4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-, (S)-
PubChem CID: 158095
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| Compound Synonyms | 4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-, (S)-, 82444-06-2, N,O,O-trimethylsparsiflorine, CHEMBL455097, DTXSID70231743 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 30.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC3CCCC2C31 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COccccc-ccOC))cOC))ccc6[C@H]C%10)NC)CC6))))))))))c6 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC3CCCC2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 445.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H23NO3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1NCCc3cccc-2c31 |
| Inchi Key | RZERUPREKNWRRD-INIZCTEOSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | n,o,o-trimethylsparsiflorine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, cOC |
| Compound Name | 4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-, (S)- |
| Exact Mass | 325.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 325.168 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 325.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H23NO3/c1-21-8-7-13-10-17(23-3)20(24-4)19-15-11-14(22-2)6-5-12(15)9-16(21)18(13)19/h5-6,10-11,16H,7-9H2,1-4H3/t16-/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C=C(C=C4)OC)OC)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
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FOUND_INto/from Thalictrum Foliolosum (Plant) Rel Props:Reference:ISBN:9788185042114