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Basic Description
| Specifications & Purity | ≥95% |
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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 Terpene lactones
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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 | Terpene lactones |
| Intermediate Tree Nodes | Sesquiterpene lactones |
| Direct Parent | Eudesmanolides, secoeudesmanolides, and derivatives |
| Alternative Parents | Sesquiterpenoids Naphthofurans Gamma butyrolactones Tetrahydrofurans Enoate esters Secondary alcohols Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Substituents | Eudesmanolide - Sesquiterpenoid - Naphthofuran - Gamma butyrolactone - Tetrahydrofuran - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Secondary alcohol - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Alcohol - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as eudesmanolides, secoeudesmanolides, and derivatives. These are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton. |
| External Descriptors | Eudesmanes |
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Associated Targets(Human)
CCRF-CEM (65223 Activities)
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MCF7 (126967 Activities)
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OVCAR-3 (48710 Activities)
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HepG2 (196354 Activities)
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KB (17409 Activities)
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LS174T (446 Activities)
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HeLa (62764 Activities)
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RELA
Tchem
Nuclear factor NF-kappa-B p65 subunit (627 Activities)
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NFKB2
Tchem
Nuclear factor NF-kappa-B complex (2307 Activities)
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Associated Targets(non-human)
Enterococcus (1748 Activities)
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Staphylococcus aureus (210822 Activities)
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Escherichia coli (133304 Activities)
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Enterococcus faecalis (29875 Activities)
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Rattus norvegicus (775804 Activities)
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L1210 (27553 Activities)
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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 | (3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one |
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| INCHI | InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,10-13,16H,2,5-7H2,1,3H3/t10-,11+,12+,13-,15-/m0/s1 |
| InChIKey | PLSSEPIRACGCBO-PFFFPCNUSA-N |
| Smiles | CC1=CCC(C2(C1C3C(CC2)C(=C)C(=O)O3)C)O |
| Isomeric SMILES | CC1=CC[C@H]([C@]2([C@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)C)O |
| Alternate CAS | 4290-13-5 |
| PubChem CID | 188297 |
| MeSH Entry Terms | santamarin;santamarine |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 248.320 g/mol |
|---|---|
| XLogP3 | 2.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Exact Mass | 248.141 Da |
| Monoisotopic Mass | 248.141 Da |
| Topological Polar Surface Area | 46.500 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 451.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 5 |
| 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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