Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003585

Phytochemical name: Colchicine

Synonymous chemical names:
colchicene, colchicine

External chemical identifiers:
CID:CID_6167, ChEMBL:CHEMBL107, ChEBI:CHEBI:27882, ZINC:ZINC000000621853, FDASRS:SML2Y3J35T, SureChEMBL:SCHEMBL8469, MolPort-001-742-594

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Chemical structure information

SMILES:
COc1c(OC)cc2c(-c3ccc(c(=O)cc3[C@H](CC2)NC(=O)C)OC)c1OC

InChI:
InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1

InChIKey:
IAKHMKGGTNLKSZ-INIZCTEOSA-N

DeepSMILES:
COccOC))ccc-ccccc=O)cc7[C@H]CC%12))NC=O)C)))))))OC))))))c6OC

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

Link to spectral information:
MSBNK-NaToxAq-NA002291, MSBNK-NaToxAq-NA002292, MSBNK-NaToxAq-NA002293, MSBNK-NaToxAq-NA002294, MSBNK-NaToxAq-NA002687, MSBNK-NaToxAq-NA002688, MSBNK-NaToxAq-NA002689, MSBNK-NaToxAq-NA002690, MSBNK-NaToxAq-NA002691, MSBNK-NaToxAq-NA003071, MSBNK-NaToxAq-NA003070, MSBNK-NaToxAq-NA003072, MSBNK-NaToxAq-NA003073, MSBNK-NaToxAq-NA003434, MSBNK-NaToxAq-NA003435, MSBNK-NaToxAq-NA003436, MSBNK-NaToxAq-NA003437, MSBNK-NaToxAq-NA003438, MSBNK-NaToxAq-NA003069, MSBNK-LCSB-LU032806, MSBNK-NaToxAq-NA002290, MSBNK-LCSB-LU032804, MSBNK-ACES_SU-AS000545, MSBNK-ACES_SU-AS001408, MSBNK-Athens_Univ-AU117102, MSBNK-Athens_Univ-AU117103, MSBNK-Athens_Univ-AU117104, MSBNK-Athens_Univ-AU117105, MSBNK-Athens_Univ-AU117207, MSBNK-Athens_Univ-AU117208, MSBNK-LCSB-LU032805, MSBNK-Athens_Univ-AU117209, MSBNK-Athens_Univ-AU117211, MSBNK-Fiocruz-FIO00425, MSBNK-Fiocruz-FIO00426, MSBNK-Fiocruz-FIO00427, MSBNK-Fiocruz-FIO00428, MSBNK-Fiocruz-FIO00429, MSBNK-LCSB-LU032801, MSBNK-LCSB-LU032802, MSBNK-LCSB-LU032803, MSBNK-Athens_Univ-AU117210

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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: 0.755

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Chemical structure download