Compound Identification
SMILES
C[C@H]1[C@]2(O)CC[C@H]3[C@@H]4C[C@H](Cl)[C@]5(O)CC=CC(=O)[C@]5(C)[C@H]4C[C@](O)(O[C@]11CC(C)=C(C)C(=O)O1)[C@]23C
InChIKey
InChIKey=FDDHXZCTRDPLMO-NMXMXVLMSA-N
Formula
C28H37ClO7
Mass
521.05
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
-
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
12-hydroxysteroids 17-hydroxysteroids Oxosteroids Halogenated steroids Naphthopyrans Naphthalenes Cyclohexenones Dihydropyranones Ketals Oxanes Enoate esters Tertiary alcohols Lactones Hemiacetals Cyclic alcohols and derivatives Chlorohydrins Monocarboxylic acids and derivatives Polyols Oxacyclic compounds Alkyl chlorides Hydrocarbon derivatives Organochlorides Organic oxides
Molecular Framework
Aliphatic heteropolycyclic compounds
Substituents
Withanolide-skeleton - 6-halo-steroid - Halo-steroid - 12-hydroxysteroid - 5-hydroxysteroid - Hydroxysteroid - 1-oxosteroid - Oxosteroid - 17-hydroxysteroid - Naphthopyran - Naphthalene - Dihydropyranone - Ketal - Cyclohexenone - Oxane - Pyran - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Tertiary alcohol - Cyclic alcohol - Carboxylic acid ester - Chlorohydrin - Halohydrin - Hemiacetal - Ketone - Lactone - Organoheterocyclic compound - Oxacycle - Monocarboxylic acid or derivatives - Polyol - Carboxylic acid derivative - Acetal - Organic oxide - Organic oxygen compound - Organohalogen compound - Organochloride - Organooxygen compound - Alcohol - Hydrocarbon derivative - Alkyl halide - Carbonyl group - Alkyl chloride - 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