Summary

IMPPAT Phytochemical identifier: IMPHY013099

Phytochemical name: Metaphanine

Synonymous chemical names:
metaphanine

External chemical identifiers:
CID:12312776, ChEMBL:CHEMBL1187163, ZINC:ZINC000039205776, FDASRS:0GES8NR11A

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Chemical structure information

SMILES:
COc1ccc2c(c1OC)[C@]13CCN([C@]43C[C@@H]2O[C@]4(C(=O)CC1)O)C

InChI:
InChI=1S/C19H23NO5/c1-20-9-8-17-7-6-14(21)19(22)18(17,20)10-13(25-19)11-4-5-12(23-2)16(24-3)15(11)17/h4-5,13,22H,6-10H2,1-3H3/t13-,17+,18-,19-/m0/s1

InChIKey:
VGXWMITWMBIILG-PZGXJPJSSA-N

DeepSMILES:
COcccccc6OC)))[C@@]CCN[C@@]5C[C@@H]9O[C@]5C=O)CC%12)))O))))))C

Functional groups:
CC(=O)[C@](C)(O)OC, CN(C)C, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC23CCNC24CC(OC14)c1ccccc13

Scaffold Graph/Node level:
OC1CCC23CCNC24CC(OC14)C1CCCCC13

Scaffold Graph level:
CC1CCC23CCCC24CC(CC14)C1CCCCC13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Hasubanan alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Hasubanan alkaloids, Isoquinoline alkaloids

NP-Likeness score: 2.626

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Chemical structure download