Compound Identification
SMILES
CC(C)C(=O)O[C@@H]1[C@H]2[C@@H]3[C@@H](O)[C@@H]4[C@H]([C@H](C)[C@H]5O[C@]55OC(=O)[C@@](C)(OC(=O)C(C)C)[C@]45C)[C@@]3(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2[C@@]2(C)[C@@H](OC(C)=O)[C@H]3O[C@H]3C[C@@H]2C1=O
InChIKey
InChIKey=PKOZLPLKLXEAFC-GASWPVQXSA-N
Formula
C42H56O16
Mass
816.894
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Lipids and lipid-like molecules
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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
Vitamin D and derivatives Triterpenoids Monohydroxy bile acids, alcohols and derivatives Steroid esters Hexacarboxylic acids and derivatives Hydroxysteroids 6-oxosteroids Fatty alcohol esters Enol ester epoxides Oxepanes Alpha-acyloxy ketones Monosaccharides Gamma butyrolactones Tetrahydrofurans Secondary alcohols Ketones Cyclic alcohols and derivatives Carboxylic acid esters Oxacyclic compounds Dialkyl ethers Organic oxides Hydrocarbon derivatives
Molecular Framework
Aliphatic heteropolycyclic compounds
Substituents
Triterpenoid - Withanolide-skeleton - Monohydroxy bile acid, alcohol, or derivatives - Hydroxy bile acid, alcohol, or derivatives - Bile acid, alcohol, or derivatives - Steroid ester - Hexacarboxylic acid or derivatives - 6-oxosteroid - Oxosteroid - Hydroxysteroid - 15-hydroxysteroid - Fatty alcohol ester - Enol ester epoxide - Alpha-acyloxy ketone - Oxepane - Monosaccharide - Gamma butyrolactone - Tetrahydrofuran - Cyclic alcohol - Secondary alcohol - Lactone - Ketone - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Ether - Oxirane - Dialkyl ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - 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
Not available