[(1S,2R,4S,7R,9R,10R,11S,12R)-4,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate
| Internal ID | 5188116b-2230-4319-9ed6-c4a5a107cf12 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | [(1S,2R,4S,7R,9R,10R,11S,12R)-4,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate |
| SMILES (Canonical) | CC1=CC2C(CC1O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)CO |
| SMILES (Isomeric) | CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)CO |
| InChI | InChI=1S/C17H24O7/c1-8-4-11-16(6-18,5-10(8)20)15(3)13(23-9(2)19)12(21)14(24-11)17(15)7-22-17/h4,10-14,18,20-21H,5-7H2,1-3H3/t10-,11+,12+,13+,14+,15+,16+,17+/m0/s1 |
| InChI Key | CSYVMZMEBKUDRQ-JJQQVTADSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24O7 |
| Molecular Weight | 340.40 g/mol |
| Exact Mass | 340.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | -1.50 |
| Atomic LogP (AlogP) | -0.48 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,4S,7R,9R,10R,11S,12R)-4,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/bad54bb0-875a-11ee-8e18-f1cc40a2a3ca.jpg "2D Structure of [(1S,2R,4S,7R,9R,10R,11S,12R)-4,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9241 | 92.41% |
| Caco-2 | - | 0.7324 | 73.24% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6530 | 65.30% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.8637 | 86.37% |
| OATP1B3 inhibitior | + | 0.9191 | 91.91% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7095 | 70.95% |
| P-glycoprotein inhibitior | - | 0.8380 | 83.80% |
| P-glycoprotein substrate | - | 0.7367 | 73.67% |
| CYP3A4 substrate | + | 0.6418 | 64.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8420 | 84.20% |
| CYP3A4 inhibition | - | 0.9346 | 93.46% |
| CYP2C9 inhibition | - | 0.8913 | 89.13% |
| CYP2C19 inhibition | - | 0.8605 | 86.05% |
| CYP2D6 inhibition | - | 0.9247 | 92.47% |
| CYP1A2 inhibition | - | 0.8722 | 87.22% |
| CYP2C8 inhibition | - | 0.7101 | 71.01% |
| CYP inhibitory promiscuity | - | 0.8836 | 88.36% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7209 | 72.09% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9644 | 96.44% |
| Skin irritation | - | 0.6810 | 68.10% |
| Skin corrosion | - | 0.9410 | 94.10% |
| Ames mutagenesis | - | 0.6278 | 62.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7819 | 78.19% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5441 | 54.41% |
| skin sensitisation | - | 0.8238 | 82.38% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.9051 | 90.51% |
| Acute Oral Toxicity (c) | I | 0.8096 | 80.96% |
| Estrogen receptor binding | + | 0.7621 | 76.21% |
| Androgen receptor binding | + | 0.5797 | 57.97% |
| Thyroid receptor binding | + | 0.6348 | 63.48% |
| Glucocorticoid receptor binding | + | 0.5687 | 56.87% |
| Aromatase binding | - | 0.5331 | 53.31% |
| PPAR gamma | + | 0.5311 | 53.11% |
| Honey bee toxicity | - | 0.8123 | 81.23% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6150 | 61.50% |
| Fish aquatic toxicity | + | 0.8103 | 81.03% |
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 | 97.53% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.53% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.36% | 94.45% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.24% | 81.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.08% | 97.09% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 86.30% | 97.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.74% | 94.73% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.70% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.13% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.82% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.38% | 94.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.88% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.73% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.62% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.46% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.29% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.26% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.14% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.05% | 95.56% |
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 | 92279539 |
| LOTUS | LTS0138693 |
| wikiData | Q104969639 |