Summary

IMPPAT Phytochemical identifier: IMPHY014849

Phytochemical name: Buxtamine

Synonymous chemical names:
buxtauine

External chemical identifiers:
CID:12305373, ChEMBL:CHEMBL3391816, ZINC:ZINC000033830019

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Chemical structure information

SMILES:
CN[C@H]1CC[C@]23[C@H](C1=C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@H]([C@@H]2C(=O)C)O)C

InChI:
InChI=1S/C24H37NO2/c1-14-16-6-7-19-22(4)12-18(27)20(15(2)26)21(22,3)10-11-24(19)13-23(16,24)9-8-17(14)25-5/h16-20,25,27H,1,6-13H2,2-5H3/t16-,17-,18+,19-,20-,21+,22-,23+,24-/m0/s1

InChIKey:
KTASKRCJBXZGMH-WMYNZDBHSA-N

DeepSMILES:
CN[C@H]CC[C@@][C@H]C6=C))CC[C@@H][C@@]6C7)CC[C@][C@@]6C)C[C@H][C@@H]5C=O)C)))O))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC23CC24CCC2CCCC2C4CCC13

Scaffold Graph/Node level:
CC1CCCC23CC24CCC2CCCC2C4CCC13

Scaffold Graph level:
CC1CCCC23CC24CCC2CCCC2C4CCC13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Steroidal alkaloids

NP-Likeness score: 3.19

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Chemical structure download