Propinqualin
PubChem CID: 127040
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| Compound Synonyms | Propinqualin, 147511-60-2, (-)-Epiafzelechin-3-O-beta-D-allopyranoside, 2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, beta-D-Allopyranoside, 3,4-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-1-benzopyran-3-yl, (2R-cis)-, 2-((5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol, DTXSID10933133, 5,7-Dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl hexopyranoside |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CC3CCCCC3CC2C2CCCCC2)CC1 |
| Np Classifier Class | Flavan-3-ols |
| Deep Smiles | OCCOCOCCccO)cccc6OC%10cccccc6))O)))))))))O))))))))CCC6O))O))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 585.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H24O10 |
| Scaffold Graph Node Bond Level | c1ccc(C2Oc3ccccc3CC2OC2CCCCO2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XWMNERHJDTUVJN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.076 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.902 |
| Synonyms | propinqualin, propinqualin [(-)epiafzelechin-3-o-beta-d-alloside] |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)OC, cO, cOC |
| Compound Name | Propinqualin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 436.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.6816122129032265 |
| Inchi | InChI=1S/C21H24O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-6,15-28H,7-8H2 |
| Smiles | C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Drynaria Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Drynaria Propinqua (Plant) Rel Props:Reference:ISBN:9788185042145