[5-(Hydroxymethyl)-1,2-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] but-2-enoate
| Internal ID | 7edaee4c-4a96-4cb8-9453-5f2d91023e1a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | [5-(hydroxymethyl)-1,2-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] but-2-enoate |
| SMILES (Canonical) | CC=CC(=O)OC1CC2C3(C1(C4(CCC(=CC4O2)CO)C)C)CO3 |
| SMILES (Isomeric) | CC=CC(=O)OC1CC2C3(C1(C4(CCC(=CC4O2)CO)C)C)CO3 |
| InChI | InChI=1S/C19H26O5/c1-4-5-16(21)24-14-9-15-19(11-22-19)18(14,3)17(2)7-6-12(10-20)8-13(17)23-15/h4-5,8,13-15,20H,6-7,9-11H2,1-3H3 |
| InChI Key | ZJTUORWHCGIUBM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H26O5 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 68.30 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.14 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [5-(Hydroxymethyl)-1,2-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] but-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/72659640-8118-11ee-a671-db8fccb6d7c6.jpg "2D Structure of [5-(Hydroxymethyl)-1,2-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] but-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9240 | 92.40% |
| Caco-2 | + | 0.7196 | 71.96% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.7586 | 75.86% |
| OATP2B1 inhibitior | - | 0.8664 | 86.64% |
| OATP1B1 inhibitior | + | 0.8447 | 84.47% |
| OATP1B3 inhibitior | + | 0.8842 | 88.42% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6526 | 65.26% |
| BSEP inhibitior | + | 0.7813 | 78.13% |
| P-glycoprotein inhibitior | - | 0.6588 | 65.88% |
| P-glycoprotein substrate | - | 0.6183 | 61.83% |
| CYP3A4 substrate | + | 0.6596 | 65.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8867 | 88.67% |
| CYP3A4 inhibition | - | 0.9200 | 92.00% |
| CYP2C9 inhibition | - | 0.7934 | 79.34% |
| CYP2C19 inhibition | - | 0.8403 | 84.03% |
| CYP2D6 inhibition | - | 0.9448 | 94.48% |
| CYP1A2 inhibition | - | 0.8088 | 80.88% |
| CYP2C8 inhibition | + | 0.5839 | 58.39% |
| CYP inhibitory promiscuity | - | 0.9062 | 90.62% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6595 | 65.95% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9895 | 98.95% |
| Skin irritation | - | 0.5971 | 59.71% |
| Skin corrosion | - | 0.9435 | 94.35% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3946 | 39.46% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6217 | 62.17% |
| skin sensitisation | - | 0.8816 | 88.16% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5352 | 53.52% |
| Acute Oral Toxicity (c) | I | 0.6402 | 64.02% |
| Estrogen receptor binding | + | 0.8145 | 81.45% |
| Androgen receptor binding | + | 0.6439 | 64.39% |
| Thyroid receptor binding | + | 0.5446 | 54.46% |
| Glucocorticoid receptor binding | + | 0.8163 | 81.63% |
| Aromatase binding | + | 0.7281 | 72.81% |
| PPAR gamma | + | 0.5776 | 57.76% |
| Honey bee toxicity | - | 0.7896 | 78.96% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9546 | 95.46% |
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 | 98.75% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.15% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.82% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.30% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.37% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.83% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.20% | 97.09% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.78% | 97.28% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.61% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.10% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.12% | 92.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.78% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.34% | 96.95% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.03% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162958279 |
| LOTUS | LTS0208402 |
| wikiData | Q104202472 |