Litcubinine
PubChem CID: 85190560
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| Compound Synonyms | Litcubinine, (-)-Litcubinine, CHEBI:175041, DTXSID001113694, 3-methoxy-7-methyl-5,6,12,12a-tetrahydroindolo[2,1-a]isoquinolin-7-ium-2,9,10-triol, 172924-24-2, Indolo[2,1-a]isoquinolinium, 5,6,12,12a-tetrahydro-2,9,10-trihydroxy-3-methoxy-7-methyl-, (7R,12aS)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C3CCCCC3CCC21 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccCC[N+]Cc6cc%10O))))Ccc5cccc6)O))O)))))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Tetrahydroisoquinolines |
| Scaffold Graph Node Level | C1CCC2C(C1)CCN1C3CCCCC3CC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methoxy-7-methyl-5,6,12,12a-tetrahydroindolo[2,1-a]isoquinolin-7-ium-2,9,10-triol |
| Class | Tetrahydroisoquinolines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.3 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H20NO4+ |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC[NH+]1c3ccccc3CC21 |
| Inchi Key | HVZWFRMKXRRMBK-UHFFFAOYSA-O |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | (-)-Litcubinine, litcubinine |
| Esol Class | Soluble |
| Functional Groups | cO, cOC, c[N+](C)(C)C |
| Compound Name | Litcubinine |
| Kingdom | Organic compounds |
| Exact Mass | 314.139 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 314.139 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 314.4 |
| 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/C18H19NO4/c1-19-4-3-10-7-18(23-2)17(22)8-12(10)14(19)5-11-6-15(20)16(21)9-13(11)19/h6-9,14H,3-5H2,1-2H3,(H2-,20,21,22)/p+1 |
| Smiles | C[N+]12CCC3=CC(=C(C=C3C1CC4=CC(=C(C=C24)O)O)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