Summary

IMPPAT Phytochemical identifier: IMPHY003626

Phytochemical name: 3-Oxo-coronaridine

Synonymous chemical names:
3-oxo-coronaridine

External chemical identifiers:
CID:14061714, ChEMBL:CHEMBL488412, ZINC:ZINC000101017018, MolPort-047-145-755

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Chemical structure information

SMILES:
CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2=O)CCc1c3[nH]c2c1cccc2)C(=O)OC

InChI:
InChI=1S/C21H24N2O3/c1-3-12-10-13-11-21(20(25)26-2)17-15(8-9-23(18(12)21)19(13)24)14-6-4-5-7-16(14)22-17/h4-7,12-13,18,22H,3,8-11H2,1-2H3/t12-,13-,18-,21+/m0/s1

InChIKey:
MMMDVGMDEBDBOH-UFUGXISJSA-N

DeepSMILES:
CC[C@H]C[C@H]C[C@@][C@H]6NC6=O))CCcc7[nH]cc5cccc6)))))))))))))C=O)OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2CCC3C(C2)c2[nH]c4ccccc4c2CCN13

Scaffold Graph/Node level:
OC1C2CCC3C(C2)C2NC4CCCCC4C2CCN13

Scaffold Graph level:
CC1C2CCC3C1CCC1C4CCCCC4CC1C3C2

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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: 1.555

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Chemical structure download