Summary

IMPPAT Phytochemical identifier: IMPHY008503

Phytochemical name: Mecambridine

Synonymous chemical names:
mecambridine

External chemical identifiers:
CID:161692

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Chemical structure information

SMILES:
COc1cc2CN3CCc4c([C@@H]3Cc2c(c1OC)CO)c(OC)c1c(c4)OCO1

InChI:
InChI=1S/C22H25NO6/c1-25-17-7-13-9-23-5-4-12-6-18-21(29-11-28-18)22(27-3)19(12)16(23)8-14(13)15(10-24)20(17)26-2/h6-7,16,24H,4-5,8-11H2,1-3H3/t16-/m0/s1

InChIKey:
RJZGHQFMKACAHM-INIZCTEOSA-N

DeepSMILES:
COcccCNCCcc[C@@H]6Cc%10cc%14OC)))CO))))))cOC))ccc6)OCO5

Functional groups:
CN(C)C, CO, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1c3cc4c(cc3CCN1C2)OCO4

Scaffold Graph/Node level:
C1CCC2CN3CCC4CC5OCOC5CC4C3CC2C1

Scaffold Graph level:
C1CCC2CC3C(CCC4CC5CCCC5CC43)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Protoberberine alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Protoberberine alkaloids

NP-Likeness score: 1.32

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Chemical structure download