Epismilagenin
PubChem CID: 99512
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| Compound Synonyms | Epismilagenin, 16653-88-6, Spirostan-3-ol, (3alpha,5beta,25R)-, 5-BETA, 20-ALPHA, 22-ALPHA, 25D-SPIROSTAN-3-ALPHA-OL, (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol, epi-Sarsasapogenin, 3-Epismilagenin, (25R)-Spirostan-3alpha-ol, GMBQZIIUCVWOCD-SGKIHABASA-N, (25r)3alpha-hydroxy-5beta-spirostane, Spirostan-3-ol, (3alpha,5beta,25R) |
|---|---|
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | GMBQZIIUCVWOCD-SGKIHABASA-N |
| Rotatable Bond Count | 0.0 |
| Synonyms | (25R)-Spirostan-3alpha-ol, (3alpha,5beta,25R)-Spirostan-3-ol, 3-Epismilagenin, Epismilagenin, Spirostan-3-ol, (3alpha,5beta,25R), Spirostan-3-ol, (3alpha,5beta,25R)- |
| Heavy Atom Count | 30.0 |
| Compound Name | Epismilagenin |
| Description | Epismilagenin, also known as epi-sarsasapogenin or sarsasapogenin, (3beta,5alpha,25s)-isomer, is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Epismilagenin is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Epismilagenin can be found in fenugreek, which makes epismilagenin a potential biomarker for the consumption of this food product. |
| Exact Mass | 416.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.329 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 694.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 416.6 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18-,19-,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@H](C6)O)C)C)C)OC1 |
| Xlogp | 6.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C27H44O3 |
- 1. Outgoing r'ship
FOUND_INto/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:fooddb_chem_all