Summary

IMPPAT Phytochemical identifier: IMPHY002385

Phytochemical name: 2,3-Didemethyl-n-deacetylcolchicine

Synonymous chemical names:
2,3-didemethyl-n-deacetylcolchicine

Chemical structure information

SMILES:
COc1c2-c3ccc(c(=O)cc3[C@H](CCc2cc(c1O)O)N)OC

InChI:
InChI=1S/C18H19NO5/c1-23-15-6-4-10-11(8-13(15)20)12(19)5-3-9-7-14(21)17(22)18(24-2)16(9)10/h4,6-8,12,21-22H,3,5,19H2,1-2H3/t12-/m0/s1

InChIKey:
OEVREMJUFSNZLY-LBPRGKRZSA-N

DeepSMILES:
COcc-ccccc=O)cc7[C@H]CCc%12ccc%16O))O))))))N)))))OC

Functional groups:
CN, 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: 1.616

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Chemical structure download