Isoliensinine
PubChem CID: 5274591
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| Compound Synonyms | Isoliensinine, 6817-41-0, (1R)-1-[[4-hydroxy-3-[[(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol, (1R)-1-[(4-HYDROXY-3-{[(1R)-6-METHOXY-1-[(4-METHOXYPHENYL)METHYL]-2-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-7-YL]OXY}PHENYL)METHYL]-6-METHOXY-2-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-7-OL, MFCD11042260, CHEMBL502370, SCHEMBL12807696, DTXSID60218346, CHEBI:185701, HY-N0770, s9247, AKOS015902511, CCG-270232, 7-Isoquinolinol, 1,2,3,4-tetrahydro-1-((4-hydroxy-3-((1,2,3,4-tetrahydro-6-methoxy-1-((4-methoxyphenyl)methyl)-2-methyl-7-isoquinolinyl)oxy)phenyl)methyl)-6-methoxy-2-methyl-, (R-(R*,R*))-, AC-34956, DA-54426, CS-0009795, AP-135/40763442, (R)-1-(4-Hydroxy-3-(((R)-6-methoxy-1-(4-methoxybenzyl)-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)oxy)benzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol, 7-Isoquinolinol, 1,2,3,4-tetrahydro-1-[[4-hydroxy-3-[[(1R)-1,2,3,4-tetrahydro-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-7-isoquinolinyl]oxy]phenyl]methyl]-6-methoxy-2-methyl-, (1R)- |
|---|---|
| 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 | C1CCC(CC2CCCC3CCC(CC4CCCC(CC5CCCC6CCCCC65)C4)CC32)CC1 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COcccccc6))C[C@H]NC)CCcc6ccOcccccc6O))))C[C@H]NC)CCcc6ccO)cc6)OC))))))))))))))))cc6)OC |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | C1CCC(CC2NCCC3CCC(OC4CCCC(CC5NCCC6CCCCC65)C4)CC32)CC1 |
| 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 |
| Iupac Name | (1R)-1-[[4-hydroxy-3-[[(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H42N2O6 |
| Scaffold Graph Node Bond Level | c1ccc(CC2NCCc3ccc(Oc4cccc(CC5NCCc6ccccc65)c4)cc32)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AJPXZTKPPINUKN-FIRIVFDPSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.3513513513513513 |
| Logs | -3.494 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.068 |
| Synonyms | isoliensinine, liensinine, iso |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cO, cOC, cOc |
| Compound Name | Isoliensinine |
| 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 | -7.459222066666669 |
| Inchi | InChI=1S/C37H42N2O6/c1-38-15-13-26-20-36(44-5)37(22-29(26)30(38)16-23-6-9-27(42-3)10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(43-4)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)OC)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)O)O)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 Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all