Summary

IMPPAT Phytochemical identifier: IMPHY002562

Phytochemical name: Regholarrhenine F

Synonymous chemical names:
regholarrhenine f

External chemical identifiers:
CID:14543701, ZINC:ZINC000121266054

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Chemical structure information

SMILES:
OC[C@@]12CC[C@H]3[C@H]([C@@H]2CC[C@@H]1[C@@H](N(C)C)C)CC=C1[C@]3(C)CC[C@@H](C1)N(C)C

InChI:
InChI=1S/C25H44N2O/c1-17(26(3)4)21-9-10-23-20-8-7-18-15-19(27(5)6)11-13-24(18,2)22(20)12-14-25(21,23)16-28/h7,17,19-23,28H,8-16H2,1-6H3/t17-,19-,20+,21+,22-,23-,24-,25-/m0/s1

InChIKey:
UCNIUVSOJLHWRM-DPBQVHGISA-N

DeepSMILES:
OC[C@]CC[C@H][C@H][C@@H]6CC[C@@H]9[C@@H]NC)C))C))))))CC=C[C@]6C)CC[C@@H]C6)NC)C

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

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Steroids, Pseudoalkaloids

NP Classifier Class: Pregnane steroids, Steroidal alkaloids

NP-Likeness score: 2.48

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Chemical structure download