1-[Hydroxy(4-hydroxyphenyl)methyl]-6-methoxyisoquinolin-7-ol
PubChem CID: 637078
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| Compound Synonyms | Annocherine A, 1-[hydroxy(4-hydroxyphenyl)methyl]-6-methoxyisoquinolin-7-ol, 1(S)-hydroxy-p-hydroxybenzyl-6-methoxy-7-hydroxyisoquinoline, 1-[Hydroxy-(4-hydroxy-phenyl)-methyl]-6-methoxy-isoquinolin-7-ol, 1-isoquinolinemethanol, 7-hydroxy-alpha-(4-hydroxyphenyl)-6-methoxy-, (alphaS)-, InChI=1/C17H15NO4/c1-22-15-8-11-6-7-18-16(13(11)9-14(15)20)17(21)10-2-4-12(19)5-3-10/h2-9,17,19-21H,1H3/t17-/m0/s |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCCCC32)CC1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccccncc6cc%10O))))[C@H]cccccc6))O)))))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | C1CCC(CC2NCCC3CCCCC32)CC1 |
| Classyfire Subclass | Benzylisoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 359.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1-[(S)-hydroxy-(4-hydroxyphenyl)methyl]-6-methoxyisoquinolin-7-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H15NO4 |
| Scaffold Graph Node Bond Level | c1ccc(Cc2nccc3ccccc23)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XWZBLZPLPZOXQV-KRWDZBQOSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -3.929 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.172 |
| Synonyms | annocherine a |
| Esol Class | Soluble |
| Functional Groups | CO, cO, cOC, cnc |
| Compound Name | 1-[Hydroxy(4-hydroxyphenyl)methyl]-6-methoxyisoquinolin-7-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 297.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 297.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 297.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.415803818181818 |
| Inchi | InChI=1S/C17H15NO4/c1-22-15-8-11-6-7-18-16(13(11)9-14(15)20)17(21)10-2-4-12(19)5-3-10/h2-9,17,19-21H,1H3/t17-/m0/s1 |
| Smiles | COC1=C(C=C2C(=C1)C=CN=C2[C@H](C3=CC=C(C=C3)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Angustiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Annona Cherimola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Annona Cherimolia (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Artemisia Pectinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Baccharis Grandicapitulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Beesia Calthifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Boschniakia Rossica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Botrychium Ternatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Bursera Kerberi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Clerodendrum Trichotomum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Clinacanthus Nutans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Coffea Liberica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Crotalaria Stolzii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Curcuma Aeruginosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Delphinium Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Eucalyptus Albens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Euonymus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Euploca Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Gutierrezia Dracunculoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Hedysarum Gmelini (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Helenium Integrifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Juniperus Scopulorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Lasianthaea Podocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Lupinus Cosentinii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Melampodium Leucanthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Morella Pensylvanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Papaver Pseudocanescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Pellacalyx Axillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Phlomis Crinita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Piper Brachystachyum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Psidium Acutangulum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Renealmia Alpinia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Rhododendron Mucronulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Selinum Libanotis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Senecio Congestus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Sideritis Dasygnaphala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Stellaria Media (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Tephroseris Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Zephyranthes Flava (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all