Nematolin
| Internal ID | 922af8c7-3d43-47a1-8e49-8f46cad44a6a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1S,4R,5Z,7R,8S,9S)-7,8-dihydroxy-6,10,10-trimethyl-2-methylidene-3-oxo-4-bicyclo[7.2.0]undec-5-enyl] acetate |
| SMILES (Canonical) | CC1=CC(C(=O)C(=C)C2CC(C2C(C1O)O)(C)C)OC(=O)C |
| SMILES (Isomeric) | C/C/1=C/[C@H](C(=O)C(=C)[C@H]2CC([C@H]2[C@@H]([C@@H]1O)O)(C)C)OC(=O)C |
| InChI | InChI=1S/C17H24O5/c1-8-6-12(22-10(3)18)15(20)9(2)11-7-17(4,5)13(11)16(21)14(8)19/h6,11-14,16,19,21H,2,7H2,1,3-5H3/b8-6-/t11-,12-,13-,14-,16+/m1/s1 |
| InChI Key | GCJYDDQHDPNDBI-CNKLGXOISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24O5 |
| Molecular Weight | 308.40 g/mol |
| Exact Mass | 308.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.39 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| Naematolin |
| 11054-16-3 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9377 | 93.77% |
| Caco-2 | - | 0.6450 | 64.50% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7204 | 72.04% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.8832 | 88.32% |
| OATP1B3 inhibitior | + | 0.9084 | 90.84% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9391 | 93.91% |
| P-glycoprotein inhibitior | - | 0.8205 | 82.05% |
| P-glycoprotein substrate | - | 0.8341 | 83.41% |
| CYP3A4 substrate | + | 0.6226 | 62.26% |
| CYP2C9 substrate | - | 0.7939 | 79.39% |
| CYP2D6 substrate | - | 0.8799 | 87.99% |
| CYP3A4 inhibition | - | 0.6316 | 63.16% |
| CYP2C9 inhibition | - | 0.7753 | 77.53% |
| CYP2C19 inhibition | - | 0.8008 | 80.08% |
| CYP2D6 inhibition | - | 0.8823 | 88.23% |
| CYP1A2 inhibition | - | 0.8100 | 81.00% |
| CYP2C8 inhibition | - | 0.7660 | 76.60% |
| CYP inhibitory promiscuity | - | 0.9216 | 92.16% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8614 | 86.14% |
| Carcinogenicity (trinary) | Non-required | 0.5218 | 52.18% |
| Eye corrosion | - | 0.9682 | 96.82% |
| Eye irritation | - | 0.8876 | 88.76% |
| Skin irritation | - | 0.6376 | 63.76% |
| Skin corrosion | - | 0.9105 | 91.05% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8438 | 84.38% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5092 | 50.92% |
| skin sensitisation | + | 0.4919 | 49.19% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7732 | 77.32% |
| Acute Oral Toxicity (c) | III | 0.5171 | 51.71% |
| Estrogen receptor binding | + | 0.6383 | 63.83% |
| Androgen receptor binding | - | 0.4932 | 49.32% |
| Thyroid receptor binding | - | 0.6571 | 65.71% |
| Glucocorticoid receptor binding | + | 0.5690 | 56.90% |
| Aromatase binding | - | 0.6613 | 66.13% |
| PPAR gamma | - | 0.6061 | 60.61% |
| Honey bee toxicity | - | 0.8199 | 81.99% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5450 | 54.50% |
| Fish aquatic toxicity | + | 0.9909 | 99.09% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.26% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.24% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.72% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.07% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.59% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.49% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.34% | 89.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.72% | 91.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.41% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.89% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.48% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.30% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.40% | 97.25% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.58% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.06% | 97.09% |
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 | 6444331 |
| LOTUS | LTS0198198 |
| wikiData | Q76386944 |