3,4-Diacetoxyscirpenol
| Internal ID | 18c2a216-2a68-4bbe-b0d8-958cd6a18027 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | [(1S,2R,7R,9R,10R,11S,12S)-11-acetyloxy-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/C19H26O7/c1-10-5-6-18(8-20)13(7-10)26-16-14(24-11(2)21)15(25-12(3)22)17(18,4)19(16)9-23-19/h7,13-16,20H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19+/m1/s1 |
| InChI Key | INNGXXRVGHCNRI-NMAPUUFXSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H26O7 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 94.60 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 1.12 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 13875465Y1 |
| 6200-90-4 |
| NSC-283150 |
| NSC 283150 |
| Trichothec-9-ene-3,4,15-triol, 12,13-epoxy, 3,4-diacetate |
| UNII-13875465Y1 |
| Q27896730 |
| SCIRP-9-ENE-3.ALPHA.,4.BETA.,15-TRIOL, 3,4-DIACETATE |
| TRICHOTHEC-9-ENE-3,4,15-TRIOL, 12,13-EPOXY-, 3,4-DIACETATE, (3.ALPHA.,4.BETA.)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9114 | 91.14% |
| Caco-2 | + | 0.7190 | 71.90% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7708 | 77.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8227 | 82.27% |
| OATP1B3 inhibitior | + | 0.8889 | 88.89% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6298 | 62.98% |
| BSEP inhibitior | + | 0.6912 | 69.12% |
| P-glycoprotein inhibitior | - | 0.6314 | 63.14% |
| P-glycoprotein substrate | - | 0.8299 | 82.99% |
| CYP3A4 substrate | + | 0.6295 | 62.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8497 | 84.97% |
| CYP3A4 inhibition | - | 0.8091 | 80.91% |
| CYP2C9 inhibition | - | 0.7119 | 71.19% |
| CYP2C19 inhibition | - | 0.8191 | 81.91% |
| CYP2D6 inhibition | - | 0.9321 | 93.21% |
| CYP1A2 inhibition | - | 0.7617 | 76.17% |
| CYP2C8 inhibition | - | 0.7476 | 74.76% |
| CYP inhibitory promiscuity | - | 0.8860 | 88.60% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6731 | 67.31% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9173 | 91.73% |
| Skin irritation | - | 0.5986 | 59.86% |
| Skin corrosion | - | 0.9404 | 94.04% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5492 | 54.92% |
| skin sensitisation | - | 0.8723 | 87.23% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6542 | 65.42% |
| Acute Oral Toxicity (c) | I | 0.7641 | 76.41% |
| Estrogen receptor binding | + | 0.8501 | 85.01% |
| Androgen receptor binding | + | 0.6739 | 67.39% |
| Thyroid receptor binding | + | 0.6602 | 66.02% |
| Glucocorticoid receptor binding | - | 0.4673 | 46.73% |
| Aromatase binding | - | 0.5143 | 51.43% |
| PPAR gamma | + | 0.6730 | 67.30% |
| Honey bee toxicity | - | 0.8314 | 83.14% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9842 | 98.42% |
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 | 97.50% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.55% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.59% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.37% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.99% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.90% | 96.95% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.79% | 81.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.63% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.41% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.60% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.47% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.38% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.00% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.74% | 95.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.39% | 97.36% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10044420 |
| LOTUS | LTS0248176 |
| wikiData | Q27896730 |