1.0 2010-04-08 22:09:42 UTC 2018-05-28 23:30:53 UTC FDB011549 6-O-Demethylnigerone From Aspergillus niger. Mycotoxin. 6-O-Demethylnigerone C31H24O10 556.5163 556.136946988 5,6-dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-10-yl}-8-methoxy-2-methyl-4H-benzo[g]chromen-4-one 5,6-dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-10-yl}-8-methoxy-2-methylbenzo[g]chromen-4-one 76045-68-6 COC1=CC2=C(C(O)=C1)C(O)=C1C(=O)C=C(C)OC1=C2C1=C2OC(C)=CC(=O)C2=C(O)C2=C1C=C(OC)C=C2OC InChI=1S/C31H24O10/c1-12-6-18(32)26-28(35)22-16(8-14(37-3)10-20(22)34)24(30(26)40-12)25-17-9-15(38-4)11-21(39-5)23(17)29(36)27-19(33)7-13(2)41-31(25)27/h6-11,34-36H,1-5H3 YPBKRWIKGTUGIL-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 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Anisoles Biphenols Chromones Heteroaromatic compounds Hydrocarbon derivatives Naphthols and derivatives Organic oxides Oxacyclic compounds Pyranones and derivatives Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-naphthol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Biphenol Chromone Ether Heteroaromatic compound Hydrocarbon derivative Naphthalene Naphthopyranone Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Pyran Pyranone Vinylogous acid logp 4.25 ALOGPS logs -5.09 ALOGPS solubility 4.55e-03 g/l ALOGPS melting_point Mp 330° logp 5.31 ChemAxon pka_strongest_acidic 7.57 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac 5,6-dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-10-yl}-8-methoxy-2-methyl-4H-benzo[g]chromen-4-one ChemAxon average_mass 556.5163 ChemAxon mono_mass 556.136946988 ChemAxon smiles COC1=CC2=C(C(O)=C1)C(O)=C1C(=O)C=C(C)OC1=C2C1=C2OC(C)=CC(=O)C2=C(O)C2=C1C=C(OC)C=C2OC ChemAxon formula C31H24O10 ChemAxon inchi InChI=1S/C31H24O10/c1-12-6-18(32)26-28(35)22-16(8-14(37-3)10-20(22)34)24(30(26)40-12)25-17-9-15(38-4)11-21(39-5)23(17)29(36)27-19(33)7-13(2)41-31(25)27/h6-11,34-36H,1-5H3 ChemAxon inchikey YPBKRWIKGTUGIL-UHFFFAOYSA-N ChemAxon polar_surface_area 140.98 ChemAxon refractivity 151.53 ChemAxon polarizability 56.43 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 10 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 10523 Specdb::MsMs 10524 Specdb::MsMs 10525 Specdb::MsMs 17195 Specdb::MsMs 17196 Specdb::MsMs 17197 Specdb::MsMs 2344634 Specdb::MsMs 2344635 Specdb::MsMs 2344636 Specdb::MsMs 2591074 Specdb::MsMs 2591075 Specdb::MsMs 2591076 Specdb::CMs 17577 Specdb::CMs 43326 Specdb::CMs 281936 Specdb::CMs 340385 Specdb::CMs 340386 Specdb::CMs 340387 Specdb::CMs 340388 Specdb::CMs 340389 Specdb::CMs 340390 Specdb::CMs 340391 Specdb::CMs 340392 Specdb::CMs 340393 Specdb::CMs 340394 Specdb::CMs 340395 Specdb::CMs 340396 Specdb::CMs 340397 Specdb::NmrOneD 246708 Specdb::NmrOneD 246709 Specdb::NmrOneD 246710 Specdb::NmrOneD 246711 Specdb::NmrOneD 246712 Specdb::NmrOneD 246713 Specdb::NmrOneD 246714 Specdb::NmrOneD 246715 Specdb::NmrOneD 246716 Specdb::NmrOneD 246717 Specdb::NmrOneD 246718 Specdb::NmrOneD 246719 Specdb::NmrOneD 246720 Specdb::NmrOneD 246721 Specdb::NmrOneD 246722 Specdb::NmrOneD 246723 Specdb::NmrOneD 246724 Specdb::NmrOneD 246725 Specdb::NmrOneD 246726 Specdb::NmrOneD 246727 HMDB33497 #<Reference:0x000055ce319fa268>