Compound Identification
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](C[C@]12C)OC(C)=O)[C@@H]1CC[C@H](C)C(=O)O1
InChIKey
InChIKey=INZKQBNBXNYQRQ-XTUFQSGVSA-N
Formula
C29H42O5
Mass
470.65
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 Bile acids, alcohols and derivatives Steroid esters Diterpene lactones 3-oxo delta-4-steroids Delta-4-steroids Diterpenoids Fatty alcohol esters Delta valerolactones Cyclohexenones Oxanes Dicarboxylic acids and derivatives Enones Acryloyl compounds Carboxylic acid esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aliphatic heteropolycyclic compounds
Substituents
Withanolide-skeleton - Bile acid, alcohol, or derivatives - Steroid ester - Diterpenoid - Diterpene lactone - Oxosteroid - 3-oxosteroid - 3-oxo-delta-4-steroid - Delta-4-steroid - Fatty alcohol ester - Cyclohexenone - Delta_valerolactone - Delta valerolactone - Oxane - Dicarboxylic acid or derivatives - Alpha,beta-unsaturated ketone - Enone - Acryloyl-group - Cyclic ketone - Lactone - Ketone - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - 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