Summary

IMPPAT Phytochemical identifier: IMPHY001370

Phytochemical name: [(1R,9R,10S,12R,13S,14R,16S,17R,18R)-13-ethyl-14-hydroxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate

Synonymous chemical names:
17-o-acetylnorajmaline

External chemical identifiers:
CID:102420134, ZINC:ZINC000004102220

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Chemical structure information

SMILES:
CC[C@@H]1[C@@H](O)N2[C@@H]3[C@H]4[C@H]1C[C@H]2[C@H]1[C@@]([C@@H]4OC(=O)C)(C3)c2c(N1)cccc2

InChI:
InChI=1S/C21H26N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h4-7,11-12,15-20,22,25H,3,8-9H2,1-2H3/t11-,12-,15-,16-,17+,18-,19+,20+,21+/m0/s1

InChIKey:
VAOXSMUPPRUEKF-FJAUVILBSA-N

DeepSMILES:
CC[C@@H][C@@H]O)N[C@@H][C@H][C@H]6C[C@H]6[C@H][C@@][C@@H]7OC=O)C))))C8)ccN5)cccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)NC1C3CC4CCN3C3CC21CC43

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C3CC4CCN3C3CC21CC43

Scaffold Graph level:
C1CCC2C(C1)CC1C3CC4CCC3C3CC21CC43

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Ajmaline-sarpagine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 2.457

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Chemical structure download