Elaterinide
PubChem CID: 5901827
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| Compound Synonyms | Elaterinide, Cueg, cucurbitacin E 2-O-beta-D-glucopyranoside, CHEBI:186118, NSC177857, NSC-177857, [(E)-6-hydroxy-6-[16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate, (3E)-6-hydroxy-6-(13-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,7-dien-14-yl)-2-methyl-5-oxohept-3-en-2-yl acetate, [(E)-5-hydroxy-5-[16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-1,1-dimethyl-4-oxo-hex-2-enyl] acetate, 5-(2-(Hexopyranosyloxy)-16-hydroxy-4,4,9,14-tetramethyl-3,11-dioxoestra-1,5-dien-17-yl)-5-hydroxy-1,1-dimethyl-4-oxo-2-hexenyl acetate |
|---|---|
| Topological Polar Surface Area | 217.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 51.0 |
| Description | Constituent of Citrullus lanatus. Elaterinide is found in watermelon and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-6-hydroxy-6-[16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate |
| Prediction Hob | 0.0 |
| Class | Steroids and steroid derivatives |
| Xlogp | 1.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroidal glycosides |
| Molecular Formula | C38H54O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QKEJRKXVLGOJMB-OUKQBFOZSA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -3.122 |
| Rotatable Bond Count | 9.0 |
| State | Solid |
| Logd | 1.521 |
| Synonyms | alpha-Elaterin 2-D-glucopyranoside, Beta-glucoside de la curcurbitaine (e), Colocynthin, Coloside a, Cucurbitacin E 2-O-beta-D-glucopyranoside, Cucurbitacin E-2-O-glucoside, CUEG, Elaterin, 2-beta-glucopyranoside, Elaterinide, Gratiotoxin, beta-Glucoside de la curcurbitaine (e), Cucurbitacin e 2-O-beta-D-glucopyranoside, Cucurbitacin e-2-O-glucoside, 2-O-beta-D-Glycopyranosyl-cucurbitacin e, (3E)-6-Hydroxy-6-(13-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,7-dien-14-yl)-2-methyl-5-oxohept-3-en-2-yl acetic acid |
| Compound Name | Elaterinide |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 718.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 718.356 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 718.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.616289400000002 |
| Inchi | InChI=1S/C38H54O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,12-14,20-21,23-24,27-30,32,39,41,44-46,48H,11,15-17H2,1-9H3/b13-12+ |
| Smiles | CC(=O)OC(C)(C)/C=C/C(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3C=C(C(=O)C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Cucurbitacin glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Citrullus Lanatus (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all