Myrislignan
PubChem CID: 21636106
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| Compound Synonyms | Myrislignan, 171485-39-5, (aR)-alpha-[(1S)-1-[2,6-Dimethoxy-4-(2-propen-1-yl)phenoxy]ethyl]-4-hydroxy-3-methoxybenzenemethanol, CHEMBL4085435, 4-((1R,2S)-2-(4-Allyl-2,6-dimethoxyphenoxy)-1-hydroxypropyl)-2-methoxyphenol, 52190-21-3, MFCD13195532, (-)-(1R,2S)-Myrislignan, DTXSID30333494, 4-[(1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-2-methoxyphenol, CHEBI:228889, HY-N0608, BDBM50242967, s3261, AKOS015909818, AC-34668, AS-77374, DA-65736, CS-0009608, 4-[(1R,2S)-2-[2,6-DIMETHOXY-4-(PROP-2-EN-1-YL)PHENOXY]-1-HYDROXYPROPYL]-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(CCCC2CCCCC2)CC1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | C=CCcccOC))ccc6)OC)))O[C@H][C@@H]cccccc6)OC)))O)))))O))C |
| Heavy Atom Count | 27.0 |
| Scaffold Graph Node Level | C1CCC(CCOC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 430.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P62575 |
| Iupac Name | 4-[(1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H26O6 |
| Scaffold Graph Node Bond Level | c1ccc(CCOc2ccccc2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ULZFTGWWPHYLGI-RBZFPXEDSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.444 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.979 |
| Synonyms | myrislignan [erythro-(1r,2s)-2-(4-allyl-2,6-dimethoxyphenoxyl)-1-(4-hydroxy-3-methoxyphenyl)-propan-1-ol] |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CO, cO, cOC |
| Compound Name | Myrislignan |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 374.4 |
| 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 | -4.290373488888888 |
| Inchi | InChI=1S/C21H26O6/c1-6-7-14-10-18(25-4)21(19(11-14)26-5)27-13(2)20(23)15-8-9-16(22)17(12-15)24-3/h6,8-13,20,22-23H,1,7H2,2-5H3/t13-,20-/m0/s1 |
| Smiles | C[C@@H]([C@@H](C1=CC(=C(C=C1)O)OC)O)OC2=C(C=C(C=C2OC)CC=C)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 Catalpa Bignonioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cephalonoplos Segetum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Esenbeckia Nesiotica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Helipterum Tenellum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hyptis Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ipomoea Cristulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Lens Phaseoloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Lophozonia Menziesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Pancratium Trianthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Piper Pedicellosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Rhodotypos Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Xanthostemon Oppositifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all