1.0 2010-04-08 22:09:42 UTC 2018-05-28 22:27:52 UTC FDB011550 Isonigerone Mycotoxin from Aspergillus niger isolated from infected peanuts. C32H26O10 570.5428 570.152597052 5-hydroxy-10-{5-hydroxy-8,10-dimethoxy-2-methyl-4-oxo-4H-benzo[h]chromen-6-yl}-6,8-dimethoxy-2-methyl-4H-benzo[g]chromen-4-one 5-hydroxy-10-{5-hydroxy-8,10-dimethoxy-2-methyl-4-oxobenzo[h]chromen-6-yl}-6,8-dimethoxy-2-methylbenzo[g]chromen-4-one COC1=CC2=C(C(O)=C3C(=O)C=C(C)OC3=C2C2=C(O)C3=C(OC(C)=CC3=O)C3=C2C=C(OC)C=C3OC)C(OC)=C1 InChI=1S/C32H26O10/c1-13-7-20(34)28-30(36)25(18-10-16(38-4)12-22(40-6)24(18)31(28)41-13)26-17-9-15(37-3)11-21(39-5)23(17)29(35)27-19(33)8-14(2)42-32(26)27/h7-12,35-36H,1-6H3 CQWZRVPFGYDTKI-UHFFFAOYSA-N belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. Naphthopyranones Organic compounds Organoheterocyclic compounds Naphthopyrans Naphthopyranones Aromatic heteropolycyclic compounds Alkyl aryl ethers Anisoles Chromones Heteroaromatic compounds Hydrocarbon derivatives Naphthols and derivatives Organic oxides Oxacyclic compounds Pyranones and derivatives Vinylogous acids 1-benzopyran 1-naphthol 2-naphthol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Chromone Ether Heteroaromatic compound Hydrocarbon derivative Naphthalene Naphthopyranone Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Pyran Pyranone Vinylogous acid logp 4.24 ALOGPS logs -5.12 ALOGPS solubility 4.34e-03 g/l ALOGPS melting_point Mp 330° logp 5.46 ChemAxon pka_strongest_acidic 7.63 ChemAxon pka_strongest_basic -4.3 ChemAxon iupac 5-hydroxy-10-{5-hydroxy-8,10-dimethoxy-2-methyl-4-oxo-4H-benzo[h]chromen-6-yl}-6,8-dimethoxy-2-methyl-4H-benzo[g]chromen-4-one ChemAxon average_mass 570.5428 ChemAxon mono_mass 570.152597052 ChemAxon smiles COC1=CC2=C(C(O)=C3C(=O)C=C(C)OC3=C2C2=C(O)C3=C(OC(C)=CC3=O)C3=C2C=C(OC)C=C3OC)C(OC)=C1 ChemAxon formula C32H26O10 ChemAxon inchi InChI=1S/C32H26O10/c1-13-7-20(34)28-30(36)25(18-10-16(38-4)12-22(40-6)24(18)31(28)41-13)26-17-9-15(37-3)11-21(39-5)23(17)29(35)27-19(33)8-14(2)42-32(26)27/h7-12,35-36H,1-6H3 ChemAxon inchikey CQWZRVPFGYDTKI-UHFFFAOYSA-N ChemAxon polar_surface_area 129.98 ChemAxon refractivity 156.01 ChemAxon polarizability 58.96 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 10 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20828 Specdb::CMs 43327 Specdb::CMs 282351 Specdb::CMs 369053 Specdb::CMs 369054 Specdb::CMs 369055 Specdb::CMs 369056 Specdb::CMs 369057 Specdb::NmrOneD 287015 Specdb::NmrOneD 287016 Specdb::NmrOneD 287017 Specdb::NmrOneD 287018 Specdb::NmrOneD 287019 Specdb::NmrOneD 287020 Specdb::NmrOneD 287021 Specdb::NmrOneD 287022 Specdb::NmrOneD 287023 Specdb::NmrOneD 287024 Specdb::NmrOneD 287025 Specdb::NmrOneD 287026 Specdb::NmrOneD 287027 Specdb::NmrOneD 287028 Specdb::NmrOneD 287029 Specdb::NmrOneD 287030 Specdb::NmrOneD 287031 Specdb::NmrOneD 287032 Specdb::NmrOneD 287033 Specdb::NmrOneD 287034 Specdb::MsMs 8657 Specdb::MsMs 8658 Specdb::MsMs 8659 Specdb::MsMs 15329 Specdb::MsMs 15330 Specdb::MsMs 15331 Specdb::MsMs 2463501 Specdb::MsMs 2463502 Specdb::MsMs 2463503 Specdb::MsMs 2501441 Specdb::MsMs 2501442 Specdb::MsMs 2501443 HMDB33498 #<Reference:0x000055ce31e05f60>