1.0 2012-01-13 17:26:29 UTC 2018-05-29 01:54:49 UTC FDB029928 Melanettin Constituent of the heartwood of Dalbergia melanoxylon [CCD] 6-Hydroxy-4-(4-hydroxyphenyl)-7-methoxycoumarin Melannin C16H12O5 284.2635 284.068473494 6-hydroxy-4-(4-hydroxyphenyl)-7-methoxy-2H-chromen-2-one melannin 58115-08-5 COC1=C(O)C=C2C(OC(=O)C=C2C2=CC=C(O)C=C2)=C1 InChI=1S/C16H12O5/c1-20-15-8-14-12(6-13(15)18)11(7-16(19)21-14)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 HUGUGFBIYQBLCS-UHFFFAOYSA-N belongs to the class of organic compounds known as neoflavones. These are neoflavonoids with a structure based on the 4-phenylcoumarin skeleton. Neoflavones Organic compounds Phenylpropanoids and polyketides Neoflavonoids Neoflavones Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Anisoles Benzene and substituted derivatives Heteroaromatic compounds Hydrocarbon derivatives Hydroxycoumarins Lactones Organic oxides Oxacyclic compounds Pyranones and derivatives 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 4-phenylcoumarin Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Coumarin Ether Heteroaromatic compound Hydrocarbon derivative Hydroxycoumarin Lactone Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Pyran Pyranone Neoflavonoids Neoflavonoids neoflavonoid Solid logp 2.70 ALOGPS logs -3.77 ALOGPS solubility 4.83e-02 g/l ALOGPS melting_point Mp 233 - 234° logp 2.45 ChemAxon pka_strongest_acidic 9.13 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac 6-hydroxy-4-(4-hydroxyphenyl)-7-methoxy-2H-chromen-2-one ChemAxon average_mass 284.2635 ChemAxon mono_mass 284.068473494 ChemAxon smiles COC1=C(O)C=C2C(OC(=O)C=C2C2=CC=C(O)C=C2)=C1 ChemAxon formula C16H12O5 ChemAxon inchi InChI=1S/C16H12O5/c1-20-15-8-14-12(6-13(15)18)11(7-16(19)21-14)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 ChemAxon inchikey HUGUGFBIYQBLCS-UHFFFAOYSA-N ChemAxon polar_surface_area 75.99 ChemAxon refractivity 85.53 ChemAxon polarizability 28.49 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20943 Specdb::CMs 47535 Specdb::CMs 147219 Specdb::MsMs 312625 Specdb::MsMs 312626 Specdb::MsMs 312627 Specdb::MsMs 357928 Specdb::MsMs 357929 Specdb::MsMs 357930 Specdb::MsMs 2350555 Specdb::MsMs 2350556 Specdb::MsMs 2350557 Specdb::MsMs 2588275 Specdb::MsMs 2588276 Specdb::MsMs 2588277 HMDB41758