C)CC[C@]1([C@]34O[C@]52OC[C@H]2[C@]([C@H]3C5=O)(C)C[C@H]([C@@]4(C)OC1=O)OC2=O)O

InChI:
InChI=1S/C28H30O10/c1-23-10-18-25(3)28-19(23)20(31)27(38-28,35-11-15(23)21(32)36-18)14-9-16(29)13-5-4-6-17(30)24(13,2)12(14)7-8-26(28,34)22(33)37-25/h4-6,12,14-16,18-19,29,34H,7-11H2,1-3H3/t12-,14+,15+,16-,18+,19+,23-,24-,25+,26-,27-,28-/m0/s1

InChIKey:
CGVBSJOSWAZUIF-NPEAKITRSA-N

DeepSMILES:
O[C@H]C[C@@H][C@@H][C@]C6=CC=CC6=O))))))C))CC[C@][C@]O[C@@]8OC[C@H][C@][C@H]8C7=O)))C)C[C@H][C@@]%10C)OC%13=O))))OC6=O))))))))))))O

Functional groups:
CC1=CC=CC(=O)C1, CO, COC(C)=O, CO[C@@]1(C)OCCC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CC3C1COC14OC5(C(CCC6C7C(=O)C=CC=C7CCC61)C(=O)OC25)C3C4=O

Scaffold Graph/Node level:
OC1CCCC2CCC3C(CCC4C(O)OC5C6CC7C(COC38OC45C7C8O)C(O)O6)C12

Scaffold Graph level:
CC1CC2CC3C1CCC14CC5(C(CCC6C7C(C)CCCC7CCC61)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: 3.884

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Chemical structure download