Summary

IMPPAT Phytochemical identifier: IMPHY000764

Phytochemical name: Trimethylcolchicinic acid

Synonymous chemical names:
trimethylcolchicinic acid

External chemical identifiers:
CID:453131, ChEMBL:CHEMBL517186, ZINC:ZINC000019632731, FDASRS:333BVY614O, MolPort-006-115-382

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Chemical structure information

SMILES:
COc1c(OC)c(OC)cc2c1-c1ccc(c(=O)cc1[C@H](CC2)N)O

InChI:
InChI=1S/C19H21NO5/c1-23-16-8-10-4-6-13(20)12-9-15(22)14(21)7-5-11(12)17(10)19(25-3)18(16)24-2/h5,7-9,13H,4,6,20H2,1-3H3,(H,21,22)/t13-/m0/s1

InChIKey:
IRVWPZRYDQROLU-ZDUSSCGKSA-N

DeepSMILES:
COccOC))cOC))ccc6-ccccc=O)cc7[C@H]CC%12))N)))))O

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

ClassyFire Subclass: Tropolones

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Phenethylisoquinoline alkaloids

NP-Likeness score: 1.319

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Chemical structure download