Kuguacin C
PubChem CID: 24814304
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| Compound Synonyms | Kuguacin C, CHEBI:230152, (3S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-4-oxopentan-2-yl]-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | IYPOYTOMWGNYHY-QOYGTXLBSA-N |
| Rotatable Bond Count | 3.0 |
| Synonyms | (+)-Kuguacin C |
| Heavy Atom Count | 30.0 |
| Compound Name | Kuguacin C |
| Description | Kuguacin c is a member of the class of compounds known as oxosteroids. Oxosteroids are steroid derivatives carrying a C=O group attached to steroid skeleton. Kuguacin c is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Kuguacin c can be found in bitter gourd, which makes kuguacin c a potential biomarker for the consumption of this food product. |
| Exact Mass | 414.313 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.313 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 794.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 414.6 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-4-oxopentan-2-yl]-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C27H42O3/c1-16(14-17(2)28)18-10-11-27(7)23-21(29)15-20-19(8-9-22(30)24(20,3)4)25(23,5)12-13-26(18,27)6/h15-16,18-19,22-23,30H,8-14H2,1-7H3/t16-,18-,19-,22+,23-,25+,26-,27+/m1/s1 |
| Smiles | C[C@H](CC(=O)C)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2C(=O)C=C4[C@H]3CC[C@@H](C4(C)C)O)C)C)C |
| Xlogp | 5.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C27H42O3 |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Source_db:fooddb_chem_all