1-O-Methylpakistanine
PubChem CID: 181478
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| Compound Synonyms | 1-O-Methylpakistanine, O1-Methylpakistanine, 1MY76OWIFF, NSC 335647, 36418-13-0, UNII-1MY76OWIFF, NSC-335647, DTXSID40189944, (+)-1-O-METHYLPAKISTANINE, (6AR)-5,6,6A,7-TETRAHYDRO-1,2-DIMETHOXY-6-METHYL-9-(4-(((1S)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-1-ISOQUINOLINYL)METHYL)PHENOXY)-4H-DIBENZO(DE,G)QUINOLIN-10-OL, 4H-DIBENZO(DE,G)QUINOLIN-10-OL, 5,6,6A,7-TETRAHYDRO-1,2-DIMETHOXY-6-METHYL-9-(4-(((1S)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-1-ISOQUINOLINYL)METHYL)PHENOXY)-, (6AR)-, 4H-DIBENZO(DE,G)QUINOLIN-10-OL, 5,6,6A,7-TETRAHYDRO-1,2-DIMETHOXY-6-METHYL-9-(4-((1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-1-ISOQUINOLINYL)METHYL)PHENOXY)-, (R-(R*,S*))-, (6aR)-9-(4-(((1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl)phenoxy)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinolin-10-ol, (6aR)-9-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-ol, NSC335647, METHYLPAKISTANINE, 1-O-, DTXCID00112435 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCCC2CC1CCC(CC2CCC3C(C2)CC2CCCC4CCCC3C42)CC1 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COcccccc6OC))))CCN[C@H]6Ccccccc6))OcccC[C@H]NC)CCcc6c-c%10cc%14O))))cOC))cc6)OC))))))))))))))))))))))C |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CCNC2CC1CCC(OC2CCC3C(C2)CC2NCCC4CCCC3C42)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 994.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6aR)-9-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-ol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 6.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H42N2O6 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCNC2Cc1ccc(Oc2ccc3c(c2)CC2NCCc4cccc-3c42)cc1 |
| Inchi Key | XMPDJTPBQGEPGK-XZWHSSHBSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 1 - o - methyl pakistanine, 1-o-methylpakistanine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cO, cOC, cOc |
| Compound Name | 1-O-Methylpakistanine |
| Exact Mass | 622.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 622.7 |
| 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/C38H42N2O6/c1-39-13-11-23-17-33(42-3)34(43-4)21-27(23)29(39)15-22-7-9-26(10-8-22)46-32-19-25-16-30-36-24(12-14-40(30)2)18-35(44-5)38(45-6)37(36)28(25)20-31(32)41/h7-10,17-21,29-30,41H,11-16H2,1-6H3/t29-,30+/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC(=C(C=C43)O)OC5=CC=C(C=C5)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)OC)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