Summary

IMPPAT Phytochemical identifier: IMPHY014696

Phytochemical name: Methyl 2,3-didehydroaspidospermidine-3-carboxylate

Synonymous chemical names:
(-)-vincadifformine

External chemical identifiers:
CID:579873, ChEMBL:CHEMBL1617045, MolPort-047-132-854

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Chemical structure information

SMILES:
COC(=O)C1=C2Nc3c(C42C2C(C1)(CC)CCCN2CC4)cccc3

InChI:
InChI=1S/C21H26N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-5,7-8,19,22H,3,6,9-13H2,1-2H3

InChIKey:
GIGFIWJRTMBSRP-UHFFFAOYSA-N

DeepSMILES:
COC=O)C=CNccC5CCC9)CC))CCCN6CC9)))))))))cccc6

Functional groups:
CN(C)C, cNC(C)=C(C)C(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2Nc3ccccc3C23CCN2CCCC(C1)C23

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CCC3CCCN4CCC12C34

Scaffold Graph level:
C1CCC2C(C1)CC1CCC3CCCC4CCC12C34

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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: Aspidosperma type

NP-Likeness score: 1.827

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Chemical structure download