Nobilin D
PubChem CID: 16104870
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| Compound Synonyms | nobilin D, 4-[1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-2,6-dimethoxyphenol, 4-(1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl)-2,6-dimethoxyphenol, CHEMBL219065, 924895-48-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 88.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Np Classifier Class | Minor lignans |
| Deep Smiles | COcccccc6O))))CCcccOC))ccc6)OC)))O)))))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Stilbenes |
| Scaffold Graph Node Level | C1CCC(CCC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 338.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-2,6-dimethoxyphenol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H20O6 |
| Scaffold Graph Node Bond Level | c1ccc(CCc2ccccc2)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SCNNIVKGPABBOM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2941176470588235 |
| Logs | -3.216 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.256 |
| Synonyms | nobilin d |
| Esol Class | Soluble |
| Functional Groups | CO, cO, cOC |
| Compound Name | Nobilin D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 320.3 |
| 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 |
| Esol | -3.2211011565217396 |
| Inchi | InChI=1S/C17H20O6/c1-21-14-7-10(4-5-12(14)18)6-13(19)11-8-15(22-2)17(20)16(9-11)23-3/h4-5,7-9,13,18-20H,6H2,1-3H3 |
| Smiles | COC1=CC(=CC(=C1O)OC)C(CC2=CC(=C(C=C2)O)OC)O |
| Nring | 2.0 |
| 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 Dendrobium Nobile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all