Summary

IMPPAT Phytochemical identifier: IMPHY012327

Phytochemical name: Mecambrine

Synonymous chemical names:
mecambrine

External chemical identifiers:
CID:121336, ChEBI:6705

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Chemical structure information

SMILES:
O=C1C=CC2(C=C1)C[C@H]1c3c2c2OCOc2cc3CCN1C

InChI:
InChI=1S/C18H17NO3/c1-19-7-4-11-8-14-17(22-10-21-14)16-15(11)13(19)9-18(16)5-2-12(20)3-6-18/h2-3,5-6,8,13H,4,7,9-10H2,1H3/t13-/m0/s1

InChIKey:
NMVDXQMYKKNYFO-ZDUSSCGKSA-N

DeepSMILES:
O=CC=CCC=C6))C[C@H]cc5cOCOc5cc9CCN%13C

Functional groups:
CN(C)C, O=C1C=CCC=C1, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2(C=C1)CC1NCCc3cc4c(c2c31)OCO4

Scaffold Graph/Node level:
OC1CCC2(CC1)CC1NCCC3CC4OCOC4C2C31

Scaffold Graph level:
CC1CCC2(CC1)CC1CCCC3CC4CCCC4C2C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Proaporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.851

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Chemical structure download