oryzalexin F
PubChem CID: 90657451
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| Compound Synonyms | oryzalexin F |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Description | Oryzalexin f is a member of the class of compounds known as diterpenoids. Diterpenoids are terpene compounds formed by four isoprene units. Oryzalexin f is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Oryzalexin f can be found in rice, which makes oryzalexin f a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 496.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,4aS,4bR,7S,10aS)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-ol |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C20H32O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OJSKJQFODPKTBT-QNSYIDHGSA-N |
| Fcsp3 | 0.8 |
| Logs | -1.541 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.907 |
| Compound Name | oryzalexin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 304.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 304.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6386388 |
| Inchi | InChI=1S/C20H32O2/c1-5-18(2)10-8-15-14(12-18)6-7-16-19(15,3)11-9-17(22)20(16,4)13-21/h5,12,15-17,21-22H,1,6-11,13H2,2-4H3/t15-,16+,17-,18-,19+,20?/m1/s1 |
| Smiles | C[C@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)CO)O)C)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all