Sampangine
PubChem CID: 387195
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Sampangine, 116664-93-8, F1EAG7D138, CHEBI:67606, UNII-F1EAG7D138, 1,6-Diaza-benzo(de)anthracen-7-one, 1,6-Diaza-benzo[de]anthracen-7-one, SAMPANGIN, NSC680736, 7H-naphtho[1,2,3-ij][2,7]naphthyridin-7-one, NSC 680736, NSC-680736, DTXSID3041118, BC-1-21, 10,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one, 7H-NAPHTHO(1,2,3-IJ)(2,7)NAPHTHYRIDIN-7-ONE, 7H-Naphtho[1,2,3,-ij][2,7]naphthyridin-7-one, 9CI, 10,16-diazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one, 7H-Naphtho(1,2,3,-ij)(2,7)naphthyridin-7-one, 9ci, sampan-gine, 10,16-diazatetracyclo(7.7.1.0^(2,7).0^(13,17))heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one, 10,16-diazatetracyclo(7.7.1.02,7.013,17)heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one, CHEMBL435201, SCHEMBL6230423, DTXCID1021118, BWQKHOMAOVUASZ-UHFFFAOYSA-N, BDBM50478733, HY-124261, Q6118076 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 42.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C2CCCC3CCCC1C32 |
| Np Classifier Class | Aporphine alkaloids |
| Deep Smiles | O=Ccccccc6-ccc%10nccc6ccn%10 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | 1-azaoxoaporphines |
| Description | Alkaloid from the stem bark of Cananga odorata (ylang ylang). |
| Scaffold Graph Node Level | OC1C2CCCCC2C2NCCC3CCNC1C32 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P05107 |
| Iupac Name | 10,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one |
| Prediction Hob | 1.0 |
| Class | 1-azaoxoaporphines |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.5 |
| Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H8N2O |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2-c2nccc3ccnc1c23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BWQKHOMAOVUASZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -4.323 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 2.378 |
| Synonyms | 1,6-Diaza-benzo(de)anthracen-7-one, 1,6-Diaza-benzo[de]anthracen-7-one, 7H-Naphtho[1,2,3,-ij][2,7]naphthyridin-7-one, 9CI, 7H-Naphtho[1,2,3,-ij][2,7]naphthyridin-7-one, 9ci, Sampangine, sampangine |
| Substituent Name | 1-azaoxoaporphine, Benzoquinoline, Quinoline, Naphthyridine, Naphthalene, Aryl ketone, Benzenoid, Pyridine, Heteroaromatic compound, Ketone, Azacycle, Organoheterocyclic compound, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | cC(c)=O, cnc |
| Compound Name | Sampangine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 232.064 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.064 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 232.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.5378781777777775 |
| Inchi | InChI=1S/C15H8N2O/c18-15-11-4-2-1-3-10(11)13-12-9(5-7-16-13)6-8-17-14(12)15/h1-8H |
| Smiles | C1=CC=C2C(=C1)C3=NC=CC4=C3C(=NC=C4)C2=O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 1-azaoxoaporphines |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cananga Odorata (Plant) Rel Props:Reference:ISBN:9788185042114