Daurisoline
PubChem CID: 51106
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Daurisoline, 70553-76-3, O(sup 7)-Demethyldauricine, D 610, (1R)-1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-hydroxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol, CHEMBL2216904, DTXSID40220841, (R-(R*,R*))-1,2,3,4-Tetrahydro-1-((4-hydroxy-3-(4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)phenyl)methyl)-6-methoxy-2-methyl-7-isoquinolinol, 7-Isoquinolinol, 1,2,3,4-tetrahydro-1-((4-hydroxy-3-(4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)phenyl)methyl)-6-methoxy-2-methyl-, (R-(R*,R*))-, (R,R)-Daurisoline, Daruisoline, (1R)-1-{[3-(4-{[(1R)-6,7-DIMETHOXY-2-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-1-YL]METHYL}PHENOXY)-4-HYDROXYPHENYL]METHYL}-6-METHOXY-2-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-7-OL, MFCD00221740, SCHEMBL24212114, DTXCID70143332, CHEBI:184038, HY-N0221, BDBM50403104, s9150, AKOS015897168, CCG-270233, CS-8095, FD65938, NCGC00482986-03, (R-(R*,R*))-1,2,3,4-tetrahydro-1-((4-hydroxy-3-(4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)phenyl)methyl)-6-methoxy-2-methyl-7-iso quinolinol, AC-34009, AS-77876, DA-72572 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC(CC2CCC(CC3CCCC4CCCCC43)CC2)CC(CC2CCCC3CCCCC32)C1 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COcccccc6OC))))CCN[C@@H]6Ccccccc6))Occcccc6O))))C[C@H]NC)CCcc6ccO)cc6)OC))))))))))))))))))))))C |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | C1CC(CC2NCCC3CCCCC32)CC(OC2CCC(CC3NCCC4CCCCC43)CC2)C1 |
| Classyfire Subclass | Benzylisoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 917.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | Q8WNY2, Q12809, Q28705, Q60409 |
| Iupac Name | (1R)-1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-hydroxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT98 |
| Xlogp | 6.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H42N2O6 |
| Scaffold Graph Node Bond Level | c1cc(CC2NCCc3ccccc32)cc(Oc2ccc(CC3NCCc4ccccc43)cc2)c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BURJAQFYNVMZDV-FIRIVFDPSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.3513513513513513 |
| Logs | -3.191 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.09 |
| Synonyms | daurisoline |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cO, cOC, cOc |
| Compound Name | Daurisoline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 610.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.4467228666666685 |
| Inchi | InChI=1S/C37H42N2O6/c1-38-15-13-26-20-36(43-4)37(44-5)22-29(26)30(38)16-23-6-9-27(10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(42-3)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31-/m1/s1 |
| Smiles | CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)O)O)OC)OC |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Pauciflorum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Echiochilon Pauciflorum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Gentiana Algida (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Gentiana Aquatica (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Gentiana Argentea (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Gentiana Arisanensis (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Gentiana Bavarica (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Gentiana Bellidifolia (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Gentiana Brachyphylla (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Gentiana Campestris (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Gentiana Carinata (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Gentiana Chirayita (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Gentiana Chirayta (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Gentiana Coronata (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Gentiana Crassicaulis (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Gentiana Dahurica (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Gentiana Depressa (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Gentiana Elwesii (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Gentiana Germanica (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Gentiana Humilis (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Gentiana Japonica (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Gentiana Kochiana (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Gentiana Kuroo (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Gentiana Kurroo (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Gentiana Lactea (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Gentiana Lutea (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Gentiana Macrophylla (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Gentiana Makinoi (Plant) Rel Props:Reference: - 29. Outgoing r'ship
FOUND_INto/from Gentiana Manshurica (Plant) Rel Props:Reference: - 30. Outgoing r'ship
FOUND_INto/from Gentiana Nivalis (Plant) Rel Props:Reference: - 31. Outgoing r'ship
FOUND_INto/from Gentiana Nubigena (Plant) Rel Props:Reference: - 32. Outgoing r'ship
FOUND_INto/from Gentiana Olgae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Gentiana Olivieri (Plant) Rel Props:Reference: - 34. Outgoing r'ship
FOUND_INto/from Gentiana Pedicellata (Plant) Rel Props:Reference: - 35. Outgoing r'ship
FOUND_INto/from Gentiana Prolata (Plant) Rel Props:Reference: - 36. Outgoing r'ship
FOUND_INto/from Gentiana Purpurea (Plant) Rel Props:Reference: - 37. Outgoing r'ship
FOUND_INto/from Gentiana Ramosa (Plant) Rel Props:Reference: - 38. Outgoing r'ship
FOUND_INto/from Gentiana Rigescens (Plant) Rel Props:Reference: - 39. Outgoing r'ship
FOUND_INto/from Gentiana Scabra (Plant) Rel Props:Reference: - 40. Outgoing r'ship
FOUND_INto/from Gentiana Sikkimensis (Plant) Rel Props:Reference: - 41. Outgoing r'ship
FOUND_INto/from Gentiana Siphonantha (Plant) Rel Props:Reference: - 42. Outgoing r'ship
FOUND_INto/from Gentiana Spicata (Plant) Rel Props:Reference: - 43. Outgoing r'ship
FOUND_INto/from Gentiana Squarrosa (Plant) Rel Props:Reference: - 44. Outgoing r'ship
FOUND_INto/from Gentiana Stracheyi (Plant) Rel Props:Reference: - 45. Outgoing r'ship
FOUND_INto/from Gentiana Straminea (Plant) Rel Props:Reference: - 46. Outgoing r'ship
FOUND_INto/from Gentiana Strictiflora (Plant) Rel Props:Reference: - 47. Outgoing r'ship
FOUND_INto/from Gentiana Thunbergii (Plant) Rel Props:Reference: - 48. Outgoing r'ship
FOUND_INto/from Gentiana Tibetica (Plant) Rel Props:Reference: - 49. Outgoing r'ship
FOUND_INto/from Gentiana Triflora (Plant) Rel Props:Reference: - 50. Outgoing r'ship
FOUND_INto/from Gentiana Turkestanorum (Plant) Rel Props:Reference: - 51. Outgoing r'ship
FOUND_INto/from Gentiana Urnula (Plant) Rel Props:Reference: - 52. Outgoing r'ship
FOUND_INto/from Gentiana Veitchiorum (Plant) Rel Props:Reference: - 53. Outgoing r'ship
FOUND_INto/from Heliotropium Olgae (Plant) Rel Props:Reference: - 54. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12466045 - 55. Outgoing r'ship
FOUND_INto/from Poeciloneuron Indicum (Plant) Rel Props:Reference: - 56. Outgoing r'ship
FOUND_INto/from Solanum Olgae (Plant) Rel Props:Reference: