Summary

IMPPAT Phytochemical identifier: IMPHY000654

Phytochemical name: N-(2,3-Dihydroxy-1,10-dimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)acetamide

Synonymous chemical names:
2,3-didemethylcolchicine

External chemical identifiers:
CID:100173, ChEMBL:CHEMBL1984076

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Chemical structure information

SMILES:
COc1c2-c3ccc(c(=O)cc3C(CCc2cc(c1O)O)NC(=O)C)OC

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

InChIKey:
DEIXKZGDCOFYAR-UHFFFAOYSA-N

DeepSMILES:
COcc-ccccc=O)cc7CCCc%12ccc%16O))O))))))NC=O)C)))))))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: 1.197

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Chemical structure download