(3R,4R)-4-(4-hydroxy-3-methoxybenzoyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
PubChem CID: 11440181
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| Compound Synonyms | CHEMBL4204857 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C(C)C2CCCCC2)C1CC1CCCCC1 |
| Np Classifier Class | Dibenzylbutyrolactone lignans |
| Deep Smiles | COcccccc6O))))C[C@H]C=O)OC[C@@H]5C=O)cccccc6)OC)))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | OC1OCC(C(O)C2CCCCC2)C1CC1CCCCC1 |
| Classyfire Subclass | Tetrahydrofuran lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4R)-4-(4-hydroxy-3-methoxybenzoyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O7 |
| Scaffold Graph Node Bond Level | O=C1OCC(C(=O)c2ccccc2)C1Cc1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VBBXDTGECAKSAY-KGLIPLIRSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3 |
| Logs | -3.413 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.411 |
| Synonyms | oxomatairesinol |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O, cC(C)=O, cO, cOC |
| Compound Name | (3R,4R)-4-(4-hydroxy-3-methoxybenzoyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 372.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.5873014888888894 |
| Inchi | InChI=1S/C20H20O7/c1-25-17-8-11(3-5-15(17)21)7-13-14(10-27-20(13)24)19(23)12-4-6-16(22)18(9-12)26-2/h3-6,8-9,13-14,21-22H,7,10H2,1-2H3/t13-,14+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C[C@@H]2[C@H](COC2=O)C(=O)C3=CC(=C(C=C3)O)OC)O |
| Nring | 3.0 |
| 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 Stellera Chamaejasme (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/22368856 - 2. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all