Thalirugidine
PubChem CID: 44584027
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| Compound Synonyms | thalirugidine, 64215-95-8, (1S)-1-[[4-[5-[[(1S)-5-hydroxy-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-5-ol, (1S)-1-((4-(5-(((1S)-5-hydroxy-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl)-2-methoxyphenoxy)phenyl)methyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-5-ol, CHEMBL504612, AKOS040763131 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 102.0 |
| 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)CCcc6ccOC))cc6O))OC)))))))))))))))))))C[C@@H]NC)CCcc6ccOC))cc6O))OC |
| Heavy Atom Count | 49.0 |
| 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 | 1020.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S)-1-[[4-[5-[[(1S)-5-hydroxy-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-5-ol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H46N2O8 |
| Scaffold Graph Node Bond Level | c1cc(CC2NCCc3ccccc32)cc(Oc2ccc(CC3NCCc4ccccc43)cc2)c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DITCAWDOTGUOAZ-CONSDPRKSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.3846153846153846 |
| Logs | -4.111 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.59 |
| Synonyms | thalirugidine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cO, cOC, cOc |
| Compound Name | Thalirugidine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 670.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 670.325 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 670.8 |
| 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 | -7.617027579591838 |
| Inchi | InChI=1S/C39H46N2O8/c1-40-16-14-26-28(21-34(45-4)38(47-6)36(26)42)30(40)18-23-8-11-25(12-9-23)49-33-20-24(10-13-32(33)44-3)19-31-29-22-35(46-5)39(48-7)37(43)27(29)15-17-41(31)2/h8-13,20-22,30-31,42-43H,14-19H2,1-7H3/t30-,31-/m0/s1 |
| Smiles | CN1CCC2=C(C(=C(C=C2[C@@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@H]5C6=CC(=C(C(=C6CCN5C)O)OC)OC)OC)OC)OC)O |
| 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 Coleonema Pulchellum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tamarix Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Thalictrum Foliolosum (Plant) Rel Props:Reference:ISBN:9788185042114