1.0 2010-04-08 22:09:14 UTC 2020-02-24 19:11:00 UTC FDB010653 Cajanin Isolated from Cajanus cajan (pigeon pea), Canavalia ensiformis (jack bean). Cajanin is found in pigeon pea, coffee and coffee products, and pulses. 2',4',5-Trihydroxy-7-methoxyisoflavone Cajanin Cajinin C16H12O6 300.2629 300.063388116 3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one cajanin 32884-36-9 COC1=CC(O)=C2C(=O)C(=COC2=C1)C1=C(O)C=C(O)C=C1 InChI=1S/C16H12O6/c1-21-9-5-13(19)15-14(6-9)22-7-11(16(15)20)10-3-2-8(17)4-12(10)18/h2-7,17-19H,1H3 ALFNTRJPGFNJQV-UHFFFAOYSA-N belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone. 7-O-methylisoflavones Organic compounds Phenylpropanoids and polyketides Isoflavonoids O-methylated isoflavonoids Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Anisoles Benzene and substituted derivatives Chromones Heteroaromatic compounds Hydrocarbon derivatives Hydroxyisoflavonoids Isoflavones Organic oxides Oxacyclic compounds Pyranones and derivatives Resorcinols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 7-o-methylisoflavone Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Chromone Ether Heteroaromatic compound Hydrocarbon derivative Hydroxyisoflavonoid Isoflavone Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Pyran Pyranone Resorcinol Vinylogous acid Isoflavonoids Isoflavonoids isoflavones methoxyisoflavone logp 3.01 ALOGPS logs -3.55 ALOGPS solubility 8.44e-02 g/l ALOGPS melting_point Mp 208-210° logp 2.92 ChemAxon pka_strongest_acidic 8.22 ChemAxon pka_strongest_basic -4.7 ChemAxon iupac 3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one ChemAxon average_mass 300.2629 ChemAxon mono_mass 300.063388116 ChemAxon smiles COC1=CC(O)=C2C(=O)C(=COC2=C1)C1=C(O)C=C(O)C=C1 ChemAxon formula C16H12O6 ChemAxon inchi InChI=1S/C16H12O6/c1-21-9-5-13(19)15-14(6-9)22-7-11(16(15)20)10-3-2-8(17)4-12(10)18/h2-7,17-19H,1H3 ChemAxon inchikey ALFNTRJPGFNJQV-UHFFFAOYSA-N ChemAxon polar_surface_area 96.22 ChemAxon refractivity 78.15 ChemAxon polarizability 29.53 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 26567 Specdb::CMs 42923 Specdb::CMs 171018 Specdb::MsMs 59520 Specdb::MsMs 59521 Specdb::MsMs 59522 Specdb::MsMs 115671 Specdb::MsMs 115672 Specdb::MsMs 115673 Specdb::MsMs 2810063 Specdb::MsMs 2810064 Specdb::MsMs 2810065 Specdb::MsMs 2899560 Specdb::MsMs 2899561 Specdb::MsMs 2899562 HMDB32696 #<Reference:0x00007f08d43f6a68> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Pigeon pea Type 1 specific Cajanus cajan 3821 Pulses Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390 Fungicide 940 A substance used to destroy fungal pests. Pesticide 1210 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. Phytoalexin 1223 A toxin made by a plant that acts against an organism attacking it.