Compound Identification
SMILES
CC(C)(C)OO[C@@]12C3=C4C5=C6C7=C8C9=C%10C%11=C%12C%13=C9C9=C%14C%13=C%13C%15=C%16C%17=C%18C%19=C%20C%21=C(C%11=C%19C%12=C%13%17)C(=C7%10)C7=C6[C@]4(OOC(C)(C)C)C4=C1O[C@]1(O)C(=C4[C@@]%217OOC(C)(C)C)[C@@]%20(OOC(C)(C)C)C%18=C4C%16=C6C7=C%10C(C%14=C%157)=C7C9=C8C5=C7C3=C%10C2=C6[C@]14OOC(C)(C)C
InChIKey
InChIKey=ZOBSOTQXJCCTSY-VIBRHJPLSA-N
Formula
C80H46O12
Mass
1199.236
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Lipids and lipid-like molecules
-
Class
Prenol lipids
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Subclass
Terpene lactones
- Level 5 Quassinoids
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Subclass
Terpene lactones
-
Class
Prenol lipids
-
Superclass
Lipids and lipid-like molecules
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Prenol lipids
Subclass
Terpene lactones
Intermediate Tree Nodes
Not available
Direct Parent
Quassinoids
Alternative Parents
Triphenylenes Chrysenes Phenanthrols Naphthopyrans Tetralins Naphthalenes Pyrans Hemiacetals Dialkyl peroxides Oxacyclic compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Quassinoid - Chrysene - Triphenylene - Phenanthrol - Naphthopyran - Phenanthrene - Tetralin - Naphthalene - Pyran - Benzenoid - Dialkyl peroxide - Hemiacetal - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as quassinoids. These are a group of compounds chemically degraded from triterpenes. According to their basic skeleton, quassinoids are categorized into five distinct groups, C-18, C-19, C-20, C-22 and C-25 types. The C-20 quassinoids can be further classified into two types, tetracyclic and the pentacyclic. The tetracyclic variety does not have oxygenation at C-20, while the pentacyclic quassinoids possess additional oxygenation at C-20 that allows for the formation of an additional ring.
External Descriptors
Not available