1.0 2010-04-08 22:12:11 UTC 2019-11-26 03:12:37 UTC FDB016022 Armillaric acid Isolated from Armillaria mellea (honey mushroom). Armillaric acid is found in mushrooms. Armillaric acid C23H28O7 416.4642 416.18350325 2-(2,4-dihydroxy-6-methylbenzoyloxy)-2a-hydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]indene-3-carboxylic acid 2-(2,4-dihydroxy-6-methylbenzoyloxy)-2a-hydroxy-6,6,7b-trimethyl-1H,2H,4aH,5H,7H,7aH-cyclobuta[e]indene-3-carboxylic acid 129251-06-5 CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3C=C(C(O)=O)C12O InChI=1S/C23H28O7/c1-11-5-13(24)7-16(25)18(11)20(28)30-17-10-22(4)15-9-21(2,3)8-12(15)6-14(19(26)27)23(17,22)29/h5-7,12,15,17,24-25,29H,8-10H2,1-4H3,(H,26,27) AOCKXACXCVTXBB-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 Benzoyl derivatives Carbonyl compounds Carboxylic acid esters Carboxylic acids Cyclic alcohols and derivatives Dicarboxylic acids and derivatives Hydrocarbon derivatives Meta cresols Organic oxides Resorcinols Salicylic acid and derivatives Tertiary alcohols Toluenes Vinylogous acids o-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alcohol Aromatic homopolycyclic compound Benzenoid Benzoate ester Benzoic acid or derivatives Benzoyl Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cyclobutanol Dicarboxylic acid or derivatives Dihydroxybenzoic acid Hydrocarbon derivative M-cresol Melleolide-skeleton Monocyclic benzene moiety O-hydroxybenzoic acid ester Organic oxide Organic oxygen compound Organooxygen compound P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Phenol Resorcinol Salicylic acid or derivatives Tertiary alcohol Toluene Vinylogous acid logp 3.22 ALOGPS logs -3.63 ALOGPS solubility 9.70e-02 g/l ALOGPS logp 4.27 ChemAxon pka_strongest_acidic 4.01 ChemAxon pka_strongest_basic -3.8 ChemAxon iupac 2-(2,4-dihydroxy-6-methylbenzoyloxy)-2a-hydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]indene-3-carboxylic acid ChemAxon average_mass 416.4642 ChemAxon mono_mass 416.18350325 ChemAxon smiles CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3C=C(C(O)=O)C12O ChemAxon formula C23H28O7 ChemAxon inchi InChI=1S/C23H28O7/c1-11-5-13(24)7-16(25)18(11)20(28)30-17-10-22(4)15-9-21(2,3)8-12(15)6-14(19(26)27)23(17,22)29/h5-7,12,15,17,24-25,29H,8-10H2,1-4H3,(H,26,27) ChemAxon inchikey AOCKXACXCVTXBB-UHFFFAOYSA-N ChemAxon polar_surface_area 124.29 ChemAxon refractivity 108.97 ChemAxon polarizability 44.06 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10914 Specdb::CMs 45195 Specdb::CMs 146294 Specdb::MsMs 57576 Specdb::MsMs 57577 Specdb::MsMs 57578 Specdb::MsMs 113286 Specdb::MsMs 113287 Specdb::MsMs 113288 Specdb::MsMs 2470632 Specdb::MsMs 2470633 Specdb::MsMs 2470634 Specdb::MsMs 2494835 Specdb::MsMs 2494836 Specdb::MsMs 2494837 HMDB37040 #<Reference:0x000055ce31e27750> Common mushroom Type 1 specific Agaricus bisporus 5341 Mushrooms Unknown generic Oyster mushroom Type 1 specific Pleurotus ostreatus 5322