Vladinol D
PubChem CID: 70698172
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| Compound Synonyms | Vladinol D, CHEBI:69543, (4-hydroxy-3-methoxyphenyl)-((3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl)methanone, (4-hydroxy-3-methoxyphenyl)-[(3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanone, Q27137883, 133084-47-6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(C1CCCCC1)C1CCC(C2CCCCC2)C1 |
| Np Classifier Class | Furanoid lignans, Neolignans |
| Deep Smiles | OC[C@@H][C@H]OC[C@@H]5C=O)cccccc6)OC)))O)))))))))cccccc6)OC)))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | OC(C1CCCCC1)C1COC(C2CCCCC2)C1 |
| Classyfire Subclass | Tetrahydrofuran lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 499.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4-hydroxy-3-methoxyphenyl)-[(3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanone |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22O7 |
| Scaffold Graph Node Bond Level | O=C(c1ccccc1)C1COC(c2ccccc2)C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RWAKIPFJHIOZAN-PJSUUKDQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.35 |
| Rotatable Bond Count | 6.0 |
| Synonyms | vladinol d |
| Esol Class | Soluble |
| Functional Groups | CO, COC, cC(C)=O, cO, cOC |
| Compound Name | Vladinol D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 374.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.0580006888888898 |
| Inchi | InChI=1S/C20H22O7/c1-25-17-7-11(3-5-15(17)22)19(24)14-10-27-20(13(14)9-21)12-4-6-16(23)18(8-12)26-2/h3-8,13-14,20-23H,9-10H2,1-2H3/t13-,14-,20+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2[C@H]([C@H](CO2)C(=O)C3=CC(=C(C=C3)O)OC)CO)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 Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/22368856