Summary

IMPPAT Phytochemical identifier: IMPHY014544

Phytochemical name: alpha-Digiprogenin

Synonymous chemical names:
alpha-digiprogenin

External chemical identifiers:
CID:101297684

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Chemical structure information

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

InChI:
InChI=1S/C21H28O5/c1-11(22)15-9-17(25)21(26)14-5-4-12-8-13(23)6-7-19(12,2)18(14)16(24)10-20(15,21)3/h4,13-15,18,23,26H,5-10H2,1-3H3/t13-,14+,15-,18+,19-,20+,21+/m0/s1

InChIKey:
HHYUGCQBWAMDLS-CSWSDLTMSA-N

DeepSMILES:
O[C@H]CC[C@]C=CC[C@@H][C@@H]6C=O)C[C@][C@]6O)C=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=C1CCC2CC(=O)C3C4CCCCC4=CCC3C12

Scaffold Graph/Node level:
OC1CCC2CC(O)C3C4CCCCC4CCC3C12

Scaffold Graph level:
CC1CCC2CC(C)C3C4CCCCC4CCC3C12

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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: Androstane steroids, Pregnane steroids

NP-Likeness score: 2.456

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Chemical structure download