10,11-Dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one
| Internal ID | 358c9cf3-9879-4a03-84a5-e1b623e122c0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | 10,11-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one |
| SMILES (Canonical) | CC1=CC2C(CC1=O)(C3(C(C(C(C34CO4)O2)O)O)C)CO |
| SMILES (Isomeric) | CC1=CC2C(CC1=O)(C3(C(C(C(C34CO4)O2)O)O)C)CO |
| InChI | InChI=1S/C15H20O6/c1-7-3-9-14(5-16,4-8(7)17)13(2)11(19)10(18)12(21-9)15(13)6-20-15/h3,9-12,16,18-19H,4-6H2,1-2H3 |
| InChI Key | OKZZWXZMOPSRKB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O6 |
| Molecular Weight | 296.31 g/mol |
| Exact Mass | 296.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 99.50 Ų |
| XlogP | -1.70 |
| Atomic LogP (AlogP) | -0.84 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 10,11-Dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/aaffb270-855e-11ee-8a5f-0bbb2ad88df1.jpg "2D Structure of 10,11-Dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9057 | 90.57% |
| Caco-2 | - | 0.8059 | 80.59% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7061 | 70.61% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.8766 | 87.66% |
| OATP1B3 inhibitior | + | 0.9580 | 95.80% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8802 | 88.02% |
| BSEP inhibitior | - | 0.6674 | 66.74% |
| P-glycoprotein inhibitior | - | 0.9323 | 93.23% |
| P-glycoprotein substrate | - | 0.7650 | 76.50% |
| CYP3A4 substrate | + | 0.6083 | 60.83% |
| CYP2C9 substrate | - | 0.7997 | 79.97% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.9485 | 94.85% |
| CYP2C9 inhibition | - | 0.8812 | 88.12% |
| CYP2C19 inhibition | - | 0.8340 | 83.40% |
| CYP2D6 inhibition | - | 0.9213 | 92.13% |
| CYP1A2 inhibition | - | 0.8638 | 86.38% |
| CYP2C8 inhibition | - | 0.9114 | 91.14% |
| CYP inhibitory promiscuity | - | 0.9102 | 91.02% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7194 | 71.94% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9391 | 93.91% |
| Skin irritation | - | 0.7150 | 71.50% |
| Skin corrosion | - | 0.9356 | 93.56% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7632 | 76.32% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5148 | 51.48% |
| skin sensitisation | - | 0.8002 | 80.02% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.9301 | 93.01% |
| Acute Oral Toxicity (c) | I | 0.8023 | 80.23% |
| Estrogen receptor binding | + | 0.6844 | 68.44% |
| Androgen receptor binding | + | 0.6448 | 64.48% |
| Thyroid receptor binding | + | 0.5314 | 53.14% |
| Glucocorticoid receptor binding | + | 0.5842 | 58.42% |
| Aromatase binding | + | 0.6455 | 64.55% |
| PPAR gamma | + | 0.5304 | 53.04% |
| Honey bee toxicity | - | 0.8447 | 84.47% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.7805 | 78.05% |
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 | 95.33% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.34% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.65% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.55% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.83% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.40% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.04% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.58% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.58% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.15% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.18% | 94.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.09% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.93% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.22% | 99.23% |
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 | 14828343 |
| LOTUS | LTS0269845 |
| wikiData | Q105193855 |