Compound Identification
SMILES
C[C@@H](C1CCC2C3C[C@H]4O[C@]44CC=CC(=O)[C@]4(C)C3CC[C@]12C)C1CC(C)C(C)C(=O)O1
InChIKey
InChIKey=HVKAVASLXCHACH-PENPOGMTSA-N
Formula
C28H40O4
Mass
440.624
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Lipids and lipid-like molecules
-
Class
Steroids and steroid derivatives
-
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 Delta valerolactones Cyclohexenones Oxanes Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Epoxides Dialkyl ethers Organic oxides Hydrocarbon derivatives
Molecular Framework
Aliphatic heteropolycyclic compounds
Substituents
Withanolide-skeleton - 5,6-epoxysteroid - Delta valerolactone - Cyclohexenone - Delta_valerolactone - Oxepane - Oxane - Carboxylic acid ester - Ketone - Lactone - Carboxylic acid derivative - Dialkyl ether - Oxirane - Ether - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organooxygen compound - 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
Not available