1.0 2010-04-08 22:10:36 UTC 2019-11-26 03:08:10 UTC FDB013237 22-Deoxoisocucurbitacin D Constituent of Lagenaria siceraria (bottle gourd). 22-Deoxoisocucurbitacin D is found in green vegetables. 22-Deoxoisocucurbitacin D C30H46O6 502.6826 502.329439204 14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-5,13-dihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-4,17-dione 14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-5,13-dihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-4,17-dione 15371-77-4 CC(C)(O)\C=C\CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(=O)CC12C InChI=1S/C30H46O6/c1-25(2,35)12-9-13-29(7,36)23-20(32)15-27(5)21-11-10-17-18(14-19(31)24(34)26(17,3)4)30(21,8)22(33)16-28(23,27)6/h9-10,12,18,20-21,23-24,32,34-36H,11,13-16H2,1-8H3/b12-9+ LTAMPOZNZZLEID-FMIVXFBMSA-N belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions. Cucurbitacins Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cucurbitacins Aliphatic homopolycyclic compounds 11-oxosteroids 16-hydroxysteroids 3-hydroxy delta-5-steroids Cyclic alcohols and derivatives Cyclic ketones Delta-5-steroids Hydrocarbon derivatives Organic oxides Secondary alcohols Tertiary alcohols Triterpenoids 11-oxosteroid 16-hydroxysteroid 2-oxosteroid 20-hydroxysteroid 25-hydroxysteroid 3-hydroxy-delta-5-steroid 3-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Carbonyl group Cucurbitacin skeleton Cyclic alcohol Cyclic ketone Delta-5-steroid Hydrocarbon derivative Hydroxysteroid Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Secondary alcohol Tertiary alcohol Triterpenoid logp 3.73 ALOGPS logs -4.43 ALOGPS solubility 1.87e-02 g/l ALOGPS logp 2.49 ChemAxon pka_strongest_acidic 12.91 ChemAxon pka_strongest_basic -1.6 ChemAxon iupac 14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-5,13-dihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-4,17-dione ChemAxon average_mass 502.6826 ChemAxon mono_mass 502.329439204 ChemAxon smiles CC(C)(O)\C=C\CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(=O)CC12C ChemAxon formula C30H46O6 ChemAxon inchi InChI=1S/C30H46O6/c1-25(2,35)12-9-13-29(7,36)23-20(32)15-27(5)21-11-10-17-18(14-19(31)24(34)26(17,3)4)30(21,8)22(33)16-28(23,27)6/h9-10,12,18,20-21,23-24,32,34-36H,11,13-16H2,1-8H3/b12-9+ ChemAxon inchikey LTAMPOZNZZLEID-FMIVXFBMSA-N ChemAxon polar_surface_area 115.06 ChemAxon refractivity 141.17 ChemAxon polarizability 56.97 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23547 Specdb::CMs 44009 Specdb::MsMs 71919 Specdb::MsMs 71920 Specdb::MsMs 71921 Specdb::MsMs 130698 Specdb::MsMs 130699 Specdb::MsMs 130700 Specdb::MsMs 2321104 Specdb::MsMs 2321105 Specdb::MsMs 2321106 Specdb::MsMs 2614420 Specdb::MsMs 2614421 Specdb::MsMs 2614422 HMDB34704 #<Reference:0x000055ce32ded068> Green vegetables Unknown generic