1.0 2010-04-08 22:05:12 UTC 2020-02-24 19:10:24 UTC FDB002014 Fagopyrine Photodynamic pigment of Fagopyrum esculentum (buckwheat). Fagopyrine is found in common buckwheat and cereals and cereal products. 1,3,4,6,8,13-Hexahydroxy-10,11-dimethyl-2,5-di-2-piperidinylphenanthro[1,10,9,8-opqra]perylene-7,14-dione, 9CI 3-carbomethoxy-rifamycin S C40H34N2O8 670.7066 670.231516074 5,7,11,18,22,24-hexahydroxy-13,16-dimethyl-6,23-bis(piperidin-2-yl)octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione 5,7,11,18,22,24-hexahydroxy-13,16-dimethyl-6,23-bis(piperidin-2-yl)octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione 72393-03-4 CC1=CC(O)=C2C(=O)C3=C(O)C(C4CCCCN4)=C(O)C4=C3C3=C2C1=C1C(C)=CC(O)=C2C(=O)C5=C(O)C(C6CCCCN6)=C(O)C4=C5C3=C12 InChI=1S/C40H34N2O8/c1-13-11-17(43)23-25-19(13)20-14(2)12-18(44)24-26(20)28-27(25)29-31(35(45)21(15-7-3-5-9-41-15)37(47)33(29)39(23)49)32-30(28)34(40(24)50)38(48)22(36(32)46)16-8-4-6-10-42-16/h11-12,15-16,41-48H,3-10H2,1-2H3 ROFJUMITFMRBRF-UHFFFAOYSA-N belongs to the class of organic compounds known as benzopyrenes. These are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system. Benzopyrenes Organic compounds Benzenoids Pyrenes Benzopyrenes Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Anthracenes Aralkylamines Azacyclic compounds Chrysenes Dialkylamines Hydrocarbon derivatives Naphthols and derivatives Organic oxides Organopnictogen compounds Phenanthro-perylenequinones Phenanthrols Piperidines Polyols Triphenylenes Vinylogous acids 1-hydroxy-2-unsubstituted benzenoid 1-naphthol 2-naphthol Amine Anthracene Aralkylamine Aromatic heteropolycyclic compound Azacycle Benzo-a-pyrene Benzo-e-pyrene Chrysene Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Perylenequinone Phenanthrene Phenanthro-perylenequinone Phenanthrol Piperidine Polyol Secondary aliphatic amine Secondary amine Triphenylene Vinylogous acid logp 3.83 ALOGPS logs -4.63 ALOGPS solubility 1.58e-02 g/l ALOGPS logp 6.5 ChemAxon pka_strongest_acidic 4.13 ChemAxon pka_strongest_basic 11.66 ChemAxon iupac 5,7,11,18,22,24-hexahydroxy-13,16-dimethyl-6,23-bis(piperidin-2-yl)octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione ChemAxon average_mass 670.7066 ChemAxon mono_mass 670.231516074 ChemAxon smiles CC1=CC(O)=C2C(=O)C3=C(O)C(C4CCCCN4)=C(O)C4=C3C3=C2C1=C1C(C)=CC(O)=C2C(=O)C5=C(O)C(C6CCCCN6)=C(O)C4=C5C3=C12 ChemAxon formula C40H34N2O8 ChemAxon inchi InChI=1S/C40H34N2O8/c1-13-11-17(43)23-25-19(13)20-14(2)12-18(44)24-26(20)28-27(25)29-31(35(45)21(15-7-3-5-9-41-15)37(47)33(29)39(23)49)32-30(28)34(40(24)50)38(48)22(36(32)46)16-8-4-6-10-42-16/h11-12,15-16,41-48H,3-10H2,1-2H3 ChemAxon inchikey ROFJUMITFMRBRF-UHFFFAOYSA-N ChemAxon polar_surface_area 179.58 ChemAxon refractivity 189.43 ChemAxon polarizability 73.63 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 10 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 104916 Specdb::MsMs 104917 Specdb::MsMs 104918 Specdb::MsMs 171288 Specdb::MsMs 171289 Specdb::MsMs 171290 Specdb::MsMs 2316362 Specdb::MsMs 2316363 Specdb::MsMs 2316364 Specdb::MsMs 2623070 Specdb::MsMs 2623071 Specdb::MsMs 2623072 Specdb::CMs 16095 Specdb::CMs 702479 Specdb::CMs 702480 Specdb::CMs 702481 Specdb::CMs 702482 Specdb::CMs 702483 Specdb::CMs 702484 Specdb::CMs 702485 Specdb::CMs 702486 Specdb::CMs 702487 Specdb::CMs 702488 Specdb::CMs 702489 Specdb::CMs 702490 Specdb::CMs 702491 Specdb::CMs 702492 Specdb::CMs 702493 Specdb::CMs 702494 Specdb::CMs 702495 Specdb::CMs 702496 Specdb::CMs 702497 Specdb::CMs 702498 Specdb::CMs 702499 Specdb::CMs 702500 Specdb::CMs 702501 Specdb::CMs 702502 HMDB30196 #<Reference:0x000055ce318bfc18> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Common buckwheat Type 1 specific Fagopyrum esculentum 3617 HIV-reverse-transcriptase inhibitor 994 A compound or agent that combines with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. Photoactive 1218