17-[(E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
PubChem CID: 5353548
Connections displayed (default: 10).
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| Compound Synonyms | MLS002702902, SCHEMBL8738868, CHEMBL1717364, SMR001566719 |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | NISPVUDLMHQFRQ-VAWYXSNFSA-N |
| Rotatable Bond Count | 4.0 |
| Synonyms | Cucurbitacin, Cucurbitacin I, Elatericin B |
| Heavy Atom Count | 37.0 |
| Compound Name | 17-[(E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione |
| Description | 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. |
| Exact Mass | 514.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.293 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 514.6 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-[(E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| 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+ |
| Smiles | CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2C=C(C1=O)O)C)C)C(C)(C(=O)/C=C/C(C)(C)O)O)O)C)C |
| Xlogp | 2.7 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C30H42O7 |
- 1. Outgoing r'ship
FOUND_INto/from Cucumis Sativus (Plant) Rel Props:Source_db:fooddb_chem_all