Compound Identification
SMILES
C[C@@H](C1CCC2[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(COC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@@H]23)C(=O)O1
InChIKey
InChIKey=HOHDOHVDJBCHTO-DIMBUGLSSA-N
Formula
C38H52N2O8S
Mass
696.9
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
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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 Biotin and derivatives Thienoimidazolidines Cyclohexenones Dihydropyranones Oxepanes Dicarboxylic acids and derivatives Imidazolidinones Enoate esters Thiolanes Thiophenes Lactones Secondary alcohols Ureas Epoxides Dialkylthioethers Dialkyl ethers Azacyclic compounds Oxacyclic compounds Organonitrogen compounds Organic oxides Aldehydes Hydrocarbon derivatives Organopnictogen compounds
Molecular Framework
Aliphatic heteropolycyclic compounds
Substituents
Withanolide-skeleton - Biotin_derivative - Biotin - 5,6-epoxysteroid - Thienoimidazolidine - Dihydropyranone - Oxepane - Cyclohexenone - Dicarboxylic acid or derivatives - Imidazolidinone - Pyran - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Imidazolidine - Thiolane - Thiophene - Carboxylic acid ester - Ketone - Lactone - Secondary alcohol - Urea - Thioether - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Dialkylthioether - Dialkyl ether - Oxacycle - Ether - Oxirane - Organic oxygen compound - Organopnictogen compound - Alcohol - Aldehyde - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - 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