1.0 2010-04-08 22:06:30 UTC 2025-11-18 22:58:05 UTC FDB005034 Heraclenin Heraclenin is a member of the class of compounds known as psoralens. Psoralens are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Heraclenin is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Heraclenin can be found in carrot, lemon, and wild carrot, which makes heraclenin a potential biomarker for the consumption of these food products. Heraclenin Prangenin C16H14O5 286.2794 286.084123558 9-{[(2S)-3,3-dimethyloxiran-2-yl]methoxy}-7H-furo[3,2-g]chromen-7-one 9-{[(2S)-3,3-dimethyloxiran-2-yl]methoxy}furo[3,2-g]chromen-7-one CC1(C)O[C@H]1COC1=C2OC=CC2=CC2=C1OC(=O)C=C2 InChI=1S/C16H14O5/c1-16(2)11(21-16)8-19-15-13-10(5-6-18-13)7-9-3-4-12(17)20-14(9)15/h3-7,11H,8H2,1-2H3/t11-/m0/s1 CTJZWFCPUDPLME-NSHDSACASA-N belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Psoralens Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Aromatic heteropolycyclic compounds 1-benzopyrans Alkyl aryl ethers Benzenoids Benzofurans Dialkyl ethers Epoxides Furans Heteroaromatic compounds Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Pyranones and derivatives 1-benzopyran Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzofuran Benzopyran Dialkyl ether Ether Furan Heteroaromatic compound Hydrocarbon derivative Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxirane Psoralen Pyran Pyranone logp 2.78 ALOGPS logs -3.73 ALOGPS solubility 5.32e-02 g/l ALOGPS logp 2.32 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac 9-{[(2S)-3,3-dimethyloxiran-2-yl]methoxy}-7H-furo[3,2-g]chromen-7-one ChemAxon average_mass 286.2794 ChemAxon mono_mass 286.084123558 ChemAxon smiles CC1(C)O[C@H]1COC1=C2OC=CC2=CC2=C1OC(=O)C=C2 ChemAxon formula C16H14O5 ChemAxon inchi InChI=1S/C16H14O5/c1-16(2)11(21-16)8-19-15-13-10(5-6-18-13)7-9-3-4-12(17)20-14(9)15/h3-7,11H,8H2,1-2H3/t11-/m0/s1 ChemAxon inchikey CTJZWFCPUDPLME-NSHDSACASA-N ChemAxon polar_surface_area 61.2 ChemAxon refractivity 74.65 ChemAxon polarizability 29.03 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 56289 Specdb::MsMs 56290 Specdb::MsMs 56291 Specdb::MsMs 111669 Specdb::MsMs 111670 Specdb::MsMs 111671 Specdb::MsMs 3601271 Specdb::MsMs 3601272 Specdb::MsMs 3601273 Specdb::MsMs 3601274 Specdb::MsMs 3601275 Specdb::MsMs 3601276 Carrot Type 1 specific Daucus carota ssp. sativus 79200 Lemon Type 1 specific Citrus limon 2708 Wild carrot Type 1 specific Daucus carota 4039 Anti coagulant 191 An agent that prevents blood clotting. Anti-inflammatory 370 A substance that reduces or suppresses inflammation.