Summary

IMPPAT Phytochemical identifier: IMPHY009799

Phytochemical name: Purpnigenin

Synonymous chemical names:
purpnigenin (aglycone of purpnin is 3β, 14β, 15α-trihydroxypreg-5-en-20-one)

External chemical identifiers:
CID:12314763, ZINC:ZINC000255244432

---

Chemical structure information

SMILES:
O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@]3(O)[C@@H](O)C[C@@H]2C(=O)C)C)C1)C

InChI:
InChI=1S/C21H32O4/c1-12(22)17-11-18(24)21(25)16-5-4-13-10-14(23)6-8-19(13,2)15(16)7-9-20(17,21)3/h4,14-18,23-25H,5-11H2,1-3H3/t14-,15-,16+,17+,18-,19-,20+,21+/m0/s1

InChIKey:
NFYYPFILPLFEGH-MXYSOCMLSA-N

DeepSMILES:
O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@]6O)[C@@H]O)C[C@@H]5C=O)C))))))C))))))))C6))C

Functional groups:
CC(C)=O, CC=C(C)C, CO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC3CCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Pregnane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Pregnane steroids

NP-Likeness score: 2.933

---

Chemical structure download