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Basic Description
| Specifications & Purity | ≥96% |
|---|
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Lipids and lipid-like molecules
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Class
Prenol lipids
- Subclass Triterpenoids
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Class
Prenol lipids
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Superclass
Lipids and lipid-like molecules
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Triterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Triterpenoids |
| Alternative Parents | 19-oxosteroids Dicarboxylic acids and derivatives Secondary alcohols Cyclic alcohols and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Triterpenoid - 19-oxosteroid - Oxosteroid - Steroid - Dicarboxylic acid or derivatives - Cyclic alcohol - Secondary alcohol - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Organic oxygen compound - Alcohol - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. |
| External Descriptors | Not available |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Names and Identifiers
| IUPAC Name | (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid |
|---|---|
| INCHI | InChI=1S/C30H46O5/c1-17-9-14-29(24(32)33)15-16-30(25(34)35)19(23(29)18(17)2)7-8-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,30)6/h7,17-18,20-23,31H,8-16H2,1-6H3,(H,32,33)(H,34,35)/t17-,18+,20+,21-,22+,23+,27+,28-,29+,30-/m1/s1 |
| InChIKey | OJUYFGQEMPENCE-DPKHZRJYSA-N |
| Smiles | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C(=O)O)C(=O)O |
| Isomeric SMILES | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C(=O)O)C(=O)O |
| Alternate CAS | 465-74-7 |
| PubChem CID | 120678 |
| MeSH Entry Terms | (3beta)-3-hydroxyurs-12-ene-27,28-dioic acid;quinovic acid |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 486.700 g/mol |
|---|---|
| XLogP3 | 5.900 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 486.335 Da |
| Monoisotopic Mass | 486.335 Da |
| Topological Polar Surface Area | 94.800 Ų |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Complexity | 968.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 10 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
Solution Calculators
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