1,2-Benzenediol, 4-[hydroxy[1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-8-[(1,2,3,4-tetrahydro-6-methoxy-2-methyl-7-isoquinolinyl)oxy]-1-isoquinolinyl]methyl]-, [R-(R*,R*)]-
PubChem CID: 162901581
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| Compound Synonyms | DTXSID601098915, 1,2-Benzenediol, 4-[hydroxy[1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-8-[(1,2,3,4-tetrahydro-6-methoxy-2-methyl-7-isoquinolinyl)oxy]-1-isoquinolinyl]methyl]-, [R-(R*,R*)]-, 169626-12-4 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCCC(CC4CCC5CCCCC5C4)C32)CC1 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COcccCCN[C@H]c6cc%10O))OcccCNC)CCc6cc%10OC)))))))))))))))[C@@H]cccccc6)O))O)))))O)))C |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | C1CCC(CC2NCCC3CCCC(OC4CCC5CCNCC5C4)C32)CC1 |
| Classyfire Subclass | Benzylisoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 775.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(R)-hydroxy-[(1R)-7-hydroxy-6-methoxy-8-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzene-1,2-diol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H34N2O7 |
| Scaffold Graph Node Bond Level | c1ccc(CC2NCCc3cccc(Oc4ccc5c(c4)CNCC5)c32)cc1 |
| Inchi Key | AYINLWLMPMZNKE-KAYWLYCHSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | bargustanine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CO, cO, cOC, cOc |
| Compound Name | 1,2-Benzenediol, 4-[hydroxy[1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-8-[(1,2,3,4-tetrahydro-6-methoxy-2-methyl-7-isoquinolinyl)oxy]-1-isoquinolinyl]methyl]-, [R-(R*,R*)]- |
| Exact Mass | 522.237 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.237 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 522.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H34N2O7/c1-30-9-7-16-12-22(36-3)23(14-19(16)15-30)38-29-25-17(13-24(37-4)28(29)35)8-10-31(2)26(25)27(34)18-5-6-20(32)21(33)11-18/h5-6,11-14,26-27,32-35H,7-10,15H2,1-4H3/t26-,27-/m1/s1 |
| Smiles | CN1CCC2=CC(=C(C=C2C1)OC3=C4[C@@H](N(CCC4=CC(=C3O)OC)C)[C@@H](C5=CC(=C(C=C5)O)O)O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Berberis Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279