Summary

IMPPAT Phytochemical identifier: IMPHY010487

Phytochemical name: Physalin I

Synonymous chemical names:
physalin i

Chemical structure information

SMILES:
COC12CC=CC(=O)C2(C)C2C(CC1O)C13OCC4C5(C(C3=O)C3(O1)C(CC2)(O)C(=O)OC3(C)C(C5)OC4=O)C

InChI:
InChI=1S/C29H34O11/c1-23-11-18-25(3)29-19(23)20(32)28(40-29,37-12-15(23)21(33)38-18)14-10-17(31)27(36-4)8-5-6-16(30)24(27,2)13(14)7-9-26(29,35)22(34)39-25/h5-6,13-15,17-19,31,35H,7-12H2,1-4H3

InChIKey:
PKBKMEUABLQCJI-UHFFFAOYSA-N

DeepSMILES:
COCCC=CC=O)C6C)CCCC%10O)))COCCCCC7=O))CO8)CCC%12))O)C=O)OC5C)CC9)OC%11=O))))))))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CC3C1COC14OC5(C(CCC6C7C(=O)C=CCC7CCC61)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

---

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: 3.861

---

Chemical structure download