Summary

IMPPAT Phytochemical identifier: IMPHY005290

Phytochemical name: 1-Demethylcolchicine

Synonymous chemical names:
demethylcolchicine

External chemical identifiers:
CID:18702, ChEMBL:CHEMBL89092, SureChEMBL:SCHEMBL15151764

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Chemical structure information

SMILES:
COc1c(OC)cc2c(-c3ccc(c(=O)cc3[C@H](CC2)NC(=O)C)OC)c1O

InChI:
InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(27-3)21(28-4)20(25)19(12)13-6-8-17(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1

InChIKey:
IGLDJTYPTSDFND-HNNXBMFYSA-N

DeepSMILES:
COccOC))ccc-ccccc=O)cc7[C@H]CC%12))NC=O)C)))))))OC))))))c6O

Functional groups:
CC(=O)NC, 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: 1

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Chemical structure download