1.0 2010-04-08 22:06:53 UTC 2025-11-18 23:00:22 UTC FDB005897 Santamarin Santamarin, also known as (+)-santamarine or balchanin, belongs to eudesmanolides, secoeudesmanolides, and derivatives class of compounds. Those 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. Santamarin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Santamarin can be found in sweet bay, which makes santamarin a potential biomarker for the consumption of this food product. Balchanin Santamarine Santanarin C15H20O3 248.3175 248.141244506 (3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2H,3H,3aH,4H,5H,5aH,6H,7H,9aH,9bH-naphtho[1,2-b]furan-2-one (+)-santamarine 4290-13-5 CC1=CC[C@@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)C3=C)[C@@H]12 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 PLSSEPIRACGCBO-PFFFPCNUSA-N 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. Eudesmanolides, secoeudesmanolides, and derivatives Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Aliphatic heteropolycyclic compounds Carbonyl compounds Enoate esters Gamma butyrolactones Hydrocarbon derivatives Monocarboxylic acids and derivatives Naphthofurans Organic oxides Oxacyclic compounds Secondary alcohols Sesquiterpenoids Tetrahydrofurans Alcohol Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Enoate ester Eudesmanolide Gamma butyrolactone Hydrocarbon derivative Lactone Monocarboxylic acid or derivatives Naphthofuran Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Secondary alcohol Sesquiterpenoid Tetrahydrofuran Eudesmanes sesquiterpene lactone logp 2.44 ALOGPS logs -2.41 ALOGPS solubility 9.67e-01 g/l ALOGPS logp 2.15 ChemAxon pka_strongest_acidic 14.63 ChemAxon pka_strongest_basic -3 ChemAxon iupac (3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2H,3H,3aH,4H,5H,5aH,6H,7H,9aH,9bH-naphtho[1,2-b]furan-2-one ChemAxon average_mass 248.3175 ChemAxon mono_mass 248.141244506 ChemAxon smiles CC1=CC[C@@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)C3=C)[C@@H]12 ChemAxon formula C15H20O3 ChemAxon 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 ChemAxon inchikey PLSSEPIRACGCBO-PFFFPCNUSA-N ChemAxon polar_surface_area 46.53 ChemAxon refractivity 68.71 ChemAxon polarizability 27.41 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 82734 Specdb::MsMs 82735 Specdb::MsMs 82736 Specdb::MsMs 144180 Specdb::MsMs 144181 Specdb::MsMs 144182 Specdb::MsMs 3602255 Specdb::MsMs 3602256 Specdb::MsMs 3602257 Specdb::MsMs 3602258 Specdb::MsMs 3602259 Specdb::MsMs 3602260 Sweet bay Type 1 specific Laurus nobilis 85223 150.0 150.0 150.0 mg/100 g Allergenic 43 A chemical compound which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy. Anti-inflammatory 370 A substance that reduces or suppresses inflammation. Anti-spasmodic 619 Any substance introduced into a living organism with therapeutic or diagnostic purpose. Antitumor 672 A substance that inhibits or prevents the proliferation of neoplasms. Cytotoxic 859 A role played by the molecular entity or part thereof which causes the development of a pathological process.