Rishitin
PubChem CID: 108064
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| Compound Synonyms | Rishitin, (-)-Rishitin, 18178-54-6, UNII-FQY1K3HR10, FQY1K3HR10, DTXSID60171184, C09715, (1S,2R,3R,7R)-1-methyl-7-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-diol, (1alpha,2beta,3alpha,7beta)-(-)-1,2,3,4,5,6,7,8-Octahydro-1-methyl-7-(1-methylethenyl)-2,3-naphthalenediol, 2,3-Naphthalenediol, 1,2,3,4,5,6,7,8-octahydro-1-methyl-7-(1-methylethenyl)-, (1alpha,2beta,3alpha,7beta)-(-)-, 2,3-Naphthalenediol, 1,2,3,4,5,6,7,8-octahydro-1-methyl-7-(1-methylethenyl)-, (1S,2R,3R,7R)-, 7-isopropenyl-1-methyl-1,2,3,4,5,6,7,8-octahydro-naphthalene-2,3-diol, (1S,2R,3R,7R)-7-isopropenyl-1-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-diol, rel-(1R,2S,3S,7S)-7-isopropenyl-1-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-diol, Risbitin, CHEBI:8870, SCHEMBL1840048, DTXCID6093675, Q27108165, 7-Isopropenyl-1-methyl-1,2,3,4,5,6,7,8-octahydro-2,3-naphthalenediol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Noreudesmane sesquiterpenoids |
| Deep Smiles | CC=C)[C@@H]CCC=CC6)[C@H]C)[C@H][C@@H]C6)O))O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Risbitin, also known as rishitin, (1s-(1alpha,2beta,3alpha,7beta))-isomer, is a member of the class of compounds known as 1,2-diols. 1,2-diols are polyols containing an alcohol group at two adjacent positions. Risbitin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Risbitin can be found in potato, which makes risbitin a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 330.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2R,3R,7R)-1-methyl-7-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-diol |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.9 |
| Superclass | Organic oxygen compounds |
| Subclass | Alcohols and polyols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H22O2 |
| Scaffold Graph Node Bond Level | C1CCC2=C(C1)CCCC2 |
| Inchi Key | XSCYYIVXGBKTOC-GZZJDILISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | Rishitin, (1S-(1alpha,2beta,3alpha,7beta))-isomer, rishitin |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=C(C)C, CO |
| Compound Name | Rishitin |
| Kingdom | Organic compounds |
| Exact Mass | 222.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 222.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-10,13-16H,1,4-7H2,2-3H3/t9-,10+,13+,14+/m0/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H](CC2=C1C[C@@H](CC2)C(=C)C)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 1,2-diols |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Reference:ISBN:9780896038776 - 2. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all