Summary

IMPPAT Phytochemical identifier: IMPHY011503

Phytochemical name: Catharanthine

Synonymous chemical names:
catharanthine

External chemical identifiers:
CID:7073234, ZINC:ZINC000100476886, MolPort-010-969-348

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Chemical structure information

SMILES:
CCC1=C[C@@H]2CN3[C@@H]1[C@@](C2)(C(=O)OC)c1[nH]c2c(c1CC3)cccc2

InChI:
InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13-,19-,21-/m0/s1

InChIKey:
CMKFQVZJOWHHDV-LPLGYCIKSA-N

DeepSMILES:
CCC=C[C@@H]CN[C@@H]6[C@@]C6)C=O)OC)))c[nH]ccc5CC%10)))cccc6

Functional groups:
CC(C)=CC, CN(C)C, COC(C)=O, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C3CC1CN2CCc1c3[nH]c2ccccc12

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C2CCN2CC3CCC2C1C3

Scaffold Graph level:
C1CCC2C(C1)CC1C2CCC2CC3CCC2C1C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Ibogan-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Iboga type

NP-Likeness score: 1.474

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Chemical structure download