Huperzine B
PubChem CID: 5462442
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| Compound Synonyms | huperzine b, 103548-82-9, Fordimine, Lycodin-1(18H)-one, 8,15-didehydro-, 1gpn, CHEMBL245079, (1R,9R,10R)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,16-trien-5-one, DC3Z5425Y5, (-)-Huperzine B, (4aR,5R,10bR)-12-methyl-2,3,4,4a,5,6-hexahydro-1H-5,10b-prop[1]eno-1,7-phenanthrolin-8-ol, 195964-68-2, HupB, (1R,9R,10R)-16-methyl-6,14-diazatetracyclo(7.5.3.01,10.02,7)heptadeca-2(7),3,16-trien-5-one, Huperzine B (Standard), Huperzine B, (-)-, CHEBI:5770, SCHEMBL17272304, HY-N2043R, DTXSID30908464, HMS3886F20, HY-N2043, BDBM50199518, s9219, AKOS025312527, CCG-267025, DB03348, HUB, MS-23612, CS-0018533, NS00069504, C09866, 12-Methyl-2,3,4,4a,5,6-hexahydro-1H-5,10b-prop[1]eno-1,7-phenanthrolin-8-ol, (4aR,5R,10bR)-12-methyl-2,3,4,4a,5,6-hexahydro-1H-5,10b-prop[1]eno-1,7-phenanthrolin-8(7H)-one, (4aR,5R,10bR)-2,3,4,4a,5,6-Hexahydro-12-methyl-1H-5,10b-propeno-1,7-phenanthrolin-8(7H)-one, 1H-5,10b-Propeno-1,7-phenanthrolin-8(7H)-one, 2,3,4,4a,5,6-hexahydro-12-methyl-, (4aR,5R,10bR)-, 1H-5,10b-Propeno-1,7-phenanthrolin-8(7H)-one, 2,3,4,4a,5,6-hexahydro-12-methyl-, [4aR-(4aalpha,5alpha,10balpha)]-, Huperzine B, 1H-5,10b-Propeno-1,7-phenanthrolin-8(7H)-one, 2,3,4,4a,5,6-hexahydro-12-methyl-, (4aR,5R,10bR)-, Lycodin-1(18H)-one, 8,15-didehydro-, (-)-Huperzine B, (4aR,5R,10bR)-2,3,4,4a,5,6-Hexahydro-12-methyl-1H-5,10b-propeno-1,7-phenanthrolin-8(7H)-one, 1H-5,10b-Pr |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 41.1 |
| Hydrogen Bond Donor Count | 2.0 |
| 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]6CCCN6))))))ccc=O)[nH]6 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Phenanthrolines |
| Scaffold Graph Node Level | OC1CCC2C(CC3CCCC24NCCCC34)N1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 543.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P23795, P22303, P37136, Q9JKC1, P04058 |
| Iupac Name | (1R,9R,10R)-16-methyl-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 |
| Target Id | NPT204 |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H20N2O |
| Scaffold Graph Node Bond Level | O=c1ccc2c([nH]1)CC1C=CCC23NCCCC13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YYWGABLTRMRUIT-HWWQOWPSSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5625 |
| Logs | -2.706 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.196 |
| Synonyms | huperzine b |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC, CNC, c=O, c[nH]c |
| Compound Name | Huperzine B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 256.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.158 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 256.339 |
| 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 | -2.7529480105263158 |
| Inchi | InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16+/m0/s1 |
| Smiles | CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4 |
| Nring | 4.0 |
| 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:Source_db:cmaup_ingredients;npass_chem_all