1.0 2010-04-08 22:10:03 UTC 2019-11-26 03:06:23 UTC FDB012203 Asacoumarin A Isolated from Ferula assa-foetida (asafoetida). Asacoumarin A is found in herbs and spices and green vegetables. Asacoumarin A C24H30O5 398.492 398.20932407 7-{[(2E,6Z)-5,8-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}-2H-chromen-2-one 7-{[(2E,6Z)-5,8-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}chromen-2-one 122617-02-1 CC(C)=CCC(O)C(\C)=C/C(O)C\C(C)=C\COC1=CC2=C(C=CC(=O)O2)C=C1 InChI=1S/C24H30O5/c1-16(2)5-9-22(26)18(4)14-20(25)13-17(3)11-12-28-21-8-6-19-7-10-24(27)29-23(19)15-21/h5-8,10-11,14-15,20,22,25-26H,9,12-13H2,1-4H3/b17-11+,18-14- NFXNEAJDYTXPLG-FPMGOWAVSA-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 Aromatic heteropolycyclic compounds 1-benzopyrans Alkyl aryl ethers Benzenoids Coumarins and derivatives Fatty alcohols Heteroaromatic compounds Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Pyranones and derivatives Secondary alcohols Sesquiterpenoids 1-benzopyran Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzopyran Coumarin Ether Farsesane sesquiterpenoid Fatty acyl Fatty alcohol Heteroaromatic compound Hydrocarbon derivative Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Pyran Pyranone Secondary alcohol Sesquiterpenoid Terpene lactone logp 3.93 ALOGPS logs -4.97 ALOGPS solubility 4.25e-03 g/l ALOGPS logp 3.84 ChemAxon pka_strongest_acidic 14.36 ChemAxon pka_strongest_basic -2.9 ChemAxon iupac 7-{[(2E,6Z)-5,8-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}-2H-chromen-2-one ChemAxon average_mass 398.492 ChemAxon mono_mass 398.20932407 ChemAxon smiles CC(C)=CCC(O)C(\C)=C/C(O)C\C(C)=C\COC1=CC2=C(C=CC(=O)O2)C=C1 ChemAxon formula C24H30O5 ChemAxon inchi InChI=1S/C24H30O5/c1-16(2)5-9-22(26)18(4)14-20(25)13-17(3)11-12-28-21-8-6-19-7-10-24(27)29-23(19)15-21/h5-8,10-11,14-15,20,22,25-26H,9,12-13H2,1-4H3/b17-11+,18-14- ChemAxon inchikey NFXNEAJDYTXPLG-FPMGOWAVSA-N ChemAxon polar_surface_area 75.99 ChemAxon refractivity 117.77 ChemAxon polarizability 44.72 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12306 Specdb::CMs 43614 Specdb::CMs 134302 Specdb::CMs 142036 Specdb::MsMs 85689 Specdb::MsMs 85690 Specdb::MsMs 85691 Specdb::MsMs 147828 Specdb::MsMs 147829 Specdb::MsMs 147830 Specdb::MsMs 2819736 Specdb::MsMs 2819737 Specdb::MsMs 2819738 Specdb::MsMs 2889550 Specdb::MsMs 2889551 Specdb::MsMs 2889552 HMDB33972 #<Reference:0x000055ce31ff87f0> Green vegetables Unknown generic Herbs and Spices Unknown generic