1.0 2010-04-08 22:06:33 UTC 2025-11-18 22:58:22 UTC FDB005144 Poncitrin Poncitrin is a member of the class of compounds known as linear pyranocoumarins. Linear pyranocoumarins are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety. Poncitrin is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Poncitrin can be found in sweet orange, which makes poncitrin a potential biomarker for the consumption of this food product. Dentatin C20H22O4 326.3863 326.151809192 5-methoxy-8,8-dimethyl-10-(2-methylbut-3-en-2-yl)-2H,8H-pyrano[3,2-g]chromen-2-one 5-methoxy-8,8-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-2-one COC1=C2C=CC(C)(C)OC2=C(C2=C1C=CC(=O)O2)C(C)(C)C=C InChI=1S/C20H22O4/c1-7-19(2,3)15-17-12(8-9-14(21)23-17)16(22-6)13-10-11-20(4,5)24-18(13)15/h7-11H,1H2,2-6H3 QBFYQVZGIDUNIY-UHFFFAOYSA-N belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety. Linear pyranocoumarins Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Pyranocoumarins Aromatic heteropolycyclic compounds 2,2-dimethyl-1-benzopyrans Alkyl aryl ethers Anisoles Heteroaromatic compounds Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Pyranochromenes Pyranones and derivatives 1-benzopyran 2,2-dimethyl-1-benzopyran Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Ether Heteroaromatic compound Hydrocarbon derivative Lactone Linear pyranocoumarin Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Pyran Pyranochromene Pyranone coumarins logp 4.82 ALOGPS logs -5.08 ALOGPS solubility 2.70e-03 g/l ALOGPS logp 4.21 ChemAxon pka_strongest_basic -4.6 ChemAxon iupac 5-methoxy-8,8-dimethyl-10-(2-methylbut-3-en-2-yl)-2H,8H-pyrano[3,2-g]chromen-2-one ChemAxon average_mass 326.3863 ChemAxon mono_mass 326.151809192 ChemAxon smiles COC1=C2C=CC(C)(C)OC2=C(C2=C1C=CC(=O)O2)C(C)(C)C=C ChemAxon formula C20H22O4 ChemAxon inchi InChI=1S/C20H22O4/c1-7-19(2,3)15-17-12(8-9-14(21)23-17)16(22-6)13-10-11-20(4,5)24-18(13)15/h7-11H,1H2,2-6H3 ChemAxon inchikey QBFYQVZGIDUNIY-UHFFFAOYSA-N ChemAxon polar_surface_area 44.76 ChemAxon refractivity 95.72 ChemAxon polarizability 35.46 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 79068 Specdb::MsMs 79069 Specdb::MsMs 79070 Specdb::MsMs 139572 Specdb::MsMs 139573 Specdb::MsMs 139574 Specdb::MsMs 3601403 Specdb::MsMs 3601404 Specdb::MsMs 3601405 Specdb::MsMs 3602582 Specdb::MsMs 3602583 Specdb::MsMs 3602584 Sweet orange Type 1 specific Citrus sinensis 2711