Summary

IMPPAT Phytochemical identifier: IMPHY006712

Phytochemical name: 3-Methoxyicajine

Synonymous chemical names:
3-methoxyicajine

External chemical identifiers:
CID:71453399, ChEMBL:CHEMBL2164626, ZINC:ZINC000095552818

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Chemical structure information

SMILES:
COC1=C2CN(C)CC[C@@]34C(=O)C[C@@H]2[C@H]2[C@@H](OC1)CC(=O)N([C@H]32)c1c4cccc1

InChI:
InChI=1S/C23H26N2O4/c1-24-8-7-23-15-5-3-4-6-16(15)25-20(27)10-17-21(22(23)25)13(9-19(23)26)14(11-24)18(28-2)12-29-17/h3-6,13,17,21-22H,7-12H2,1-2H3/t13-,17-,21-,22-,23+/m0/s1

InChIKey:
FAXARKVDBXPYHL-LZZFVXCTSA-N

DeepSMILES:
COC=CCNC)CC[C@@]C=O)C[C@@H]9[C@H][C@@H]OC%14))CC=O)N[C@H]%106)cc%11cccc6

Functional groups:
CC(C)=O, CN(C)C, COC, COC(C)=C(C)C, cN(C)C(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2OCC=C3CNCCC45C(=O)CC3C2C4N1c1ccccc15

Scaffold Graph/Node level:
OC1CC2OCCC3CNCCC45C(O)CC3C2C4N1C1CCCCC15

Scaffold Graph level:
CC1CC2CCCC3CCCCC45C(C)CC3C2C4C1C1CCCCC15

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Carbazoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma-Iboga hybrid type (Vinca alkaloids), Strychnos type

NP-Likeness score: 1.998

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Chemical structure download