Summary

IMPPAT Phytochemical identifier: IMPHY009062

Phytochemical name: Physalin A

Synonymous chemical names:
physalin a

External chemical identifiers:
CID:44577487, ChEMBL:CHEMBL504741, ZINC:ZINC000042835069

---

Chemical structure information

SMILES:
O[C@@H]1C=C2CC=CC(=O)[C@@]2([C@@H]2[C@@H]1[C@@]1(O)O[C@]34[C@@H](C1=O)[C@]1(C)C[C@H]([C@]4(C)OC(=O)[C@]3(CC2)O)OC(=O)C1=C)C

InChI:
InChI=1S/C28H30O10/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/h5,7,10,14-15,17-19,29,34-35H,1,6,8-9,11H2,2-4H3/t14-,15+,17+,18-,19-,23+,24-,25-,26-,27+,28-/m0/s1

InChIKey:
VELDODQHYQSJOF-RPKVKFPNSA-N

DeepSMILES:
O[C@@H]C=CCC=CC=O)[C@@]6[C@@H][C@@H]%10[C@@]O)O[C@@][C@@H]C5=O))[C@]C)C[C@H][C@]6C)OC=O)[C@]9CC%15))O)))))OC=O)C6=C)))))))))))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CC1C1C(=O)C3OC14C(CCC1C5C(=O)C=CCC5=CCC31)C(=O)OC24

Scaffold Graph/Node level:
CC1C(O)OC2CC1C1C(O)C3OC14C(CCC1C3CCC3CCCC(O)C31)C(O)OC24

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

---

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: 3.703

---

Chemical structure download