8-acetoxy T-2 tetraol
| Internal ID | 5604026e-6d68-4f23-ad93-0ab54b4a3556 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | [(1S,2R,4S,7R,9R,10R,11S,12S)-10,11-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O7/c1-8-4-11-16(6-18,5-10(8)23-9(2)19)15(3)13(21)12(20)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 | JEDSAONQRSEAMA-BNWDXEGFSA-N |
| Popularity | 2 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 |
| [(1S,2R,4S,7R,9R,10R,11S,12S)-10,11-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] acetate |
| ((1S,2R,4S,7R,9R,10R,11S,12S)-10,11-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro(8-oxatricyclo(7.2.1.02,7)dodec-5-ene-12,2'-oxirane)-4-yl) acetate |
| (1's,2S,2'r,4's,7'r,9'r,10'r,11's)-10',11'-Dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro(oxirane-2,12'-tricyclo(7.2.1.0,)dodecan)-5'-en-4'-yl acetic acid |
| (1's,2S,2'r,4's,7'r,9'r,10'r,11's)-10',11'-Dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0,]dodecan]-5'-en-4'-yl acetic acid |
| RefChem:106872 |
| SCHEMBL29361351 |
| CHEBI:198253 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8148 | 81.48% |
| Caco-2 | - | 0.7863 | 78.63% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7113 | 71.13% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.8702 | 87.02% |
| OATP1B3 inhibitior | + | 0.8925 | 89.25% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.4930 | 49.30% |
| P-glycoprotein inhibitior | - | 0.8686 | 86.86% |
| P-glycoprotein substrate | - | 0.7253 | 72.53% |
| CYP3A4 substrate | + | 0.6512 | 65.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8456 | 84.56% |
| CYP3A4 inhibition | - | 0.9439 | 94.39% |
| CYP2C9 inhibition | - | 0.8647 | 86.47% |
| CYP2C19 inhibition | - | 0.8361 | 83.61% |
| CYP2D6 inhibition | - | 0.9365 | 93.65% |
| CYP1A2 inhibition | - | 0.8311 | 83.11% |
| CYP2C8 inhibition | - | 0.6839 | 68.39% |
| CYP inhibitory promiscuity | - | 0.8936 | 89.36% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7160 | 71.60% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9663 | 96.63% |
| Skin irritation | - | 0.6914 | 69.14% |
| Skin corrosion | - | 0.9410 | 94.10% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6457 | 64.57% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5330 | 53.30% |
| skin sensitisation | - | 0.8319 | 83.19% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.8352 | 83.52% |
| Acute Oral Toxicity (c) | I | 0.7731 | 77.31% |
| Estrogen receptor binding | + | 0.7506 | 75.06% |
| Androgen receptor binding | + | 0.6290 | 62.90% |
| Thyroid receptor binding | + | 0.5288 | 52.88% |
| Glucocorticoid receptor binding | + | 0.5437 | 54.37% |
| Aromatase binding | + | 0.6674 | 66.74% |
| PPAR gamma | + | 0.6666 | 66.66% |
| Honey bee toxicity | - | 0.8009 | 80.09% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6550 | 65.50% |
| Fish aquatic toxicity | + | 0.8866 | 88.66% |
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 | 97.86% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.36% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.10% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.72% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.61% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.04% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.73% | 94.80% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.83% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.78% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.37% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.90% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.66% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101946537 |
| LOTUS | LTS0252023 |
| wikiData | Q75059014 |