Summary

IMPPAT Phytochemical identifier: IMPHY011169

Phytochemical name: Holarrhenine

Synonymous chemical names:
holarrhenine

External chemical identifiers:
CID:12310556, ZINC:ZINC000039205635, FDASRS:T3M9HB3VDU, SureChEMBL:SCHEMBL4994484

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Chemical structure information

SMILES:
CN([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2C[C@@H](O)[C@]24[C@H]3CC[C@@H]4[C@@H](N(C2)C)C)C1)C)C

InChI:
InChI=1S/C24H40N2O/c1-15-19-8-9-20-18-7-6-16-12-17(25(3)4)10-11-23(16,2)21(18)13-22(27)24(19,20)14-26(15)5/h6,15,17-22,27H,7-14H2,1-5H3/t15-,17-,18-,19+,20-,21-,22+,23-,24+/m0/s1

InChIKey:
QESDNCVYXJTJRY-NFKVXLAQSA-N

DeepSMILES:
CN[C@H]CC[C@]C=CC[C@@H][C@@H]6C[C@@H]O)[C@@][C@H]6CC[C@@H]5[C@@H]NC8)C))C)))))))))))))C6))C)))))C

Functional groups:
CC=C(C)C, CN(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC34CNCC3CCC4C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC23CCCC2CCC13

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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: Steroidal alkaloids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Steroidal alkaloids

NP-Likeness score: 2.552

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Chemical structure download