Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009330

Phytochemical name: Evodiamine

Synonymous chemical names:
Evodiamine,(+)-, Evodiamine, (+)-evodiamine, evodiamine

External chemical identifiers:
CID:CID_442088, ChEMBL:CHEMBL463165, ChEBI:CHEBI:4948, ZINC:ZINC000000898159, FDASRS:C01825BVNL, SureChEMBL:SCHEMBL682158, MolPort-005-910-652

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Chemical structure information

SMILES:
O=C1c2ccccc2N([C@H]2N1CCc1c2[nH]c2c1cccc2)C

InChI:
InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3/t18-/m0/s1

InChIKey:
TXDUTHBFYKGSAH-SFHVURJKSA-N

DeepSMILES:
O=Ccccccc6N[C@H]N%10CCcc6[nH]cc5cccc6)))))))))))))C

Functional groups:
c[C@H]1N(C)ccC(=O)N1C, c[nH]c

Link to spectral information:
MSBNK-RIKEN_NPDepo-CB000137, MSBNK-RIKEN_NPDepo-NGA03229, MSBNK-RIKEN_NPDepo-NGA03230, MSBNK-RIKEN_NPDepo-NGA03231, MSBNK-RIKEN_NPDepo-NGA03232

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2NC2c3[nH]c4ccccc4c3CCN12

Scaffold Graph/Node level:
OC1C2CCCCC2NC2C3NC4CCCCC4C3CCN12

Scaffold Graph level:
CC1C2CCCCC2CC2C1CCC1C3CCCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Pyridoindoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP Classifier Class: Benzodiazepine alkaloids

NP-Likeness score: 0.166

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Chemical structure download