Summary

IMPPAT Phytochemical identifier: IMPHY006694

Phytochemical name: Apovincamine

Synonymous chemical names:
apovincamine

External chemical identifiers:
CID:71204, ChEMBL:CHEMBL1163488, ChEBI:2787, ZINC:ZINC000030726751, FDASRS:504R182ZX7, SureChEMBL:SCHEMBL194507

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Chemical structure information

SMILES:
COC(=O)C1=C[C@]2(CC)CCCN3[C@@H]2c2n1c1ccccc1c2CC3

InChI:
InChI=1S/C21H24N2O2/c1-3-21-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(18(15)19(21)22)17(13-21)20(24)25-2/h4-5,7-8,13,19H,3,6,9-12H2,1-2H3/t19-,21+/m1/s1

InChIKey:
OZDNDGXASTWERN-CTNGQTDRSA-N

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

Functional groups:
CN(C)C, cn(c)C(=CC)C(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=Cn2c3c(c4ccccc42)CCN2CCCC1C32

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 type

NP-Likeness score: 0.803

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Chemical structure download