Summary

IMPPAT Phytochemical identifier: IMPHY009942

Phytochemical name: Venalstonidine

Synonymous chemical names:
venalstonidine

External chemical identifiers:
CID:176438

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Chemical structure information

SMILES:
COC(=O)[C@@H]1C[C@]23CC[C@]41Nc1c(C54[C@H]3N(CC5)C[C@H]3[C@@H]2O3)cccc1

InChI:
InChI=1S/C21H24N2O3/c1-25-17(24)13-10-19-6-7-21(13)20(12-4-2-3-5-14(12)22-21)8-9-23(18(19)20)11-15-16(19)26-15/h2-5,13,15-16,18,22H,6-11H2,1H3/t13-,15-,16-,18-,19+,20?,21+/m0/s1

InChIKey:
PKVIZXKEMISSGB-JDGDXTPDSA-N

DeepSMILES:
COC=O)[C@@H]C[C@@]CC[C@@]6NccC5[C@H]9NCC5))C[C@H][C@@H]%13O3)))))))cccc6

Functional groups:
CN(C)C, COC(C)=O, C[C@@H]1O[C@@H]1C, cNC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)NC13CCC4(CC1)C1OC1CN1CCC23C14

Scaffold Graph/Node level:
C1CCC2C(C1)NC13CCC4(CC1)C1OC1CN1CCC23C14

Scaffold Graph level:
C1CCC2C(C1)CC13CCC4(CC1)C1CC1CC1CCC23C14

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aspidofractine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type

NP-Likeness score: 2.294

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Chemical structure download