Compound Identification
SMILES
CCCOC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)C2[C@H](OC(=O)C2=CC=CC=C2)[C@]2(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)C3=CC=CC=C3)C3=CC=CC=C3)C(C)=C([C@@H](OC(C)=O)C1=O)C2(C)C
InChIKey
InChIKey=NEWLOQBEESGPAT-PINALNPVSA-N
Formula
C49H55NO15
Mass
897.971
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Lipids and lipid-like molecules
-
Class
Prenol lipids
-
Subclass
Diterpenoids
- Level 5 Taxanes and derivatives
-
Subclass
Diterpenoids
-
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
N-benzylbenzamides Beta amino acids and derivatives Benzoic acid esters Tricarboxylic acids and derivatives Benzoyl derivatives Alpha-acyloxy ketones Fatty acid esters Carbonic acid diesters Monosaccharides Tertiary alcohols Secondary carboxylic acid amides Secondary alcohols Oxetanes Carboxylic acid esters Cyclic alcohols and derivatives Ketones Dialkyl ethers Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Taxane diterpenoid - N-benzylbenzamide - Beta amino acid or derivatives - Benzoate ester - Benzamide - Benzoic acid or derivatives - Tricarboxylic acid or derivatives - Benzoyl - Fatty acid ester - Alpha-acyloxy ketone - Carbonic acid diester - Fatty acyl - Monocyclic benzene moiety - Benzenoid - Monosaccharide - Tertiary alcohol - Cyclic alcohol - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Secondary alcohol - Ketone - Oxetane - Carbonic acid derivative - Dialkyl ether - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Ether - Organic nitrogen compound - Alcohol - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen 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