Summary

IMPPAT Phytochemical identifier: IMPHY010824

Phytochemical name: Regholarrhenine B

Synonymous chemical names:
regholarrhenine b

Chemical structure information

SMILES:
O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]23[C@H]1CC[C@@H]3[C@@H](NC2)C)C

InChI:
InChI=1S/C21H29NO2/c1-12-16-5-6-17-15-4-3-13-9-14(23)7-8-20(13,2)19(15)18(24)10-21(16,17)11-22-12/h7-9,12,15-19,22,24H,3-6,10-11H2,1-2H3/t12-,15-,16+,17-,18+,19+,20-,21-/m0/s1

InChIKey:
VZEOMTUPOPCHIZ-RSOCUBRASA-N

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

Functional groups:
CC1=CC(=O)C=CC1, CNC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(=C1)CCC1C2CCC23CNCC2CCC13

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC24CNCC2CCC34)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC24CCCC2CCC34)C1

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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: Oxosteroids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Steroidal alkaloids

NP-Likeness score: 3.029

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Chemical structure download