1.0 2010-04-08 22:09:34 UTC 2019-11-26 03:04:46 UTC FDB011291 1,3,5-Trihydroxy-6,7-dimethoxy-2-methylanthraquinone Isolated from roots of Cassia tora (charota). 1,3,5-Trihydroxy-6,7-dimethoxy-2-methylanthraquinone is found in coffee and coffee products, herbs and spices, and pulses. 1,3,5-Trihydroxy-6,7-dimethoxy-2-methylanthraquinone C17H14O7 330.2889 330.073952802 1,3,5-trihydroxy-6,7-dimethoxy-2-methyl-9,10-dihydroanthracene-9,10-dione 1,3,5-trihydroxy-6,7-dimethoxy-2-methylanthracene-9,10-dione 38934-17-7 COC1=CC2=C(C(O)=C1OC)C(=O)C1=C(C(O)=C(C)C(O)=C1)C2=O InChI=1S/C17H14O7/c1-6-9(18)4-7-11(13(6)19)15(21)8-5-10(23-2)17(24-3)16(22)12(8)14(7)20/h4-5,18-19,22H,1-3H3 RMPPFTPDOBBBQE-UHFFFAOYSA-N belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. Hydroxyanthraquinones Organic compounds Benzenoids Anthracenes Anthraquinones Aromatic homopolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Anisoles Aryl ketones Hydrocarbon derivatives Organic oxides Polyols Vinylogous acids 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alkyl aryl ether Anisole Aromatic homopolycyclic compound Aryl ketone Ether Hydrocarbon derivative Hydroxyanthraquinone Ketone Organic oxide Organic oxygen compound Organooxygen compound Polyol Vinylogous acid logp 2.32 ALOGPS logs -3.38 ALOGPS solubility 1.37e-01 g/l ALOGPS melting_point Mp 210° dec. logp 3.51 ChemAxon pka_strongest_acidic 7.85 ChemAxon pka_strongest_basic -3.3 ChemAxon iupac 1,3,5-trihydroxy-6,7-dimethoxy-2-methyl-9,10-dihydroanthracene-9,10-dione ChemAxon average_mass 330.2889 ChemAxon mono_mass 330.073952802 ChemAxon smiles COC1=CC2=C(C(O)=C1OC)C(=O)C1=C(C(O)=C(C)C(O)=C1)C2=O ChemAxon formula C17H14O7 ChemAxon inchi InChI=1S/C17H14O7/c1-6-9(18)4-7-11(13(6)19)15(21)8-5-10(23-2)17(24-3)16(22)12(8)14(7)20/h4-5,18-19,22H,1-3H3 ChemAxon inchikey RMPPFTPDOBBBQE-UHFFFAOYSA-N ChemAxon polar_surface_area 113.29 ChemAxon refractivity 85.06 ChemAxon polarizability 32.66 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 7 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11069 Specdb::CMs 43184 Specdb::CMs 164983 Specdb::MsMs 45555 Specdb::MsMs 45556 Specdb::MsMs 45557 Specdb::MsMs 166122 Specdb::MsMs 166123 Specdb::MsMs 166124 Specdb::MsMs 2448078 Specdb::MsMs 2448079 Specdb::MsMs 2448080 Specdb::MsMs 2517927 Specdb::MsMs 2517928 Specdb::MsMs 2517929 HMDB33268 #<Reference:0x000055ce328d5e40> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Herbs and Spices Unknown generic Pulses Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390