Summary

IMPPAT Phytochemical identifier: IMPHY009904

Phytochemical name: 1,2-Didemethylcolchicine

Synonymous chemical names:
1,2-didemethyl colchicine, 1,2-didemethylcolchicine

External chemical identifiers:
CID:100174, ChEMBL:CHEMBL1975605

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Chemical structure information

SMILES:
COc1ccc2-c3c(CCC(c2cc1=O)NC(=O)C)cc(c(c3O)O)OC

InChI:
InChI=1S/C20H21NO6/c1-10(22)21-14-6-4-11-8-17(27-3)19(24)20(25)18(11)12-5-7-16(26-2)15(23)9-13(12)14/h5,7-9,14,24-25H,4,6H2,1-3H3,(H,21,22)

InChIKey:
QCOIAAVYXNEUDX-UHFFFAOYSA-N

DeepSMILES:
COcccc-ccCCCc7cc%12=O))))NC=O)C))))))cccc6O))O))OC

Functional groups:
CNC(C)=O, c=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cccc2c(c1)CCCc1ccccc1-2

Scaffold Graph/Node level:
OC1CCCC2C(CCCC3CCCCC32)C1

Scaffold Graph level:
CC1CCCC2C(CCCC3CCCCC32)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbon derivatives

ClassyFire Class: Tropones

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Phenethylisoquinoline alkaloids

NP-Likeness score: 0.998

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Chemical structure download