Summary

IMPPAT Phytochemical identifier: IMPHY002427

Phytochemical name: Regholarrhenine D

Synonymous chemical names:
regholarrhenine d

External chemical identifiers:
CID:101529337, ZINC:ZINC000153116199

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Chemical structure information

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

InChI:
InChI=1S/C23H38N2O/c1-15-19-7-8-21-18-6-5-16-13-17(24(3)4)9-11-22(16,2)20(18)10-12-23(19,21)14-25(15)26/h5,15,17-21,26H,6-14H2,1-4H3/t15-,17-,18+,19+,20-,21-,22-,23-/m0/s1

InChIKey:
IJXJZTJHUIMUND-ALCLCTQTSA-N

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

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

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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: Organoheterocyclic compounds

ClassyFire Class: Azaspirodecane derivatives

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Steroidal alkaloids

NP-Likeness score: 2.157

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Chemical structure download