Summary

IMPPAT Phytochemical identifier: IMPHY007723

Phytochemical name: Bregenin

Synonymous chemical names:
bregenin

External chemical identifiers:
CID:86277928

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Chemical structure information

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

InChI:
InChI=1S/C21H32O5/c1-12(22)21(26)17(24)11-20(25)16-5-4-13-10-14(23)6-8-18(13,2)15(16)7-9-19(20,21)3/h4,14-17,23-26H,5-11H2,1-3H3/t14-,15-,16+,17+,18-,19-,20-,21-/m0/s1

InChIKey:
JDNIGFBXTBYWCN-AXSQLCHVSA-N

DeepSMILES:
O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@]6O)C[C@H][C@@]5O)C=O)C)))O))))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: 2.532

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Chemical structure download