4H-Dibenzo(de,g)quinoline-1,10-diol, 5,6,6a,7-tetrahydro-2-methoxy-6-methyl-11-(4-(((1S)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-, (6aR)-
PubChem CID: 156697
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| Compound Synonyms | 76372-24-2, Kalashine, 4H-Dibenzo(de,g)quinoline-1,10-diol, 5,6,6a,7-tetrahydro-2-methoxy-6-methyl-11-(4-(((1S)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-, (6aR)-, DTXSID70997756, 11-{4-[(6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}-2-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,10-diol |
|---|---|
| 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 | C1CCC2C(C1)CCCC2CC1CCC(CC2CCCC3CC4CCCC5CCCC(C54)C23)CC1 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COcccccc6OC))))CCN[C@H]6Ccccccc6))OccO)cccc6-ccO)cOC))ccc6[C@@H]C%10)NC)CC6)))))))))))))))))))))))C |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CCNC2CC1CCC(OC2CCCC3CC4NCCC5CCCC(C54)C32)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 979.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6aR)-11-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-2-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,10-diol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 6.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H40N2O6 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCNC2Cc1ccc(Oc2cccc3c2-c2cccc4c2C(C3)NCC4)cc1 |
| Inchi Key | FLWXJOMSSUAZEP-WUFINQPMSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | kalashine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cO, cOC, cOc |
| Compound Name | 4H-Dibenzo(de,g)quinoline-1,10-diol, 5,6,6a,7-tetrahydro-2-methoxy-6-methyl-11-(4-(((1S)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-, (6aR)- |
| Exact Mass | 608.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.289 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 608.7 |
| 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/C37H40N2O6/c1-38-14-12-22-18-30(42-3)31(43-4)20-26(22)27(38)16-21-6-9-25(10-7-21)45-37-29(40)11-8-23-17-28-33-24(13-15-39(28)2)19-32(44-5)36(41)35(33)34(23)37/h6-11,18-20,27-28,40-41H,12-17H2,1-5H3/t27-,28+/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C3=C2[C@H]1CC4=C3C(=C(C=C4)O)OC5=CC=C(C=C5)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)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 Berberis Aristata (Plant) Rel Props:Reference:ISBN:9788190648912 - 2. Outgoing r'ship
FOUND_INto/from Berberis Orthobotrys (Plant) Rel Props:Reference:ISBN:9788185042114