5'-(Hydroxymethyl)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-ol
PubChem CID: 4483042
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| Topological Polar Surface Area | 58.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Description | Nuatigenin belongs to furospirostanes and derivatives class of compounds. Those are heterocyclic steroids containing a furospirostane moiety, which a skeleton characterized by the presence of a 1,6-dioxaspiro[4.4]nonane ring system and an androstane moiety. Nuatigenin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Nuatigenin can be found in oat, which makes nuatigenin a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 794.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5'-(hydroxymethyl)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-ol |
| Nih Violation | False |
| Class | Steroids and steroid derivatives |
| Xlogp | 4.4 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Furospirostanes and derivatives |
| Molecular Formula | C27H42O4 |
| Inchi Key | NELZMZLNTYWIPD-UHFFFAOYSA-N |
| Rotatable Bond Count | 1.0 |
| Synonyms | (20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol, 22S,25S-Epoxyfurost-5-ene-3b,26-diol |
| Compound Name | 5'-(Hydroxymethyl)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-ol |
| Kingdom | Organic compounds |
| Exact Mass | 430.308 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 430.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 430.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3 |
| Smiles | CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)OC16CCC(O6)(C)CO |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Furospirostanes and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Source_db:fooddb_chem_all