Summary

IMPPAT Phytochemical identifier: IMPHY003335

Phytochemical name: Dehydrodicentrine

Synonymous chemical names:
dehydrodicenrine, dehydrodicentrine

External chemical identifiers:
CID:3084326, ChEMBL:CHEMBL456942, MolPort-044-727-242

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Chemical structure information

SMILES:
COc1cc2c(cc1OC)cc1c3c2c2OCOc2cc3CCN1C

InChI:
InChI=1S/C20H19NO4/c1-21-5-4-11-7-17-20(25-10-24-17)19-13-9-16(23-3)15(22-2)8-12(13)6-14(21)18(11)19/h6-9H,4-5,10H2,1-3H3

InChIKey:
HIZKFQOZVOUKDP-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC))))cccc6cOCOc5cc9CCN%13C

Functional groups:
c1cOCO1, cN(C)C, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)cc1c3c(cc4c(c32)OCO4)CCN1

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

NP-Likeness score: 1.066

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Chemical structure download