8-n-Pentanoylneosolaniol
| Internal ID | 3c5b3d5a-4795-4361-bd5a-4434a53b0faf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | [(1S,2R,4S,7R,9R,10R,11S,12R)-11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] pentanoate |
| SMILES (Canonical) | CCCCC(=O)OC1CC2(C(C=C1C)OC3C(C(C2(C34CO4)C)OC(=O)C)O)COC(=O)C |
| SMILES (Isomeric) | CCCCC(=O)O[C@H]1C[C@]2([C@@H](C=C1C)O[C@@H]3[C@@H]([C@H]([C@]2([C@@]34CO4)C)OC(=O)C)O)COC(=O)C |
| InChI | InChI=1S/C24H34O9/c1-6-7-8-18(27)32-16-10-23(11-29-14(3)25)17(9-13(16)2)33-21-19(28)20(31-15(4)26)22(23,5)24(21)12-30-24/h9,16-17,19-21,28H,6-8,10-12H2,1-5H3/t16-,17+,19+,20+,21+,22+,23+,24+/m0/s1 |
| InChI Key | QXHICULSTMOREA-FHAHJZMBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H34O9 |
| Molecular Weight | 466.50 g/mol |
| Exact Mass | 466.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.84 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| CHEMBL519640 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9448 | 94.48% |
| Caco-2 | - | 0.6391 | 63.91% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7270 | 72.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8293 | 82.93% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8918 | 89.18% |
| P-glycoprotein inhibitior | + | 0.7575 | 75.75% |
| P-glycoprotein substrate | - | 0.5095 | 50.95% |
| CYP3A4 substrate | + | 0.6795 | 67.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8358 | 83.58% |
| CYP3A4 inhibition | - | 0.8961 | 89.61% |
| CYP2C9 inhibition | - | 0.8487 | 84.87% |
| CYP2C19 inhibition | - | 0.8776 | 87.76% |
| CYP2D6 inhibition | - | 0.9305 | 93.05% |
| CYP1A2 inhibition | - | 0.8342 | 83.42% |
| CYP2C8 inhibition | + | 0.6076 | 60.76% |
| CYP inhibitory promiscuity | - | 0.8544 | 85.44% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6310 | 63.10% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9319 | 93.19% |
| Skin irritation | - | 0.5977 | 59.77% |
| Skin corrosion | - | 0.9300 | 93.00% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5834 | 58.34% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.6196 | 61.96% |
| skin sensitisation | - | 0.8413 | 84.13% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.8977 | 89.77% |
| Acute Oral Toxicity (c) | I | 0.6699 | 66.99% |
| Estrogen receptor binding | + | 0.8445 | 84.45% |
| Androgen receptor binding | + | 0.6206 | 62.06% |
| Thyroid receptor binding | - | 0.5295 | 52.95% |
| Glucocorticoid receptor binding | + | 0.8307 | 83.07% |
| Aromatase binding | + | 0.6908 | 69.08% |
| PPAR gamma | + | 0.7074 | 70.74% |
| Honey bee toxicity | - | 0.8198 | 81.98% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5468 | 54.68% |
| Fish aquatic toxicity | + | 0.9634 | 96.34% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.73% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.35% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.41% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.21% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.27% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.78% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.52% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.79% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.78% | 92.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.53% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.01% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.52% | 94.73% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.16% | 82.69% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.38% | 82.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.61% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.58% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.94% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.78% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.73% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.41% | 96.90% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.13% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 44576029 |
| LOTUS | LTS0015940 |
| wikiData | Q105229611 |