Summary

IMPPAT Phytochemical identifier: IMPHY010357

Phytochemical name: Dihydrocorynantheine

Synonymous chemical names:
dihydrocorynantheine

External chemical identifiers:
CID:3039336, ChEMBL:CHEMBL4204335, ChEBI:70074, ZINC:ZINC000017327678, FDASRS:3O2FX8N0QQ, SureChEMBL:SCHEMBL2955741

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Chemical structure information

SMILES:
CO/C=C([C@H]1C[C@@H]2N(C[C@@H]1CC)CCc1c2[nH]c2c1cccc2)/C(=O)OC

InChI:
InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20-/m0/s1

InChIKey:
NMLUOJBSAYAYEM-XPOGPMDLSA-N

DeepSMILES:
CO/C=C[C@H]C[C@@H]NC[C@@H]6CC))))CCcc6[nH]cc5cccc6)))))))))))))))/C=O)OC

Functional groups:
CN(C)C, CO/C=C(C)C(=O)OC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c3c([nH]c2c1)C1CCCCN1CC3

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C2CCN2CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CC1C3CCCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Corynanthean-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 1.436

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Chemical structure download