Termilignan
PubChem CID: 466076
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| Compound Synonyms | Termilignan, 2-[3-[(4-hydroxyphenyl)methyl]-2-methylidenebut-3-enyl]-5-methoxyphenol, 2-(3-((4-hydroxyphenyl)methyl)-2-methylidenebut-3-enyl)-5-methoxyphenol, CHEMBL444201, 2-(3-((4-Hydroxyphenyl)methyl)-2-methylenebut-3-enyl)-5-methoxyphenol, 2-[3-[(4-hydroxyphenyl)methyl]-2-methylene-but-3-enyl]-5-methoxy-phenol, 192220-05-6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCCCC1)C(C)CC1CCCCC1 |
| Deep Smiles | COcccccc6)O))CC=C)C=C)Ccccccc6))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | CC(CC1CCCCC1)C(C)CC1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 382.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[3-[(4-hydroxyphenyl)methyl]-2-methylidenebut-3-enyl]-5-methoxyphenol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H20O3 |
| Scaffold Graph Node Bond Level | C=C(Cc1ccccc1)C(=C)Cc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JFMRBOFPBJLBBF-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1578947368421052 |
| Logs | -3.547 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.271 |
| Synonyms | termilignan |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C(=C)C, cO, cOC |
| Compound Name | Termilignan |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 296.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 296.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.131205563636363 |
| Inchi | InChI=1S/C19H20O3/c1-13(10-15-4-7-17(20)8-5-15)14(2)11-16-6-9-18(22-3)12-19(16)21/h4-9,12,20-21H,1-2,10-11H2,3H3 |
| Smiles | COC1=CC(=C(C=C1)CC(=C)C(=C)CC2=CC=C(C=C2)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
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FOUND_INto/from Hippophae Fructus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Terminalia Alata (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Terminalia Arjuna (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Terminalia Bellerica (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Terminalia Bellirica (Plant) Rel Props:Reference:ISBN:9788190648912; ISBN:9788190648943 - 6. Outgoing r'ship
FOUND_INto/from Terminalia Bialata (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Terminalia Brachystemma (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Terminalia Calamansanay (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Terminalia Catappa (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Terminalia Citrina (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Terminalia Coriacea (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Terminalia Crenulata (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Terminalia Elliptica (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Terminalia Macroptera (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Terminalia Myriocarpa (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Terminalia Pallida (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Terminalia Paniculata (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Terminalia Procera (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Terminalia Tomentosa (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Terminalia Travancorensis (Plant) Rel Props:Reference: