Acanthene B
| Internal ID | 5c948be6-eebc-472d-85ba-41f270a664ec |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | (3S,4S,4aS,8aR)-4-isothiocyanato-8a-methyl-5-methylidene-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H23NS/c1-11(2)13-7-9-16(4)8-5-6-12(3)14(16)15(13)17-10-18/h13-15H,1,3,5-9H2,2,4H3/t13-,14+,15-,16+/m0/s1 |
| InChI Key | SHAQBLJCKSUCHA-XUWVNRHRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H23NS |
| Molecular Weight | 261.40 g/mol |
| Exact Mass | 261.15512091 g/mol |
| Topological Polar Surface Area (TPSA) | 44.50 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 4.81 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| CHEMBL509522 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9823 | 98.23% |
| Caco-2 | + | 0.6973 | 69.73% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.7019 | 70.19% |
| OATP2B1 inhibitior | - | 0.8508 | 85.08% |
| OATP1B1 inhibitior | + | 0.8859 | 88.59% |
| OATP1B3 inhibitior | + | 0.9191 | 91.91% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.9299 | 92.99% |
| P-glycoprotein inhibitior | - | 0.8272 | 82.72% |
| P-glycoprotein substrate | - | 0.8118 | 81.18% |
| CYP3A4 substrate | + | 0.5612 | 56.12% |
| CYP2C9 substrate | - | 0.7657 | 76.57% |
| CYP2D6 substrate | - | 0.7195 | 71.95% |
| CYP3A4 inhibition | - | 0.7352 | 73.52% |
| CYP2C9 inhibition | - | 0.7868 | 78.68% |
| CYP2C19 inhibition | - | 0.5875 | 58.75% |
| CYP2D6 inhibition | - | 0.8607 | 86.07% |
| CYP1A2 inhibition | - | 0.6646 | 66.46% |
| CYP2C8 inhibition | - | 0.5986 | 59.86% |
| CYP inhibitory promiscuity | + | 0.7610 | 76.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.5321 | 53.21% |
| Eye corrosion | - | 0.9386 | 93.86% |
| Eye irritation | - | 0.6771 | 67.71% |
| Skin irritation | - | 0.6588 | 65.88% |
| Skin corrosion | - | 0.8485 | 84.85% |
| Ames mutagenesis | - | 0.6477 | 64.77% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4737 | 47.37% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | + | 0.4869 | 48.69% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6476 | 64.76% |
| Acute Oral Toxicity (c) | III | 0.6049 | 60.49% |
| Estrogen receptor binding | - | 0.6842 | 68.42% |
| Androgen receptor binding | + | 0.5232 | 52.32% |
| Thyroid receptor binding | - | 0.5086 | 50.86% |
| Glucocorticoid receptor binding | - | 0.5193 | 51.93% |
| Aromatase binding | - | 0.6617 | 66.17% |
| PPAR gamma | - | 0.7400 | 74.00% |
| Honey bee toxicity | - | 0.8096 | 80.96% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.76% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.36% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.28% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.48% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.24% | 100.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 87.01% | 99.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.15% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.79% | 98.95% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.82% | 95.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.57% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.47% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.39% | 93.04% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.09% | 98.10% |
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 | 44588492 |
| LOTUS | LTS0018072 |
| wikiData | Q105252769 |