Summary

IMPPAT Phytochemical identifier: IMPHY000069

Phytochemical name: Digipurpurogenin I

Synonymous chemical names:
digipurpurogenin i

External chemical identifiers:
CID:102248365, ZINC:ZINC000255249323

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Chemical structure information

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

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

InChIKey:
NWFNMRFBJUONKD-JRRMKBMNSA-N

DeepSMILES:
O[C@H]CC[C@]C=CC[C@@H][C@@H]6C[C@H]O)[C@][C@]6O)CC[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:
C1=C2CCCCC2C2CCC3CCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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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: 3.038

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Chemical structure download