1.0 2010-04-08 22:08:02 UTC 2019-11-26 03:02:29 UTC FDB008332 Armillaribin Metabolite of Armillaria mellea (honey mushroom). Armillaribin is found in mushrooms. Armillaribin C24H30O5 398.492 398.20932407 3-formyl-6,6,7b-trimethyl-1H,2H,4H,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate 3-formyl-6,6,7b-trimethyl-1H,2H,4H,4aH,5H,7H,7aH-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate 119516-61-9 COC1=CC(O)=C(C(=O)OC2CC3(C)C4CC(C)(C)CC4CC(C=O)=C23)C(C)=C1 InChI=1S/C24H30O5/c1-13-6-16(28-5)8-18(26)20(13)22(27)29-19-11-24(4)17-10-23(2,3)9-14(17)7-15(12-25)21(19)24/h6,8,12,14,17,19,26H,7,9-11H2,1-5H3 HWLRIFRIRNSGBG-UHFFFAOYSA-N belongs to the class of organic compounds known as melleolides and analogues. Melleolides and analogues are compounds with a structure characterized by the presence of a 2-hydroxy-4-methoxy-6-methylbenzoic acid derivative linked to a 3,6,6,7b-tetramethyl-cyclobuta[e]indene moiety. Melleolides and analogues Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aromatic homopolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Aldehydes Alkyl aryl ethers Anisoles Benzoyl derivatives Carboxylic acid esters Hydrocarbon derivatives Meta cresols Methoxybenzenes Methoxyphenols Monocarboxylic acids and derivatives Organic oxides P-methoxybenzoic acids and derivatives Phenoxy compounds Salicylic acid and derivatives Toluenes Vinylogous acids o-Hydroxybenzoic acid esters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Aldehyde Alkyl aryl ether Anisole Aromatic homopolycyclic compound Benzenoid Benzoate ester Benzoic acid or derivatives Benzoyl Carbonyl group Carboxylic acid derivative Carboxylic acid ester Ether Hydrocarbon derivative M-cresol Melleolide-skeleton Methoxybenzene Methoxyphenol Monocarboxylic acid or derivatives Monocyclic benzene moiety O-hydroxybenzoic acid ester Organic oxide Organic oxygen compound Organooxygen compound P-methoxybenzoic acid or derivatives Phenol Phenol ether Phenoxy compound Salicylic acid or derivatives Toluene Vinylogous acid logp 3.93 ALOGPS logs -4.95 ALOGPS solubility 4.46e-03 g/l ALOGPS logp 5.06 ChemAxon pka_strongest_acidic 9.76 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac 3-formyl-6,6,7b-trimethyl-1H,2H,4H,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate ChemAxon average_mass 398.492 ChemAxon mono_mass 398.20932407 ChemAxon smiles COC1=CC(O)=C(C(=O)OC2CC3(C)C4CC(C)(C)CC4CC(C=O)=C23)C(C)=C1 ChemAxon formula C24H30O5 ChemAxon inchi InChI=1S/C24H30O5/c1-13-6-16(28-5)8-18(26)20(13)22(27)29-19-11-24(4)17-10-23(2,3)9-14(17)7-15(12-25)21(19)24/h6,8,12,14,17,19,26H,7,9-11H2,1-5H3 ChemAxon inchikey HWLRIFRIRNSGBG-UHFFFAOYSA-N ChemAxon polar_surface_area 72.83 ChemAxon refractivity 111.04 ChemAxon polarizability 44.87 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19032 Specdb::CMs 42570 Specdb::CMs 156758 Specdb::MsMs 100827 Specdb::MsMs 100828 Specdb::MsMs 100829 Specdb::MsMs 166275 Specdb::MsMs 166276 Specdb::MsMs 166277 Specdb::MsMs 2684007 Specdb::MsMs 2684008 Specdb::MsMs 2684009 Specdb::MsMs 3022194 Specdb::MsMs 3022195 Specdb::MsMs 3022196 HMDB31672 #<Reference:0x000055ce31752ce0> Common mushroom Type 1 specific Agaricus bisporus 5341 Mushrooms Unknown generic Oyster mushroom Type 1 specific Pleurotus ostreatus 5322