N-Methylhuperzine B
PubChem CID: 5489404
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| Compound Synonyms | N-Methylhuperzine B, 110037-64-4, Lycodin-1(18H)-one, 8,15-didehydro-17-methyl-, CHEMBL3806307, DTXSID10911451, 1,12-Dimethyl-2,3,4,4a,5,6-hexahydro-1H-5,10b-prop[1]eno-1,7-phenanthrolin-8-ol, (1R,9R,10R)-14,16-dimethyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,16-trien-5-one |
|---|---|
| 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 | CC1CCC2C(C1)CC1CCCC23CCCCC13 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | CC=C[C@H]Ccc[C@@]C8)[C@@H]6CCCN6C)))))))ccc=O)[nH]6 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Phenanthrolines |
| Scaffold Graph Node Level | OC1CCC2C(CC3CCCC24NCCCC34)N1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 572.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,9R,10R)-14,16-dimethyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,16-trien-5-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H22N2O |
| Scaffold Graph Node Bond Level | O=c1ccc2c([nH]1)CC1C=CCC23NCCCC13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JCINWKNLTDEYIA-OGHNNQOOSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5882352941176471 |
| Rotatable Bond Count | 0.0 |
| Synonyms | n-methylhuperzine b |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC, CN(C)C, c=O, c[nH]c |
| Compound Name | N-Methylhuperzine B |
| Prediction Hob Swissadme | 0.0 |
| 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 | -3.1243312 |
| Inchi | InChI=1S/C17H22N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h5-6,8,12-13H,3-4,7,9-10H2,1-2H3,(H,18,20)/t12-,13+,17+/m0/s1 |
| Smiles | CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| 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:Source_db:cmaup_ingredients;npass_chem_all