Compound Identification
SMILES
CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](NC(=O)C3=CC=CC=C3)C3[C@@](CO)(OC(C)=O)[C@@H](O)C[C@H](O)[C@@]3(C)C1=O)C2(C)C)OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1
InChIKey
InChIKey=PTTKSMOYHSBNQK-UHDYDGGCSA-N
Formula
C45H58N2O15
Mass
866.958
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
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Superclass
Lipids and lipid-like molecules
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Class
Prenol lipids
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Subclass
Diterpenoids
- Level 5 Taxanes and derivatives
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Subclass
Diterpenoids
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Class
Prenol lipids
-
Superclass
Lipids and lipid-like molecules
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Prenol lipids
Subclass
Diterpenoids
Intermediate Tree Nodes
Not available
Direct Parent
Taxanes and derivatives
Alternative Parents
Tricarboxylic acids and derivatives Benzamides Benzoyl derivatives Alpha-acyloxy ketones Fatty acid esters Cyclitols and derivatives Monosaccharides Tertiary alcohols Carbamate esters Secondary carboxylic acid amides Secondary alcohols Carboxylic acid esters Ketones Organic carbonic acids and derivatives Polyols Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides Primary alcohols
Molecular Framework
Aromatic homopolycyclic compounds
Substituents
Taxane diterpenoid - Benzamide - Benzoic acid or derivatives - Tricarboxylic acid or derivatives - Benzoyl - Alpha-acyloxy ketone - Fatty acid ester - Cyclitol or derivatives - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Monosaccharide - Carbamic acid ester - Tertiary alcohol - Cyclic alcohol - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Secondary alcohol - Ketone - Carbonic acid derivative - Carboxylic acid derivative - Polyol - Organic oxygen compound - Organic nitrogen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organopnictogen compound - Primary alcohol - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic homopolycyclic compound
Description
This compound belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] propellane ring system.
External Descriptors
Not available