Summary

IMPPAT Phytochemical identifier: IMPHY008809

Phytochemical name: Purprogenin

Synonymous chemical names:
purprogenin

External chemical identifiers:
CID:12314764

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Chemical structure information

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

InChI:
InChI=1S/C21H30O5/c1-11(22)15-9-18(25)21(26)14-5-4-12-8-13(23)6-7-19(12,2)16(14)10-17(24)20(15,21)3/h4,13-16,18,23,25-26H,5-10H2,1-3H3/t13-,14+,15+,16-,18-,19-,20-,21+/m0/s1

InChIKey:
BCXDCCMNJODXDN-LDLFOAAXSA-N

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C3CCCCC3=CCC2C2CCCC12

Scaffold Graph/Node level:
OC1CC2C3CCCCC3CCC2C2CCCC12

Scaffold Graph level:
CC1CC2C3CCCCC3CCC2C2CCCC12

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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: Pregnane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Pregnane steroids

NP-Likeness score: 2.7

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Chemical structure download