1.0 2020-05-06 19:43:07 UTC 2020-05-07 14:45:14 UTC BMDB0109710 4',5-Dihydroxy-7-methoxyisoflavone 4',5-Dihydroxy-7-methoxygenistein 4',5-Dihydroxy-7-methoxyisoflavone 5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4-benzopyrone 5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one 7-O-Methyl-genistein Padmakastein Prunusetin 5,4'-Dihydroxy-7-methoxyisoflavone 5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one, 9ci 5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one Isoflavone, 4',5-dihydroxy-7-methoxy- (7ci,8ci) C16H12O5 284.267 284.068473486 5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one prunetin 552-59-0 COC1=CC2=C(C(O)=C1)C(=O)C(=CO2)C1=CC=C(O)C=C1 InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 KQMVAGISDHMXJJ-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. Organic compounds Phenylpropanoids and polyketides Isoflavonoids O-methylated isoflavonoids 7-O-methylisoflavones 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 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 Vinylogous acid Aromatic heteropolycyclic compounds Isoflavonoids Isoflavonoids a small molecule hydroxyisoflavone isoflavones methoxyisoflavone logp 3.36 ALOGPS logs -3.69 ALOGPS logp 3.22 ChemAxon pka_strongest_acidic 7.32 ChemAxon pka_strongest_basic -4.7 ChemAxon iupac 5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one ChemAxon average_mass 284.267 ChemAxon mono_mass 284.068473486 ChemAxon smiles COC1=CC2=C(C(O)=C1)C(=O)C(=CO2)C1=CC=C(O)C=C1 ChemAxon formula C16H12O5 ChemAxon inchi InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 ChemAxon inchikey KQMVAGISDHMXJJ-UHFFFAOYSA-N ChemAxon polar_surface_area 75.99 ChemAxon refractivity 76.17 ChemAxon polarizability 28.71 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 5597 Specdb::CMs 32169 Specdb::CMs 43726 Specdb::CMs 101519 Specdb::CMs 136736 Specdb::CMs 144470 Specdb::MsMs 9788 Specdb::MsMs 9789 Specdb::MsMs 9790 Specdb::MsMs 16460 Specdb::MsMs 16461 Specdb::MsMs 16462 Specdb::MsMs 285635 Specdb::MsMs 285636 Specdb::MsMs 285637 Specdb::MsMs 285638 Specdb::MsMs 285639 Specdb::MsMs 373649 Specdb::MsMs 373650 Specdb::MsMs 373651 Specdb::MsMs 373652 Specdb::MsMs 373653 Specdb::MsMs 440202 Specdb::MsMs 440203 Specdb::MsMs 440204 Specdb::MsMs 440205 Specdb::MsMs 1479291 Specdb::MsMs 1479389 Specdb::MsMs 2236429 Specdb::MsMs 2236970 Specdb::MsMs 2238499 Mammary Gland 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under alfalfa hay based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 FDB012400 4445116 5281804 C10521 8600 C00002564 881 CPD-3521 Prunetin