Magnolol
PubChem CID: 72300
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| Compound Synonyms | Magnolol, 528-43-8, 5,5'-Diallyl-[1,1'-biphenyl]-2,2'-diol, 5,5'-Diallyl-2,2'-biphenyldiol, 2,2'-Bichavicol, 5,5'-Diallyl-2,2'-dihydroxybiphenyl, Dehydrodichavicol, 2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol, NSC 293099, 4-allyl-2-(5-allyl-2-hydroxy-phenyl)phenol, UNII-001E35HGVF, MFCD00016658, 001E35HGVF, HSDB 7686, 5,5'-Diallylbiphenyl-2,2'-diol, MAGNOLOL [HSDB], MAGNOLOL [MI], NSC-293099, 2-[2-hydroxy-5-(prop-2-en-1-yl)phenyl]-4-(prop-2-en-1-yl)phenol, MLS001048917, CHEBI:6643, DTXSID0044076, FEMA NO. 4559, 5,5'-di(prop-2-en-1-yl)biphenyl-2,2'-diol, (1,1'-Biphenyl)-2,2'-diol, 5,5'-di-2-propenyl-, [1,1'-Biphenyl]-2,2'-diol, 5,5'-di-2-propenyl-, SMR000387108, 2,2'-DIHYDROXY-5,5'-DIALLYLBIPHENYL, [1,1'-Biphenyl]-2,2'-diol, 5,5'-di-2-propen-1-yl-, 5,5'-DI-2-PROPEN-1-YL-(1,1'-BIPHENYL)-2,2'-DIOL, 2'-Bichavicol, 5,5'-Diallyl-(1,1'-biphenyl)-2,2'-diol, SR-01000758206, (1,1'-Biphenyl)-2,2'-diol, 5,5'-di-2-propenyl-, [1,1'-Biphenyl]-2,2'-diol, 5,5'-di-2-propenyl-, (1,1'-Biphenyl)-2,2'-diol, 5,5'-di-2-propen-1-yl-, Magnolol,(S), 5,5'-Di-2-propen-1-yl-[1,1'-biphenyl]-2,2'-diol, 2,2'-Bichavicol, 5,5'-Diallyl-2,2'-biphenyldiol, Magnolol, NSC 293099, 2,2'-Bichavicol, Magnolol (Standard), 5,5'-Diallylbiphenyl-2,2'-diol-1,4-diazabicyclo(2.2.2)octane (2/1), 5,5'-Diallylbiphenyl-2,2'-diol-1,4-diazabicyclo[2.2.2]octane (2/1), MAGNOLOL [INCI], 2,2' BICHAVICOL, UPCMLD-DP037, cid_72300, SCHEMBL132477, REGID_for_CID_72300, CHEMBL180920, DTXCID8024076, UPCMLD-DP037:001, BDBM78304, HY-N0163R, 5,5'-DI-2-PROPENYL-, HMS2269N09, HMS3651O18, BCP28276, HY-N0163, AC-931, BBL027818, NSC293099, s2321, STK801955, 2,2'-Biphenyldiol, 5,5'-diallyl-, AKOS005266409, CCG-208588, CS-5021, DS-1284, FM09710, SMP2_000086, Magnolol, >=95% (HPLC), from plant, NCGC00161609-01, NCGC00161609-02, SY016075, D3971, NS00018055, SW219728-1, 2,2' BIPHENYLDIOL, 5,5'-DIALLYL-, EN300-7368364, 5,5'-Di-2-propenyl-[1,1'-biphenyl]-2,2'-diol, Q6732002, SR-01000758206-3, SR-01000758206-4, BRD-K26168087-001-01-4, BRD-K26168087-001-09-7, Magnolol, European Pharmacopoeia (EP) Reference Standard, Z1741977128, 2-(2-oxidanyl-5-prop-2-enyl-phenyl)-4-prop-2-enyl-phenol, 5,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-2,2'-diol, 5,5 inverted exclamation mark -Diallyl-2,2 inverted exclamation mark -biphenyldiol, 610-903-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCCCC2)CC1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | C=CCcccccc6)cccCC=C)))ccc6O))))))))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCC(C2CCCCC2)CC1 |
| Classyfire Subclass | Biphenyls and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 293.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | B2RXH2, P10636, P51450, P00352, Q962Y6, Q194T2, P02791, Q03164, P15428, Q6W5P4, P10253, Q96KQ7, O15296, P87108, P47870, Q9GZV3, P84022, O75496, Q99700, P43220, Q77YF9, O42275, P81908, P34972, Q9Y2T6, P21554, Q9NUW8, Q13148, Q8WZA2, Q03431, n.a., P48039, P49286, P0DTD1 |
| Iupac Name | 2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT48, NPT51, NPT94, NPT151, NPT1416, NPT60, NPT1287, NPT232 |
| Xlogp | 5.0 |
| Superclass | Benzenoids |
| Subclass | Biphenyls and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H18O2 |
| Scaffold Graph Node Bond Level | c1ccc(-c2ccccc2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VVOAZFWZEDHOOU-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1111111111111111 |
| Logs | -4.421 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.842 |
| Synonyms | 5,5'-Diallyl-2,2'-dihydroxybiphenyl, magnolol |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, cO |
| Compound Name | Magnolol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 266.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 266.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.7427079999999995 |
| Inchi | InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2 |
| Smiles | C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Biphenyls and derivatives |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Flabellata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Baccharis Truncata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Benincasa Hispida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Centaurea Benedicta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Chloranthus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Chuquiraga Erinacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Cuphea Hyssopifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Epimedium Koreanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Eria Rigida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Euphorbia Palustris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Euphorbia Pithyusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Farfugium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Fouquieria Diguetii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Fritillaria Hupehensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/1352438 - 17. Outgoing r'ship
FOUND_INto/from Gynoxys Verrucosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Holarrhena Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Illicium Difengpi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Lathyrus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Magnolia Biondii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Magnolia Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Magnolia Liliflora (Plant) Rel Props:Source_db:npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Magnolia Liliiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Magnolia Obovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Magnolia Rostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Melilotus Officinalis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/1352438 - 30. Outgoing r'ship
FOUND_INto/from Melissa Officinalis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/1352438 - 31. Outgoing r'ship
FOUND_INto/from Ononis Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Pedicularis Rex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Pinus Edulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Posidonia Oceanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Pterocarpus Erinaceus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Pyrus Bourgaeana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Rheum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Salvia Broussonetii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Sandoricum Koetjape (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Sassafras Randainense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Sedum Sarmentosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Sorbus Torminalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 46. Outgoing r'ship
FOUND_INto/from Streblus Asper (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 47. Outgoing r'ship
FOUND_INto/from Suaeda Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 48. Outgoing r'ship
FOUND_INto/from Triunia Erythrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all