Huperzine C
| Internal ID | c85a5211-6890-49f2-9355-87e69cb4cdb9 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives |
| IUPAC Name | (1R,9R,13R)-1-amino-13-ethenyl-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10-11H,1,7-8,16H2,2H3,(H,17,18)/t10-,11+,15+/m0/s1 |
| InChI Key | IZGRHSRWTILCID-FIXISWKDSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C15H18N2O |
| Molecular Weight | 242.32 g/mol |
| Exact Mass | 242.141913202 g/mol |
| Topological Polar Surface Area (TPSA) | 55.10 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 1.85 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 163089-71-2 |
| (1R,9R,13R)-1-amino-13-ethenyl-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one |
| (1R,9R,13R)-1-amino-13-ethenyl-11-methyl-6-azatricyclo(7.3.1.02,7)trideca-2(7),3,10-trien-5-one |
| RefChem:1086733 |
| 147416-32-8 |
| (5R,9R,11R)-5-Amino-7-methyl-11-vinyl-5,6,9,10-tetrahydro-5,9-methanocycloocta[b]pyridin-2(1H)-one |
| Hupc protein |
| hupC protein, Bacteria |
| CHEMBL2409142 |
| SCHEMBL17278937 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | - | 0.7451 | 74.51% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.3775 | 37.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9416 | 94.16% |
| OATP1B3 inhibitior | + | 0.9438 | 94.38% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6542 | 65.42% |
| P-glycoprotein inhibitior | - | 0.9463 | 94.63% |
| P-glycoprotein substrate | - | 0.7108 | 71.08% |
| CYP3A4 substrate | + | 0.5440 | 54.40% |
| CYP2C9 substrate | - | 0.5991 | 59.91% |
| CYP2D6 substrate | - | 0.8163 | 81.63% |
| CYP3A4 inhibition | - | 0.7084 | 70.84% |
| CYP2C9 inhibition | + | 0.5691 | 56.91% |
| CYP2C19 inhibition | + | 0.5199 | 51.99% |
| CYP2D6 inhibition | - | 0.7991 | 79.91% |
| CYP1A2 inhibition | + | 0.5694 | 56.94% |
| CYP2C8 inhibition | - | 0.7535 | 75.35% |
| CYP inhibitory promiscuity | + | 0.8415 | 84.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5518 | 55.18% |
| Eye corrosion | - | 0.9822 | 98.22% |
| Eye irritation | - | 0.9839 | 98.39% |
| Skin irritation | - | 0.7830 | 78.30% |
| Skin corrosion | - | 0.9334 | 93.34% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5590 | 55.90% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8159 | 81.59% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7237 | 72.37% |
| Acute Oral Toxicity (c) | III | 0.3344 | 33.44% |
| Estrogen receptor binding | - | 0.6169 | 61.69% |
| Androgen receptor binding | - | 0.6484 | 64.84% |
| Thyroid receptor binding | + | 0.6570 | 65.70% |
| Glucocorticoid receptor binding | + | 0.6816 | 68.16% |
| Aromatase binding | - | 0.6058 | 60.58% |
| PPAR gamma | + | 0.7061 | 70.61% |
| Honey bee toxicity | - | 0.8227 | 82.27% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9026 | 90.26% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL220 | P22303 | Acetylcholinesterase |
489 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.60% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.75% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.26% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.25% | 91.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 91.81% | 85.30% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.40% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.23% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.00% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.25% | 98.95% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.46% | 86.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.14% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.04% | 94.80% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 10198698 |
| LOTUS | LTS0125496 |
| wikiData | Q105123201 |