1.0 2010-04-08 22:05:09 UTC 2025-11-18 22:33:34 UTC FDB001905 Neosilyhermin A Constituent of Silybum marianum (milk thistle). Neosilyhermin A is found in coffee and coffee products and green vegetables. C25H22O9 466.4368 466.126382302 5,7-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-3,4-dihydro-2H-1-benzopyran-4-one 5,7-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-dihydro-1-benzopyran-4-one 96291-04-2 COC1=C(O)C=CC(=C1)C1OC2=C(O)C=CC(C3CC(=O)C4=C(O)C=C(O)C=C4O3)=C2C1CO InChI=1S/C25H22O9/c1-32-20-6-11(2-4-15(20)28)24-14(10-26)22-13(3-5-16(29)25(22)34-24)19-9-18(31)23-17(30)7-12(27)8-21(23)33-19/h2-8,14,19,24,26-30H,9-10H2,1H3 ODFCTVKAFKIYJI-UHFFFAOYSA-N belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 2-arylbenzofuran flavonoids Organic compounds Phenylpropanoids and polyketides 2-arylbenzofuran flavonoids Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Alkyl aryl ethers Anisoles Aryl alkyl ketones Chromones Coumarans Flavanones Flavonolignans Furanoflavonoids and dihydrofuranoflavonoids Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Organic oxides Oxacyclic compounds Phenoxy compounds Primary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 2-arylbenzofuran flavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Benzenoid Benzopyran Chromane Chromone Coumaran Ether Flavan Flavanone Flavonolignan Furanoflavonoid or dihydroflavonoid Hydrocarbon derivative Hydroxyflavonoid Ketone Methoxybenzene Methoxyphenol Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Phenol ether Phenoxy compound Primary alcohol Vinylogous acid logp 2.95 ALOGPS logs -4.33 ALOGPS solubility 2.19e-02 g/l ALOGPS logp 3.01 ChemAxon pka_strongest_acidic 7.91 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac 5,7-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-3,4-dihydro-2H-1-benzopyran-4-one ChemAxon average_mass 466.4368 ChemAxon mono_mass 466.126382302 ChemAxon smiles COC1=C(O)C=CC(=C1)C1OC2=C(O)C=CC(C3CC(=O)C4=C(O)C=C(O)C=C4O3)=C2C1CO ChemAxon formula C25H22O9 ChemAxon inchi InChI=1S/C25H22O9/c1-32-20-6-11(2-4-15(20)28)24-14(10-26)22-13(3-5-16(29)25(22)34-24)19-9-18(31)23-17(30)7-12(27)8-21(23)33-19/h2-8,14,19,24,26-30H,9-10H2,1H3 ChemAxon inchikey ODFCTVKAFKIYJI-UHFFFAOYSA-N ChemAxon polar_surface_area 145.91 ChemAxon refractivity 120.09 ChemAxon polarizability 46.09 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 85926 Specdb::MsMs 85927 Specdb::MsMs 85928 Specdb::MsMs 148113 Specdb::MsMs 148114 Specdb::MsMs 148115 Specdb::MsMs 2271288 Specdb::MsMs 2271289 Specdb::MsMs 2271290 Specdb::MsMs 3066947 Specdb::MsMs 3066948 Specdb::MsMs 3066949 Specdb::CMs 25012 Specdb::CMs 41753 Specdb::CMs 135418 Specdb::CMs 143152 HMDB0030106 Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Green vegetables Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390