Summary

IMPPAT Phytochemical identifier: IMPHY000894

Phytochemical name: N-Methylactinodaphnine

Synonymous chemical names:
n-methyl-actinodaphnin, n-methylactinodaphnine

External chemical identifiers:
CID:4440434

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Chemical structure information

SMILES:
COc1cc2-c3c4OCOc4cc4c3C(Cc2cc1O)N(C)CC4

InChI:
InChI=1S/C19H19NO4/c1-20-4-3-10-7-16-19(24-9-23-16)18-12-8-15(22-2)14(21)6-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3

InChIKey:
MPWZJVCAMFAIGV-UHFFFAOYSA-N

DeepSMILES:
COccc-ccOCOc5ccc9CCc%13cc%17O)))))NC)CC6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4

Scaffold Graph/Node level:
C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31

Scaffold Graph level:
C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids, Isoquinoline alkaloids

NP-Likeness score: 1.832

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Chemical structure download