1.0 2010-04-08 22:14:38 UTC 2019-11-26 03:17:56 UTC FDB019861 Paradisin C Constituent of grapefruit juice (Citrus paradisi). Paradisin C is found in citrus. C42H46O11 726.819 726.304012301 4-{[(2E)-5-(4'-{[(2E)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl)-3-methylpent-2-en-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one 4-{[(2E)-5-(4'-{[(2E)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl)-3-methylpent-2-en-1-yl]oxy}furo[3,2-g]chromen-7-one C\C(CCC(O)C(C)(C)O)=C/COC1=C2C=COC2=CC2=C1C=CC1(OC(CC\C(C)=C\COC3=C4C=COC4=CC4=C3C=CC(=O)O4)C(C)(C)O1)O2 InChI=1S/C42H46O11/c1-25(7-10-35(43)40(3,4)45)14-19-49-39-28-13-18-42(51-34(28)24-32-30(39)17-22-47-32)52-36(41(5,6)53-42)11-8-26(2)15-20-48-38-27-9-12-37(44)50-33(27)23-31-29(38)16-21-46-31/h9,12-18,21-24,35-36,43,45H,7-8,10-11,19-20H2,1-6H3/b25-14+,26-15+ XJFYVHQSQCXVIW-LVSXPEEVSA-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 1,2-diols 1,3-dioxolanes 1-benzopyrans Alkyl aryl ethers Benzenoids Benzofurans Carboxylic acid orthoesters Fatty alcohols Furans Heteroaromatic compounds Hydrocarbon derivatives Lactones Organic oxides Ortho esters Oxacyclic compounds Pyranones and derivatives Secondary alcohols Tertiary alcohols 1,2-diol 1-benzopyran Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzofuran Benzopyran Carboxylic acid orthoester Ether Fatty acyl Fatty alcohol Furan Heteroaromatic compound Hydrocarbon derivative Lactone Meta-dioxolane Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Ortho ester Orthocarboxylic acid derivative Oxacycle Psoralen Pyran Pyranone Secondary alcohol Tertiary alcohol logp 6.59 ALOGPS logs -5.09 ALOGPS solubility 5.85e-03 g/l ALOGPS logp 7.3 ChemAxon pka_strongest_acidic 13.84 ChemAxon pka_strongest_basic -2.5 ChemAxon iupac 4-{[(2E)-5-(4'-{[(2E)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl)-3-methylpent-2-en-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one ChemAxon average_mass 726.819 ChemAxon mono_mass 726.304012301 ChemAxon smiles C\C(CCC(O)C(C)(C)O)=C/COC1=C2C=COC2=CC2=C1C=CC1(OC(CC\C(C)=C\COC3=C4C=COC4=CC4=C3C=CC(=O)O4)C(C)(C)O1)O2 ChemAxon formula C42H46O11 ChemAxon inchi InChI=1S/C42H46O11/c1-25(7-10-35(43)40(3,4)45)14-19-49-39-28-13-18-42(51-34(28)24-32-30(39)17-22-47-32)52-36(41(5,6)53-42)11-8-26(2)15-20-48-38-27-9-12-37(44)50-33(27)23-31-29(38)16-21-46-31/h9,12-18,21-24,35-36,43,45H,7-8,10-11,19-20H2,1-6H3/b25-14+,26-15+ ChemAxon inchikey XJFYVHQSQCXVIW-LVSXPEEVSA-N ChemAxon polar_surface_area 139.19 ChemAxon refractivity 200.45 ChemAxon polarizability 80.28 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 8 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 764859 Specdb::CMs 764860 Specdb::CMs 764861 Specdb::CMs 764862 Specdb::CMs 764863 Specdb::MsMs 240139 Specdb::MsMs 240140 Specdb::MsMs 240141 Specdb::MsMs 242194 Specdb::MsMs 242195 Specdb::MsMs 242196 Specdb::MsMs 2794616 Specdb::MsMs 2794617 Specdb::MsMs 2794618 Specdb::MsMs 2884070 Specdb::MsMs 2884071 Specdb::MsMs 2884072 HMDB40155 #<Reference:0x000055ce315dead0> Citrus Unknown generic