Compound Identification
SMILES
CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C3=CC=CC=C3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](OC(=O)C(C)(C)CCSSC1=CC=CC=N1)[C@@H](NC(=O)C1=CC=CC=C1)C1=CC=CC=C1
InChIKey
InChIKey=MBEYWOPHTPPLEH-PIEJWSOOSA-N
Formula
C58H64N2O15S2
Mass
1093.27
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Lipids and lipid-like molecules
-
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
Pentacarboxylic acids and derivatives N-benzylbenzamides Beta amino acids and derivatives Benzoic acid esters Benzoyl derivatives Alpha-acyloxy ketones Fatty acid esters Pyridines and derivatives Monosaccharides Tertiary alcohols Heteroaromatic compounds Secondary carboxylic acid amides Secondary alcohols Oxetanes Carboxylic acid esters Cyclic alcohols and derivatives Ketones Organic disulfides Dialkyl ethers Oxacyclic compounds Azacyclic compounds Sulfenyl compounds Organopnictogen compounds Hydrocarbon derivatives Organonitrogen compounds Organic oxides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Taxane diterpenoid - Pentacarboxylic acid or derivatives - N-benzylbenzamide - Beta amino acid or derivatives - Benzoate ester - Benzamide - Benzoic acid or derivatives - Benzoyl - Fatty acid ester - Alpha-acyloxy ketone - Monosaccharide - Fatty acyl - Benzenoid - Pyridine - Monocyclic benzene moiety - Heteroaromatic compound - Cyclic alcohol - Tertiary alcohol - Organic disulfide - Carboxylic acid ester - Oxetane - Carboxamide group - Secondary alcohol - Secondary carboxylic acid amide - Ketone - Oxacycle - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Sulfenyl compound - Dialkyl ether - Ether - Organic nitrogen compound - Carbonyl group - Alcohol - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic 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