Summary

IMPPAT Phytochemical identifier: IMPHY005915

Phytochemical name: 9,20-Didehydro-17-hydroxy-22-norajmalan-16-carboxylic acid methyl ester

Synonymous chemical names:
quebrachidine, vincarine

External chemical identifiers:
CID:5382842

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Chemical structure information

SMILES:
COC(=O)[C@@]12[C@@H]3C[C@]4([C@@H]2O)[C@@H]([C@H]2N3C/C(=C/C)/C1C2)Nc1c4cccc1

InChI:
InChI=1S/C21H24N2O3/c1-3-11-10-23-15-8-13(11)21(19(25)26-2)16(23)9-20(18(21)24)12-6-4-5-7-14(12)22-17(15)20/h3-7,13,15-18,22,24H,8-10H2,1-2H3/b11-3-/t13?,15-,16-,17+,18-,20+,21+/m0/s1

InChIKey:
RLUORQGMBKDXPO-BELZCFSLSA-N

DeepSMILES:
COC=O)[C@][C@@H]C[C@][C@@H]5O))[C@@H][C@H]N6C/C=C/C))/C%10C6))))))Ncc5cccc6

Functional groups:
C/C=C(C)C, CN(C)C, CO, COC(C)=O, cNC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CN2C3CC45CC3C1CC2C4Nc1ccccc15

Scaffold Graph/Node level:
CC1CN2C3CC45CC3C1CC2C4NC1CCCCC15

Scaffold Graph level:
CC1CC2C3CC45CC3C1CC2C4CC1CCCCC15

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Corynanthean-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 2.255

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Chemical structure download