Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005934

Phytochemical name: Vincamine

Synonymous chemical names:
Vincamine, vincamine

External chemical identifiers:
CID:CID_15376, ChEMBL:CHEMBL1165342, ChEBI:CHEBI:9985, ZINC:ZINC000001069082, FDASRS:996XVD0JHT, SureChEMBL:SCHEMBL147179, MolPort-002-510-941

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Chemical structure information

SMILES:
COC(=O)[C@@]1(O)C[C@]2(CC)CCCN3[C@@H]2c2n1c1ccccc1c2CC3

InChI:
InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1

InChIKey:
RXPRRQLKFXBCSJ-GIVPXCGWSA-N

DeepSMILES:
COC=O)[C@@]O)C[C@]CC))CCCN[C@@H]6cn%10cccccc6c9CC%13

Functional groups:
COC(C)=O, CO, CN(C)C, cn(c)C

Link to spectral information:
MSBNK-NaToxAq-NA002948, MSBNK-NaToxAq-NA003319, MSBNK-NaToxAq-NA003320, MSBNK-NaToxAq-NA003321, MSBNK-NaToxAq-NA003322, MSBNK-NaToxAq-NA002947, MSBNK-NaToxAq-NA003689, MSBNK-NaToxAq-NA003690, MSBNK-NaToxAq-NA003691, MSBNK-NaToxAq-NA003692, MSBNK-NaToxAq-NA003693, MSBNK-NaToxAq-NA003323, MSBNK-NaToxAq-NA002946, MSBNK-LCSB-LU016801, MSBNK-NaToxAq-NA002944, MSBNK-NaToxAq-NA002555, MSBNK-NaToxAq-NA002554, MSBNK-NaToxAq-NA002553, MSBNK-NaToxAq-NA002552, MSBNK-NaToxAq-NA002551, MSBNK-LCSB-LU016806, MSBNK-LCSB-LU016805, MSBNK-LCSB-LU016804, MSBNK-LCSB-LU016803, MSBNK-LCSB-LU016802, MSBNK-NaToxAq-NA002945, MSBNK-ACES_SU-AS000779

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)c1c3n2CCC2CCCN(CC1)C32

Scaffold Graph/Node level:
C1CCC2C(C1)C1CCN3CCCC4CCN2C1C43

Scaffold Graph level:
C1CC2CCC3C4CCCCC4C4CCC(C1)C2C34

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Eburnan-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma-Iboga hybrid type (Vinca alkaloids)

NP-Likeness score: 1.388

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Chemical structure download