Summary

IMPPAT Phytochemical identifier: IMPHY002158

Phytochemical name: 11-O-Acetylambelline

Synonymous chemical names:
11-o-acetylambelline

External chemical identifiers:
CID:101682301, ZINC:ZINC000031905203

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Chemical structure information

SMILES:
CO[C@H]1C=C[C@@]23[C@@H](C1)N(Cc1c3cc3OCOc3c1OC)C[C@@H]2OC(=O)C

InChI:
InChI=1S/C20H23NO6/c1-11(22)27-17-9-21-8-13-14(7-15-19(18(13)24-3)26-10-25-15)20(17)5-4-12(23-2)6-16(20)21/h4-5,7,12,16-17H,6,8-10H2,1-3H3/t12-,16+,17-,20+/m0/s1

InChIKey:
DZXAUWNEDZVVNU-TXYQZCGRSA-N

DeepSMILES:
CO[C@H]C=C[C@][C@@H]C6)NCcc6ccOCOc5c9OC))))))))))))C[C@@H]5OC=O)C

Functional groups:
CC(=O)OC, CC=CC, CN(C)C, COC, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC23CCN(Cc4cc5c(cc42)OCO5)C3CC1

Scaffold Graph/Node level:
C1CCC23CCN(CC4CC5OCOC5CC42)C3C1

Scaffold Graph level:
C1CC2CC3CC4CCC5(CCCCC45)C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Amaryllidaceae alkaloids

ClassyFire Subclass: Crinine- and haemanthamine-type amaryllidaceae alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Amarylidaceae alkaloids

NP-Likeness score: 2.583

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Chemical structure download