4-[2-Hydroxy-3-(4-hydroxyphenyl)propyl]benzene-1,3-diol
PubChem CID: 21722173
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| Compound Synonyms | SCHEMBL4690465 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCCC2CCCCC2)CC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | Occcccc6))CCCcccccc6O)))O))))))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | C1CCC(CCCC2CCCCC2)CC1 |
| Classyfire Subclass | Cinnamylphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 263.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[2-hydroxy-3-(4-hydroxyphenyl)propyl]benzene-1,3-diol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H16O4 |
| Scaffold Graph Node Bond Level | c1ccc(CCCc2ccccc2)cc1 |
| Inchi Key | HBFNWMJHTGIQRB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | propterol b, propterol-b |
| Esol Class | Soluble |
| Functional Groups | CO, cO |
| Compound Name | 4-[2-Hydroxy-3-(4-hydroxyphenyl)propyl]benzene-1,3-diol |
| Exact Mass | 260.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 260.279 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H16O4/c16-12-4-1-10(2-5-12)7-14(18)8-11-3-6-13(17)9-15(11)19/h1-6,9,14,16-19H,7-8H2 |
| Smiles | C1=CC(=CC=C1CC(CC2=C(C=C(C=C2)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
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