Compound Identification
SMILES
CSSCCC(=O)N[C@@H](CC(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C3=CC=CC=C3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)N3CCOCC3)C(=C1C)C2(C)C)OC(C)=O
InChIKey
InChIKey=JVYRFOPAVDIVRI-PHGMAVRCSA-N
Formula
C45H62N2O15S2
Mass
935.11
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
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
Beta amino acids and derivatives Benzoic acid esters Tricarboxylic acids and derivatives Morpholine carboxylic acids Benzoyl derivatives Fatty acid esters Monosaccharides Tertiary alcohols Carbamate esters Secondary carboxylic acid amides Secondary alcohols Oxetanes Carboxylic acid esters Cyclic alcohols and derivatives Dialkyldisulfides Ketones Organic carbonic acids and derivatives Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Dialkyl ethers Hydrocarbon derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Taxane diterpenoid - Beta amino acid or derivatives - Benzoate ester - Tricarboxylic acid or derivatives - Morpholine-4-carboxylic acid - Morpholine-4-carboxylic acid or derivatives - Benzoic acid or derivatives - Benzoyl - Fatty acid ester - Monosaccharide - Fatty acyl - Benzenoid - Oxazinane - Morpholine - Monocyclic benzene moiety - Cyclic alcohol - Carbamic acid ester - Tertiary alcohol - Oxetane - Secondary alcohol - Ketone - Secondary carboxylic acid amide - Dialkyldisulfide - Organic disulfide - Carbonic acid derivative - Carboxylic acid ester - Carboxamide group - Oxacycle - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Dialkyl ether - Ether - Sulfenyl compound - Organic nitrogen compound - Alcohol - Carbonyl group - 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