Summary

IMPPAT Phytochemical identifier: IMPHY003100

Phytochemical name: 3-Desmethylcolchicine

Synonymous chemical names:
3-acetyl-3-demethylcolchicine, 3-demethyl colchicine, 3-demethylcolchicine, 3-desmethylcolchicine

External chemical identifiers:
CID:299664, ChEMBL:CHEMBL1081, ZINC:ZINC000004212843, FDASRS:C939KS8QEL, SureChEMBL:SCHEMBL12246871

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Chemical structure information

SMILES:
COc1ccc2-c3c(CC[C@@H](c2cc1=O)NC(=O)C)cc(c(c3OC)OC)O

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

InChIKey:
JRRUSQGIRBEMRN-HNNXBMFYSA-N

DeepSMILES:
COcccc-ccCC[C@@H]c7cc%12=O))))NC=O)C))))))cccc6OC)))OC)))O

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: 1.084

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Chemical structure download