Compound Identification
SMILES
C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CC(C)=C(CO)C(=O)O1
InChIKey
InChIKey=DBRXOUCRJQVYJQ-CKNDUULBSA-N
Formula
C28H38O6
Mass
470.606
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Lipids and lipid-like molecules
-
Class
Steroids and steroid derivatives
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Subclass
Steroid lactones
- Level 5 Withanolides and derivatives
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Subclass
Steroid lactones
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Class
Steroids and steroid derivatives
-
Superclass
Lipids and lipid-like molecules
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Steroids and steroid derivatives
Subclass
Steroid lactones
Intermediate Tree Nodes
Not available
Direct Parent
Withanolides and derivatives
Alternative Parents
5,6-epoxysteroids Oxepanes Dihydropyranones Cyclohexenones Enoate esters Secondary alcohols Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Epoxides Dialkyl ethers Primary alcohols Organic oxides Hydrocarbon derivatives
Molecular Framework
Aliphatic heteropolycyclic compounds
Substituents
Withanolide-skeleton - 5,6-epoxysteroid - Dihydropyranone - Oxepane - Cyclohexenone - Pyran - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Ketone - Lactone - Secondary alcohol - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Dialkyl ether - Oxirane - Ether - Monocarboxylic acid or derivatives - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alcohol - Organooxygen compound - Primary alcohol - Aliphatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.
External Descriptors
CHEBI:69120 :
secondary alcohol - epoxide - enone - primary alcohol - delta-lactone - 27-hydroxy steroid - 4-hydroxy steroid - ergostanoid - withanolide
KEGG (C08841) :
Steroids