Compound Identification
SMILES
C[C@H]1CCC\C=C\C[C@H](NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(\C)=C\C1=CSC(C)=N1
InChIKey
InChIKey=ZIGDKICXOTUYMF-NWKUCFEPSA-N
Formula
C26H40N2O4S
Mass
476.68
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Phenylpropanoids and polyketides
-
Class
Macrolides and analogues
- Subclass Epothilones and analogues
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Class
Macrolides and analogues
-
Superclass
Phenylpropanoids and polyketides
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Macrolides and analogues
Subclass
Epothilones and analogues
Intermediate Tree Nodes
Not available
Direct Parent
Epothilones and analogues
Alternative Parents
Macrolactams 2,4-disubstituted thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Secondary alcohols Lactams Cyclic ketones Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Epothilone - Macrolactam - 2,4-disubstituted 1,3-thiazole - Azole - Heteroaromatic compound - Thiazole - Carboxamide group - Ketone - Lactam - Cyclic ketone - Secondary carboxylic acid amide - Secondary alcohol - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Alcohol - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as epothilones and analogues. These are macrolides consisting of a 16-member lactone ring conjugated at the carbon 16 with a 1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl group. Some epothilone analogues containing a lactam ring instead of the lactone ring.
External Descriptors
Not available