(3R,4R)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
PubChem CID: 10069677
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| Compound Synonyms | CHEMBL3578258 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CC2CCCCC2)C1CC1CCCCC1 |
| Np Classifier Class | Dibenzylbutyrolactone lignans |
| Deep Smiles | COcccC[C@H]COC=O)[C@@H]5Ccccccc6)OC)))O))))))))))))ccc6OC)))OC |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | OC1OCC(CC2CCCCC2)C1CC1CCCCC1 |
| Classyfire Subclass | Tetrahydrofuran lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 513.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4R)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H26O7 |
| Scaffold Graph Node Bond Level | O=C1OCC(Cc2ccccc2)C1Cc1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DRHBSAJKORZXET-JKSUJKDBSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4090909090909091 |
| Logs | -1.357 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.207 |
| Synonyms | traxillagenin |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O, cO, cOC |
| Compound Name | (3R,4R)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 402.4 |
| 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 | -4.356153496551724 |
| Inchi | InChI=1S/C22H26O7/c1-25-18-9-13(5-6-17(18)23)8-16-15(12-29-22(16)24)7-14-10-19(26-2)21(28-4)20(11-14)27-3/h5-6,9-11,15-16,23H,7-8,12H2,1-4H3/t15-,16+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O)OC |
| 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 Glycosmis Chlorosperma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Myrica Gale (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rosa Canina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Stachys Sylvatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Torreya Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Trachelospermum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Trachelospermum Axillare (Plant) Rel Props:Reference:ISBN:9788185042145 - 8. Outgoing r'ship
FOUND_INto/from Trachelospermum Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all