Summary

IMPPAT Phytochemical identifier: IMPHY012979

Phytochemical name: Holaphylline

Synonymous chemical names:
holaphylline

External chemical identifiers:
CID:9973861, ZINC:ZINC000034059103

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Chemical structure information

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

InChI:
InChI=1S/C22H35NO/c1-14(24)18-7-8-19-17-6-5-15-13-16(23-4)9-11-21(15,2)20(17)10-12-22(18,19)3/h5,16-20,23H,6-13H2,1-4H3/t16-,17-,18+,19-,20-,21-,22+/m0/s1

InChIKey:
OWRKWFAIPXJPJE-BIBIXIOVSA-N

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

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

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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: 2.35

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Chemical structure download