(-)-Pinoresinol
PubChem CID: 12309636
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| Compound Synonyms | (-)-pinoresinol, 81446-29-9, CHEBI:67245, 4-[(3R,3aS,6R,6aS)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol, CHEMBL267963, (7beta,7'beta,8beta,8'beta)-3,3'-dimethoxy-7,9':7',9-diepoxylignane-4,4'-diol, 4,4'-(1R,3aS,4R,6aS)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diylbis(2-methoxyphenol), 4,4'-(1R,3aS,4R,6aS)-tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diylbis(2-methoxyphenol), (?)-Pinoresinol, 4-((3R,3aS,6R,6aS)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-3-yl)-2-methoxyphenol, 4-[(3R,3aS,6R,6aS)-6-(3-methoxy-4-oxidanyl-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxy-phenol, SCHEMBL15481159, GLXC-14834, BDBM50208826, AKOS040760637, FS-7642, DA-59411, HY-126067, C20455, Q27135716, 4-[(1S,3aR,4S,6aR)-4-(4-hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3C(C4CCCCC4)CCC23)CC1 |
| Np Classifier Class | Furofuranoid lignans |
| Deep Smiles | COcccccc6O))))[C@@H]OC[C@@H][C@H]5CO[C@H]5cccccc6)OC)))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | C1CCC(C2OCC3C2COC3C2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a., Q6P7A9, P23739 |
| Iupac Name | 4-[(3R,3aS,6R,6aS)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22O6 |
| Scaffold Graph Node Bond Level | c1ccc(C2OCC3C(c4ccccc4)OCC23)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HGXBRUKMWQGOIE-NSMLZSOPSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4 |
| Logs | -3.421 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.922 |
| Synonyms | (-)-pinoresinol |
| Esol Class | Soluble |
| Functional Groups | COC, cO, cOC |
| Compound Name | (-)-Pinoresinol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.5759564615384614 |
| Inchi | InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C=C4)O)OC)O |
| Nring | 4.0 |
| 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 Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Clematis Montana (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Coptis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Coptis Deltoidea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Coptis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Coptis Teeta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Daphne Feddei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Daphne Genkwa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Forsythia Viridissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Ipomoea Nil (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Ipomoea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Machilus Robusta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Persicaria Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Pulsatilla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Sambucus Williamsii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Scilla Scilloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Solanum Aculeatissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Solanum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Symplocos Setchuensis (Plant) Rel Props:Source_db:npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Tabebuia Avellanedae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Trichosanthes Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Urtica Dioica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 30. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all