Compound Identification
SMILES
CCOC(C)O[C@H]1[C@H](OC(=O)[C@@H](C)[C@@H]1C1=CC=CC=C1)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC4(OCCO4)[C@H]4C[C@@H]5OC(C)(C)O[C@@H]5C[C@]4(C)[C@H]3CC[C@]12C
InChIKey
InChIKey=CGFMROBNFGRKSQ-PHAPUYKQSA-N
Formula
C42H62O8
Mass
694.95
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
Ketals Delta valerolactones Oxanes Benzene and substituted derivatives 1,3-dioxolanes Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Withanolide-skeleton - Ketal - Delta valerolactone - Delta_valerolactone - Monocyclic benzene moiety - Benzenoid - Oxane - Meta-dioxolane - Carboxylic acid ester - Lactone - Acetal - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Carbonyl group - Aromatic 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