Summary

IMPPAT Phytochemical identifier: IMPHY014682

Phytochemical name: 19-O-acetylhorhammericine

Synonymous chemical names:
19-o-acetyl-horhammericine

External chemical identifiers:
CID:138911117, ChEBI:144376

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Chemical structure information

SMILES:
COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)([C@H](OC(=O)C)C)[C@H]1O[C@H]1C[NH+]2CC4)cccc3

InChI:
InChI=1S/C23H26N2O5/c1-12(29-13(2)26)23-10-14(20(27)28-3)18-22(15-6-4-5-7-16(15)24-18)8-9-25(21(22)23)11-17-19(23)30-17/h4-7,12,17,19,21,24H,8-11H2,1-3H3/p+1/t12-,17+,19+,21-,22+,23+/m1/s1

InChIKey:
UHJSNZNSAVJLSA-TZQKRGQNSA-O

DeepSMILES:
COC=O)C=CNcc[C@]5[C@@H][C@@]C9)[C@H]OC=O)C)))C))[C@H]O[C@H]3C[NH+]7CC%10))))))))))cccc6

Functional groups:
CC(=O)OC, C[C@@H]1O[C@@H]1C, C[NH+](C)C, cNC(C)=C(C)C(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2Nc3ccccc3C23CC[NH+]2CC4OC4C(C1)C23

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CCC3C4OC4CN4CCC12C34

Scaffold Graph level:
C1CCC2C(C1)CC1CCC3C4CC4CC4CCC12C43

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aspidospermatan-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type, Aspidosperma type

NP-Likeness score: 1.542

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Chemical structure download