1.0 2010-04-08 22:10:36 UTC 2025-11-18 23:42:26 UTC FDB013226 Cucurbitacin I Cucurbitacin i is a member of the class of compounds known as cucurbitacins. Cucurbitacins 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. Cucurbitacin i is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Cucurbitacin i can be found in cucumber, which makes cucurbitacin i a potential biomarker for the consumption of this food product. Cucurbitacin Cucurbitacin I Elatericin B C30H42O7 514.6503 514.293053698 14-[(4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-4,13-dihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,7-diene-5,17-dione 14-[(4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-4,13-dihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,7-diene-5,17-dione 2222-07-3 CC(C)(O)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O)C(=O)C4(C)C)C3(C)C(=O)CC12C InChI=1S/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+ NISPVUDLMHQFRQ-VAWYXSNFSA-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-oxo delta-1-steroids Acryloyl compounds Acyloins Alpha-hydroxy ketones Cyclic alcohols and derivatives Cyclohexenones Delta-1-steroids Enols Enones Hydrocarbon derivatives Organic oxides Secondary alcohols Tertiary alcohols Triterpenoids 11-oxosteroid 16-hydroxysteroid 2-hydroxysteroid 20-hydroxysteroid 21-oxosteroid 22-oxosteroid 25-hydroxysteroid 3-oxo-delta-1-steroid 3-oxosteroid Acryloyl-group Acyloin Alcohol Aliphatic homopolycyclic compound Alpha,beta-unsaturated ketone Alpha-hydroxy ketone Carbonyl group Cucurbitacin skeleton Cyclic alcohol Cyclic ketone Cyclohexenone Delta-1-steroid Enol Enone Hydrocarbon derivative Hydroxysteroid Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Secondary alcohol Tertiary alcohol Triterpenoid logp 3.33 ALOGPS logs -4.59 ALOGPS solubility 1.32e-02 g/l ALOGPS melting_point Mp 148-149° dec. logp 3.04 ChemAxon pka_strongest_acidic 9.09 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 14-[(4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-4,13-dihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,7-diene-5,17-dione ChemAxon average_mass 514.6503 ChemAxon mono_mass 514.293053698 ChemAxon smiles CC(C)(O)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O)C(=O)C4(C)C)C3(C)C(=O)CC12C ChemAxon formula C30H42O7 ChemAxon inchi InChI=1S/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+ ChemAxon inchikey NISPVUDLMHQFRQ-VAWYXSNFSA-N ChemAxon polar_surface_area 132.13 ChemAxon refractivity 143.46 ChemAxon polarizability 56.73 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 102342 Specdb::MsMs 102343 Specdb::MsMs 102344 Specdb::MsMs 168150 Specdb::MsMs 168151 Specdb::MsMs 168152 Cucumber Type 1 specific Cucumis sativus 3659 Anti carcinomic 162 A substance that inhibits or prevents the proliferation of neoplasms. Anti gibberellin 297 A substance that diminishes the rate of a chemical reaction. Anti leukemic 393 A substance that inhibits or prevents the proliferation of neoplasms. Antitumor 672 A substance that inhibits or prevents the proliferation of neoplasms. Cytotoxic 859 A role played by the molecular entity or part thereof which causes the development of a pathological process.