Eupolauridine
PubChem CID: 72486
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| Compound Synonyms | Eupolauridine, Canangine, Indeno(1,2,3-ij)(2,7)naphthyridine, 58786-39-3, 1,6-Diazafluoranthene, M3LXQ9G7MF, CHEBI:67605, EL Base 1, Indeno[1,2,3-ij][2,7]naphthyridine, DTXSID80974311, 2,8-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene, 2,8-DIAZATETRACYCLO(7.6.1.05,16.010,15)HEXADECA-1,3,5,7,9(16),10,12,14-OCTAENE, 2,8-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-1,3,5,7,9(16),10(15),11,13-octaene, Eupolauridin, 2,8-diazatetracyclo(7.6.1.05,16.010,15)hexadeca-1,3,5(16),6,8,10,12,14-octaene, 2,8-diazatetracyclo(7.6.1.0^(5,16).0^(10,15))hexadeca-1,3,5,7,9(16),10(15),11,13-octaene, UNII-M3LXQ9G7MF, CHEMBL477708, SCHEMBL3125284, DTXCID201401740, BDBM50202838, DB-225986, Q5851990 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 25.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)C1CCCC3CCCC2C31 |
| Np Classifier Class | Aporphine alkaloids |
| Deep Smiles | cccc-ccc-c5c9))nccc6ccn%10 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Diazanaphthalenes |
| Scaffold Graph Node Level | C1CCC2C(C1)C1NCCC3CCNC2C31 |
| Classyfire Subclass | Naphthyridines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 252.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P11387 |
| Iupac Name | 2,8-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H8N2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)-c1nccc3ccnc-2c13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KIVUUVOREYMMFE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0 |
| Logs | -3.599 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.642 |
| Synonyms | canangine, eupolauridine |
| Esol Class | Soluble |
| Functional Groups | cnc |
| Compound Name | Eupolauridine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.069 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 204.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.3771383999999998 |
| Inchi | InChI=1S/C14H8N2/c1-2-4-11-10(3-1)13-12-9(5-7-15-13)6-8-16-14(11)12/h1-8H |
| Smiles | C1=CC=C2C(=C1)C3=NC=CC4=C3C2=NC=C4 |
| Nring | 4.0 |
| 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 Cananga Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all