Summary

IMPPAT Phytochemical identifier: IMPHY015956

Phytochemical name: Thiocolchicine

Synonymous chemical names:
thiocolchicine

External chemical identifiers:
CID:17648, ChEMBL:CHEMBL18981, ZINC:ZINC000005203255, FDASRS:47541468FI, SureChEMBL:SCHEMBL43160, MolPort-006-114-646

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Chemical structure information

SMILES:
COc1c2-c3ccc(c(=O)cc3[C@H](CCc2cc(c1OC)OC)NC(=O)C)SC

InChI:
InChI=1S/C22H25NO5S/c1-12(24)23-16-8-6-13-10-18(26-2)21(27-3)22(28-4)20(13)14-7-9-19(29-5)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1

InChIKey:
CMEGANPVAXDBPL-INIZCTEOSA-N

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

Functional groups:
CC(=O)NC, c=O, cOC, cSC

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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: 0.624

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Chemical structure download