Triphasiol
PubChem CID: 157953
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| Compound Synonyms | Triphasiol, 81445-98-9, 2H-1-Benzopyran-2-one, 7-(2,3-dihydroxy-3-methylbutoxy)-8-(3-methyl-2-oxobutyl)-, CHEBI:175421, DTXSID201001994, 7-(2,3-dihydroxy-3-methylbutoxy)-8-(3-methyl-2-oxobutyl)chromen-2-one, 7-(2,3-dihydroxy-3-methyl-butoxy)-8-(3-methyl-2-oxo-butyl)chromen-2-one, 7-(2,3-Dihydroxy-3-methylbutoxy)-8-(3-methyl-2-oxobutyl)-2H-1-benzopyran-2-one, 7-(2,3-dihydroxy-3-methylbutoxy)-8-(3-methyl-2-oxobutyl)-2H-chromen-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | O=CCC)C))CccOCCCO)C)C))O))))cccc6oc=O)cc6 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Constituent of Triphasia trifolia (limeberry). Triphasiol is found in fruits. |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-(2,3-dihydroxy-3-methylbutoxy)-8-(3-methyl-2-oxobutyl)chromen-2-one |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.9 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H24O6 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Inchi Key | DMSHDRKZHASQRO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Synonyms | 22,25-dihydroxyvitamin D3, Triphasiol, 22,25-Dihydroxyvitamin D3, triphasiol |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CO, c=O, cOC, coc |
| Compound Name | Triphasiol |
| Kingdom | Organic compounds |
| Exact Mass | 348.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 348.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H24O6/c1-11(2)14(20)9-13-15(24-10-16(21)19(3,4)23)7-5-12-6-8-17(22)25-18(12)13/h5-8,11,16,21,23H,9-10H2,1-4H3 |
| Smiles | CC(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OCC(C(C)(C)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Coumarins and derivatives |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Anisata (Plant) Rel Props:Reference:ISBN:9788172362133 - 2. Outgoing r'ship
FOUND_INto/from Triphasia Trifolia (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172363093; ISBN:9788185042114