4-[2-(3-Hydroxyphenyl)ethyl]-2,6-dimethoxyphenol
PubChem CID: 86150014
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| Compound Synonyms | CHEMBL5266521, SCHEMBL18563067, 4-[2-(3-HYDROXYPHENYL)ETHYL]-2,6-DIMETHOXYPHENOL |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Np Classifier Class | Monomeric stilbenes |
| Deep Smiles | COcccCCcccccc6)O))))))))ccc6O))OC |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Stilbenes |
| Scaffold Graph Node Level | C1CCC(CCC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 270.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[2-(3-hydroxyphenyl)ethyl]-2,6-dimethoxyphenol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H18O4 |
| Scaffold Graph Node Bond Level | c1ccc(CCc2ccccc2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HJFGFCYQHBUEMB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.25 |
| Logs | -3.742 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.189 |
| Synonyms | aloifol i |
| Esol Class | Soluble |
| Functional Groups | cO, cOC |
| Compound Name | 4-[2-(3-Hydroxyphenyl)ethyl]-2,6-dimethoxyphenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 274.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 274.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.7778592 |
| Inchi | InChI=1S/C16H18O4/c1-19-14-9-12(10-15(20-2)16(14)18)7-6-11-4-3-5-13(17)8-11/h3-5,8-10,17-18H,6-7H2,1-2H3 |
| Smiles | COC1=CC(=CC(=C1O)OC)CCC2=CC(=CC=C2)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Stilbenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cymbidium Aloifolium (Plant) Rel Props:Reference:ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Cyperus Pilosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lebeckia Plukenetiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Physocarpus Intermedius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Saraca Asoca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Securigera Securidaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all