[11-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate
| Internal ID | 09671b5f-6a48-4ce7-9d00-1de8cd02eaae |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | [11-hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O6/c1-9-4-5-16(7-18)11(6-9)23-14-12(22-10(2)19)13(20)15(16,3)17(14)8-21-17/h6,11-14,18,20H,4-5,7-8H2,1-3H3 |
| InChI Key | NFFRTZSZVQIMDJ-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C17H24O6 |
| Molecular Weight | 324.40 g/mol |
| Exact Mass | 324.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 88.50 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | 0.55 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| [11-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate |
| (3-alpha,4-beta-)-3-Acetoxyscirpene-4,15-diol |
| (3.alpha.,15-diol |
| NSC-298222 |
| ANGUIDINE DERIV (3-ACETOXYSCIRPENE-4,15-DIOL) |
| Trichotech-9-ene-3,15-triol, 12,13-epoxy-, 3-acetate, (3.alpha.,4.beta.)- |
![2D Structure of [11-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/9b3767d0-8635-11ee-9450-f10026f10477.jpg "2D Structure of [11-Hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8981 | 89.81% |
| Caco-2 | + | 0.5656 | 56.56% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7375 | 73.75% |
| OATP2B1 inhibitior | - | 0.8610 | 86.10% |
| OATP1B1 inhibitior | + | 0.8313 | 83.13% |
| OATP1B3 inhibitior | + | 0.8968 | 89.68% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7276 | 72.76% |
| BSEP inhibitior | - | 0.5686 | 56.86% |
| P-glycoprotein inhibitior | - | 0.8685 | 86.85% |
| P-glycoprotein substrate | - | 0.8185 | 81.85% |
| CYP3A4 substrate | + | 0.6463 | 64.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8420 | 84.20% |
| CYP3A4 inhibition | - | 0.8968 | 89.68% |
| CYP2C9 inhibition | - | 0.7386 | 73.86% |
| CYP2C19 inhibition | - | 0.8060 | 80.60% |
| CYP2D6 inhibition | - | 0.9223 | 92.23% |
| CYP1A2 inhibition | - | 0.7538 | 75.38% |
| CYP2C8 inhibition | - | 0.8166 | 81.66% |
| CYP inhibitory promiscuity | - | 0.8352 | 83.52% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6649 | 66.49% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9635 | 96.35% |
| Skin irritation | - | 0.6087 | 60.87% |
| Skin corrosion | - | 0.9445 | 94.45% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5712 | 57.12% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5367 | 53.67% |
| skin sensitisation | - | 0.8680 | 86.80% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5497 | 54.97% |
| Acute Oral Toxicity (c) | I | 0.7424 | 74.24% |
| Estrogen receptor binding | + | 0.8161 | 81.61% |
| Androgen receptor binding | + | 0.6815 | 68.15% |
| Thyroid receptor binding | + | 0.6424 | 64.24% |
| Glucocorticoid receptor binding | - | 0.4705 | 47.05% |
| Aromatase binding | + | 0.5284 | 52.84% |
| PPAR gamma | + | 0.6252 | 62.52% |
| Honey bee toxicity | - | 0.8159 | 81.59% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9783 | 97.83% |
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 | 97.42% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.72% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.83% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.43% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.39% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.87% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.26% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.89% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.77% | 97.25% |
| CHEMBL5028 | O14672 | ADAM10 | 83.60% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.20% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.99% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.47% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.13% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 431810 |
| LOTUS | LTS0132545 |
| wikiData | Q105178444 |