1.0 2010-04-08 22:15:18 UTC 2018-05-29 01:48:30 UTC FDB020850 3b,6b-Diangeloyloxy-7(11)-eremophilen-12,8b-olide Constituent of Petasites japonicus (sweet coltsfoot) 3b,6b-Diangeloyloxy-7(11)-eremophilen-12,8b-olide C25H34O6 430.5339 430.23553882 3,4a,5-trimethyl-6-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2Z)-2-methylbut-2-enoate 3,4a,5-trimethyl-6-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-4H,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2Z)-2-methylbut-2-enoate 149475-47-8 C\C=C(\C)C(=O)OC1CCC2CC3OC(=O)C(C)=C3C(OC(=O)C(\C)=C/C)C2(C)C1C InChI=1S/C25H34O6/c1-8-13(3)22(26)29-18-11-10-17-12-19-20(15(5)24(28)30-19)21(25(17,7)16(18)6)31-23(27)14(4)9-2/h8-9,16-19,21H,10-12H2,1-7H3/b13-8-,14-9- GNUFDZISEWLEOG-QKPPEBSVSA-N belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Terpene lactones Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Aliphatic heteropolycyclic compounds Butenolides Carbonyl compounds Enoate esters Eremophilanolides and secoeremophilanolides Fatty acid esters Hydrocarbon derivatives Lactones Naphthofurans Organic oxides Oxacyclic compounds Sesquiterpenoids Tricarboxylic acids and derivatives 2-furanone Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dihydrofuran Enoate ester Eremophilanolide or secoeremophilanolide Fatty acid ester Fatty acyl Hydrocarbon derivative Lactone Naphthofuran Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Sesquiterpenoid Terpene lactone Tricarboxylic acid or derivatives logp 5.12 ALOGPS logs -4.92 ALOGPS solubility 5.16e-03 g/l ALOGPS logp 5.72 ChemAxon pka_strongest_acidic 14.24 ChemAxon pka_strongest_basic -6.4 ChemAxon iupac 3,4a,5-trimethyl-6-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2Z)-2-methylbut-2-enoate ChemAxon average_mass 430.5339 ChemAxon mono_mass 430.23553882 ChemAxon smiles C\C=C(\C)C(=O)OC1CCC2CC3OC(=O)C(C)=C3C(OC(=O)C(\C)=C/C)C2(C)C1C ChemAxon formula C25H34O6 ChemAxon inchi InChI=1S/C25H34O6/c1-8-13(3)22(26)29-18-11-10-17-12-19-20(15(5)24(28)30-19)21(25(17,7)16(18)6)31-23(27)14(4)9-2/h8-9,16-19,21H,10-12H2,1-7H3/b13-8-,14-9- ChemAxon inchikey GNUFDZISEWLEOG-QKPPEBSVSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 117.76 ChemAxon polarizability 47.57 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14541 Specdb::CMs 164461 Specdb::MsMs 298099 Specdb::MsMs 298100 Specdb::MsMs 298101 Specdb::MsMs 339808 Specdb::MsMs 339809 Specdb::MsMs 339810 Specdb::MsMs 2468461 Specdb::MsMs 2468462 Specdb::MsMs 2468463 Specdb::MsMs 2497982 Specdb::MsMs 2497983 Specdb::MsMs 2497984 HMDB40990 #<Reference:0x000055ce2ecbfa28>