Compound Identification
SMILES
CCCCC(=O)NCC1=NC(\C=C(/C)[C@@H]2C[C@@H]3OC3CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)=CS1
InChIKey
InChIKey=PGHUOJJCVDFVKS-IHYUWSAHSA-N
Formula
C31H48N2O7S
Mass
592.79
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
2,4-disubstituted thiazoles N-acyl amines Heteroaromatic compounds Secondary carboxylic acid amides Secondary alcohols Carboxylic acid esters Cyclic ketones Lactones Oxacyclic compounds Azacyclic compounds Dialkyl ethers Monocarboxylic acids and derivatives Epoxides Organic oxides Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Epothilone - 2,4-disubstituted 1,3-thiazole - Fatty amide - N-acyl-amine - Fatty acyl - Heteroaromatic compound - Azole - Thiazole - Carboxamide group - Carboxylic acid ester - Ketone - Lactone - Secondary alcohol - Secondary carboxylic acid amide - Cyclic ketone - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Azacycle - Oxacycle - Carboxylic acid derivative - Ether - Oxirane - Dialkyl ether - Alcohol - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxide - Organic nitrogen compound - Aromatic heteropolycyclic 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