(4R,6aS)-1,9,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,4-diol
PubChem CID: 21586606
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC3CCCC2C31 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COccc-ccOC))cO)ccc6[C@H]Cc%10cc%14OC))))))NC)C[C@@H]6O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC3CCCC2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4R,6aS)-1,9,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,4-diol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H23NO5 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1NCCc3cccc-2c31 |
| Inchi Key | JOCWWTNEHQHRAA-ZFWWWQNUSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | srilankine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, cO, cOC |
| Compound Name | (4R,6aS)-1,9,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,4-diol |
| Exact Mass | 357.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 357.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 357.4 |
| 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/C20H23NO5/c1-21-9-15(23)12-7-14(22)20(26-4)19-11-8-17(25-3)16(24-2)6-10(11)5-13(21)18(12)19/h6-8,13,15,22-23H,5,9H2,1-4H3/t13-,15-/m0/s1 |
| Smiles | CN1C[C@@H](C2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)O)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 Alseodaphne Semecarpifolia (Plant) Rel Props:Reference:ISBN:9788185042084