1.0 2010-04-08 22:10:04 UTC 2019-11-26 03:06:29 UTC FDB012258 Cajaisoflavone Isolated from root bark of Cajanus cajan (pigeon pea). Cajaisoflavone is found in pigeon pea and pulses. 7-[2,4-Dihydroxy-6-methoxy-3-(3-methyl-2-butenyl)phenyl]-5-hydroxy-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one, 9CI C26H26O7 450.4804 450.167853186 3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-5-hydroxy-8,8-dimethyl-4H,8H-pyrano[3,2-g]chromen-4-one cajaisoflavone 72578-99-5 COC1=C(C(O)=C(CC=C(C)C)C(O)=C1)C1=COC2=C(C(O)=C3C=CC(C)(C)OC3=C2)C1=O InChI=1S/C26H26O7/c1-13(2)6-7-14-17(27)10-19(31-5)21(23(14)28)16-12-32-20-11-18-15(8-9-26(3,4)33-18)24(29)22(20)25(16)30/h6,8-12,27-29H,7H2,1-5H3 ZCGBVHBPKBFGFW-UHFFFAOYSA-N belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position. 6-prenylated isoflavanones Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflavans Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 2,2-dimethyl-1-benzopyrans Alkyl aryl ethers Anisoles Chromones Heteroaromatic compounds Hydrocarbon derivatives Hydroxyisoflavonoids Isoflavones Methoxybenzenes Methoxyphenols Organic oxides Oxacyclic compounds Phenoxy compounds Pyranochromenes Pyranones and derivatives Resorcinols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 2,2-dimethyl-1-benzopyran 6-prenylated isoflavanone Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Chromone Ether Heteroaromatic compound Hydrocarbon derivative Hydroxyisoflavonoid Isoflavone Methoxybenzene Methoxyphenol Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Phenol ether Phenoxy compound Pyran Pyranochromene Pyranone Resorcinol Vinylogous acid Isoflavonoids logp 4.64 ALOGPS logs -4.99 ALOGPS solubility 4.59e-03 g/l ALOGPS logp 5.55 ChemAxon pka_strongest_acidic 8.12 ChemAxon pka_strongest_basic -4.5 ChemAxon iupac 3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-5-hydroxy-8,8-dimethyl-4H,8H-pyrano[3,2-g]chromen-4-one ChemAxon average_mass 450.4804 ChemAxon mono_mass 450.167853186 ChemAxon smiles COC1=C(C(O)=C(CC=C(C)C)C(O)=C1)C1=COC2=C(C(O)=C3C=CC(C)(C)OC3=C2)C1=O ChemAxon formula C26H26O7 ChemAxon inchi InChI=1S/C26H26O7/c1-13(2)6-7-14-17(27)10-19(31-5)21(23(14)28)16-12-32-20-11-18-15(8-9-26(3,4)33-18)24(29)22(20)25(16)30/h6,8-12,27-29H,7H2,1-5H3 ChemAxon inchikey ZCGBVHBPKBFGFW-UHFFFAOYSA-N ChemAxon polar_surface_area 105.45 ChemAxon refractivity 126.78 ChemAxon polarizability 48.66 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 7 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15188 Specdb::CMs 43655 Specdb::CMs 131218 Specdb::CMs 138952 Specdb::MsMs 67383 Specdb::MsMs 67384 Specdb::MsMs 67385 Specdb::MsMs 125187 Specdb::MsMs 125188 Specdb::MsMs 125189 Specdb::MsMs 2464725 Specdb::MsMs 2464726 Specdb::MsMs 2464727 Specdb::MsMs 2501141 Specdb::MsMs 2501142 Specdb::MsMs 2501143 HMDB34020 #<Reference:0x000055ce326a5fa8> Pigeon pea Type 1 specific Cajanus cajan 3821 Pulses Unknown generic