Summary

IMPPAT Phytochemical identifier: IMPHY011282

Phytochemical name: o-Methylflavinantine

Synonymous chemical names:
o-methylflavinantine

External chemical identifiers:
CID:11724883, ChEMBL:CHEMBL490139, ZINC:ZINC000036375305

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Chemical structure information

SMILES:
COC1=C[C@@]23CCN([C@@H](C2=CC1=O)Cc1c3cc(OC)c(c1)OC)C

InChI:
InChI=1S/C20H23NO4/c1-21-6-5-20-11-19(25-4)16(22)9-14(20)15(21)7-12-8-17(23-2)18(24-3)10-13(12)20/h8-11,15H,5-7H2,1-4H3/t15-,20-/m1/s1

InChIKey:
DBPGJIUVRZHFCM-FOIQADDNSA-N

DeepSMILES:
COC=C[C@@]CCN[C@@H]C6=CC%10=O))))Ccc8ccOC))cc6)OC)))))))))C

Functional groups:
CN(C)C, COC1=CCC(C)=CC1=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC23CCNC(Cc4ccccc42)C3=C1

Scaffold Graph/Node level:
OC1CCC23CCNC(CC4CCCCC42)C3C1

Scaffold Graph level:
CC1CCC23CCCC(CC4CCCCC42)C3C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenanthrenes and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Morphinan alkaloids

NP-Likeness score: 2.122

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Chemical structure download