(-)-Litcubine
PubChem CID: 85243417
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| Compound Synonyms | Litcubine, (-)-Litcubine, 172924-22-0, CHEBI:169824, DTXSID201317638, 3,10-dimethoxy-7-methyl-5,6,12,12a-tetrahydroindolo[2,1-a]isoquinolin-7-ium-2,9-diol |
|---|---|
| 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)CC1C3CCCCC3CCC21 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccCC[N+]Cc6cc%10O))))Ccc5cccc6)OC)))O)))))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Tetrahydroisoquinolines |
| Scaffold Graph Node Level | C1CCC2C(C1)CCN1C3CCCCC3CC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,10-dimethoxy-7-methyl-5,6,12,12a-tetrahydroindolo[2,1-a]isoquinolin-7-ium-2,9-diol |
| Class | Tetrahydroisoquinolines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.7 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22NO4+ |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC[NH+]1c3ccccc3CC21 |
| Inchi Key | CWKRVCVOEADAEH-UHFFFAOYSA-O |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | litcubine |
| Esol Class | Soluble |
| Functional Groups | cO, cOC, c[N+](C)(C)C |
| Compound Name | (-)-Litcubine |
| Kingdom | Organic compounds |
| Exact Mass | 328.155 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 328.155 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 328.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H21NO4/c1-20-5-4-11-7-18(23-2)16(21)9-13(11)15(20)6-12-8-19(24-3)17(22)10-14(12)20/h7-10,15H,4-6H2,1-3H3,(H-,21,22)/p+1 |
| Smiles | C[N+]12CCC3=CC(=C(C=C3C1CC4=CC(=C(C=C24)O)OC)O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Tetrahydroisoquinolines |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.751559