4H-Dibenzo(de,g)quinolinium, 5,6,6a,7-tetrahydro-1,9-dihydroxy-2,10-dimethoxy-6,6-dimethyl-, chloride, (S)-
PubChem CID: 37833
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| Compound Synonyms | Laurifoline chloride, 37791-15-4, 4H-Dibenzo(de,g)quinolinium, 5,6,6a,7-tetrahydro-1,9-dihydroxy-2,10-dimethoxy-6,6-dimethyl-, chloride, (S)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC3CCCC2C31 |
| Np Classifier Class | Isoquinoline alkaloids, Aporphine alkaloids |
| Deep Smiles | COccc-ccO)cOC))ccc6CCc%10cc%14O)))))[N+]C)C)CC6.[Cl-] |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC3CCCC2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,9-diol, chloride |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24ClNO4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1[NH2+]CCc3cccc-2c31 |
| Inchi Key | XKKJKNSMTPBZJP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | laurifoline chloride |
| Esol Class | Moderately soluble |
| Functional Groups | C[N+](C)(C)C, [Cl-], cO, cOC |
| Compound Name | 4H-Dibenzo(de,g)quinolinium, 5,6,6a,7-tetrahydro-1,9-dihydroxy-2,10-dimethoxy-6,6-dimethyl-, chloride, (S)- |
| Exact Mass | 377.139 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 377.139 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 377.9 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H23NO4.ClH/c1-21(2)6-5-11-9-17(25-4)20(23)19-13-10-16(24-3)15(22)8-12(13)7-14(21)18(11)19, /h8-10,14H,5-7H2,1-4H3,(H-,22,23), 1H |
| Smiles | C[N+]1(CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)O)OC)C.[Cl-] |
| 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 Cocculus Laurifolius (Plant) Rel Props:Reference:ISBN:9788185042114