Huperzinine
PubChem CID: 195296
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| Compound Synonyms | Huperzinine, 119188-49-7, (1R,9R,13R)-1-(dimethylamino)-13-ethenyl-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one, 5,9-Methanocycloocta(b)pyridin-2(1H)-one, 5-(dimethylamino)-11-ethenyl-5,6,9,10-tetrahydro-7-methyl-, (5R-(5alpha,9beta,11R*))-, (1R,9R,13R)-1-(dimethylamino)-13-ethenyl-11-methyl-6-azatricyclo(7.3.1.02,7)trideca-2(7),3,10-trien-5-one, CHEMBL470349, DTXSID90922883, 5-(Dimethylamino)-11-ethenyl-7-methyl-5,6,9,10-tetrahydro-5,9-methanocycloocta[b]pyridin-2-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 32.299 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C3CCCC(C3)CC2C1 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | C=C[C@@H][C@H]C=CC[C@]6NC)C))ccC8)[nH]c=O)cc6))))))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | OC1CCC2C3CCCC(C3)CC2N1 |
| Classyfire Subclass | Quinolones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 568.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,9R,13R)-1-(dimethylamino)-13-ethenyl-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H22N2O |
| Scaffold Graph Node Bond Level | O=c1ccc2c([nH]1)CC1C=CCC2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GDGWMBXSNPMXBY-OGHNNQOOSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4705882352941176 |
| Rotatable Bond Count | 2.0 |
| Synonyms | huperzinine |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC(C)=CC, CN(C)C, c=O, c[nH]c |
| Compound Name | Huperzinine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 270.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.173 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 270.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.0868311999999998 |
| Inchi | InChI=1S/C17H22N2O/c1-5-13-12-8-11(2)10-17(13,19(3)4)14-6-7-16(20)18-15(14)9-12/h5-8,12-13H,1,9-10H2,2-4H3,(H,18,20)/t12-,13+,17+/m0/s1 |
| Smiles | CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@@](C1)([C@@H]2C=C)N(C)C |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Huperzia Serrata (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Lycopodium Casuarinoides (Plant) Rel Props:Source_db:npass_chem_all