Thaligrisine
PubChem CID: 10031670
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| Compound Synonyms | Thaligrisine, CHEMBL451734, (+)-(1R,1'S)-thaligrisine hydrochloride, CHEMBL1186148, BDBM50292548, (+)-(1R,1''S)-thaligrisine hydrochloride, (1S)-1-[[4-[5-[[(1R)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol |
|---|---|
| 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 | COcccccc6Occcccc6))C[C@@H]NC)CCcc6ccO)cc6)OC)))))))))))))))))))C[C@H]NC)CCcc6ccO)cc6)OC |
| 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 | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S)-1-[[4-[5-[[(1R)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H42N2O6 |
| Scaffold Graph Node Bond Level | c1cc(CC2NCCc3ccccc32)cc(Oc2ccc(CC3NCCc4ccccc43)cc2)c1 |
| Inchi Key | ZKGBUDJODLZAHS-IOWSJCHKSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | thaligrisine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cO, cOC, cOc |
| Compound Name | Thaligrisine |
| 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 |
| Inchi | InChI=1S/C37H42N2O6/c1-38-14-12-25-19-35(43-4)32(40)21-28(25)30(38)16-23-6-9-27(10-7-23)45-37-18-24(8-11-34(37)42-3)17-31-29-22-33(41)36(44-5)20-26(29)13-15-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31+/m0/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)OC)O)OC |
| 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 Thalictrum Minus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729