Compound Identification
SMILES
CC1=C(CO)CC(OC1=O)C(C)(O)C1(O)CCC2(O)C3CC4OC44C(O)C=CC(=O)C4(C)C3CCC12C
InChIKey
InChIKey=NXTIQWCWEAVYTK-UHFFFAOYSA-N
Formula
C28H38O9
Mass
518.603
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 Cyclohexenones Dihydropyranones Oxepanes Tertiary alcohols Enoate esters Lactones Cyclic alcohols and derivatives Secondary alcohols Oxacyclic compounds Monocarboxylic acids and derivatives Epoxides Dialkyl ethers Polyols Organic oxides Hydrocarbon derivatives Primary alcohols
Molecular Framework
Aliphatic heteropolycyclic compounds
Substituents
Withanolide-skeleton - 5,6-epoxysteroid - Dihydropyranone - Oxepane - Cyclohexenone - Pyran - Cyclic alcohol - Tertiary alcohol - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Secondary alcohol - Ketone - Lactone - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Dialkyl ether - Oxirane - Ether - Monocarboxylic acid or derivatives - Polyol - Alcohol - Hydrocarbon derivative - Primary alcohol - Carbonyl group - Organooxygen compound - Organic oxide - Organic oxygen 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