(6aS)-2,3,9,10-tetramethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1-ol
PubChem CID: 15286471
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 75.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC3CCCC2C31 |
| Np Classifier Class | Isoquinoline alkaloids, Aporphine alkaloids |
| Deep Smiles | COccc-ccO)cOC))ccc6[C@H]Cc%10cc%14OC))))))[N+][O-])C)CC6))))))OC |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC3CCCC2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 563.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6aS)-2,3,9,10-tetramethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H25NO6 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1[NH2+]CCc3cccc-2c31 |
| Inchi Key | OSXSNRJLKQQRJZ-XLEXHMCLSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | preocoteine n-oxide |
| Esol Class | Soluble |
| Functional Groups | C[N+](C)(C)[O-], cO, cOC |
| Compound Name | (6aS)-2,3,9,10-tetramethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1-ol |
| Exact Mass | 387.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 387.168 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 387.4 |
| 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/C21H25NO6/c1-22(24)7-6-12-17-14(22)8-11-9-15(25-2)16(26-3)10-13(11)18(17)19(23)21(28-5)20(12)27-4/h9-10,14,23H,6-8H2,1-5H3/t14-,22?/m0/s1 |
| Smiles | C[N+]1(CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)O)OC)OC)[O-] |
| 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 Thalictrum Minus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729