4-[hydroxy-[(3R,4R)-4-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenol
PubChem CID: 59728533
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| Compound Synonyms | SCHEMBL12427088 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC2CC2CCCCC2)CC1 |
| Np Classifier Class | Furanoid lignans |
| Deep Smiles | COcccccc6O))))C[C@H]COC[C@@H]5Ccccccc6)OC)))O)))))O)))))))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | C1CCC(CC2COCC2CC2CCCCC2)CC1 |
| Classyfire Subclass | Tetrahydrofuran lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 422.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[hydroxy-[(3R,4R)-4-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenol |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24O7 |
| Scaffold Graph Node Bond Level | c1ccc(CC2COCC2Cc2ccccc2)cc1 |
| Inchi Key | YHYNYYXJMLXPRQ-NILVNCKXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | liovil |
| Esol Class | Soluble |
| Functional Groups | CO, COC, cO, cOC |
| Compound Name | 4-[hydroxy-[(3R,4R)-4-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenol |
| Exact Mass | 376.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 376.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H24O7/c1-25-17-7-11(3-5-15(17)21)19(23)13-9-27-10-14(13)20(24)12-4-6-16(22)18(8-12)26-2/h3-8,13-14,19-24H,9-10H2,1-2H3/t13-,14-,19?,20?/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)C([C@H]2COC[C@@H]2C(C3=CC(=C(C=C3)O)OC)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Picea Abies (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729