Apiforol
PubChem CID: 443638
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| Compound Synonyms | Apiforol, leucoapigeninidin, (2S)-apiforol, 55167-29-8, flavan-4,4',5,7-tetrol, CHEBI:74812, (2S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol, (2S)-2-(4-hydroxyphenyl)chromane-4,5,7-triol, AC1L9EY8, SureCN14339449, SCHEMBL14339449, DTXSID60970513, Q2858303 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(C2CCC3CCCCC3C2)CC1 |
| Np Classifier Class | Flavan-3-ols, Flavandiols (Leucoanthocyanidins) |
| Deep Smiles | Occcccc6))[C@@H]CCO)ccO6)cccc6O)))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CCC3CCCCC3O2)CC1 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 328.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O5 |
| Scaffold Graph Node Bond Level | c1ccc(C2CCc3ccccc3O2)cc1 |
| Inchi Key | RPKUCYSGAXIESU-ABLWVSNPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | apiforol |
| Esol Class | Soluble |
| Functional Groups | CO, cO, cOC |
| Compound Name | Apiforol |
| Exact Mass | 274.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 274.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,12-13,16-19H,7H2/t12?,13-/m0/s1 |
| Smiles | C1[C@H](OC2=CC(=CC(=C2C1O)O)O)C3=CC=C(C=C3)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729