(4,11-Diacetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl)methyl acetate
| Internal ID | c3ad60eb-4399-42ab-a37b-c35d0a678eba |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | (4,11-diacetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl)methyl acetate |
| SMILES (Canonical) | CC1=CC2C(CC1OC(=O)C)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C |
| SMILES (Isomeric) | CC1=CC2C(CC1OC(=O)C)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C |
| InChI | InChI=1S/C21H28O9/c1-10-6-15-20(8-26-11(2)22,7-14(10)28-12(3)23)19(5)17(29-13(4)24)16(25)18(30-15)21(19)9-27-21/h6,14-18,25H,7-9H2,1-5H3 |
| InChI Key | BIQPSTSCCIEMEI-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H28O9 |
| Molecular Weight | 424.40 g/mol |
| Exact Mass | 424.17333247 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 0.67 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (4,11-Diacetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl)methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1fa40da0-8629-11ee-91e6-9bef6acf9138.jpg "2D Structure of (4,11-Diacetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl)methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9128 | 91.28% |
| Caco-2 | - | 0.6119 | 61.19% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7280 | 72.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8771 | 87.71% |
| OATP1B3 inhibitior | + | 0.9114 | 91.14% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6040 | 60.40% |
| P-glycoprotein inhibitior | - | 0.4606 | 46.06% |
| P-glycoprotein substrate | - | 0.6902 | 69.02% |
| CYP3A4 substrate | + | 0.6496 | 64.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8358 | 83.58% |
| CYP3A4 inhibition | - | 0.9245 | 92.45% |
| CYP2C9 inhibition | - | 0.8865 | 88.65% |
| CYP2C19 inhibition | - | 0.8621 | 86.21% |
| CYP2D6 inhibition | - | 0.9454 | 94.54% |
| CYP1A2 inhibition | - | 0.8633 | 86.33% |
| CYP2C8 inhibition | + | 0.4495 | 44.95% |
| CYP inhibitory promiscuity | - | 0.8690 | 86.90% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6757 | 67.57% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9173 | 91.73% |
| Skin irritation | - | 0.6385 | 63.85% |
| Skin corrosion | - | 0.9333 | 93.33% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5735 | 57.35% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5606 | 56.06% |
| skin sensitisation | - | 0.7664 | 76.64% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.8936 | 89.36% |
| Acute Oral Toxicity (c) | I | 0.7949 | 79.49% |
| Estrogen receptor binding | + | 0.8281 | 82.81% |
| Androgen receptor binding | + | 0.5992 | 59.92% |
| Thyroid receptor binding | + | 0.5350 | 53.50% |
| Glucocorticoid receptor binding | + | 0.7483 | 74.83% |
| Aromatase binding | + | 0.5316 | 53.16% |
| PPAR gamma | + | 0.6971 | 69.71% |
| Honey bee toxicity | - | 0.7748 | 77.48% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6605 | 66.05% |
| Fish aquatic toxicity | + | 0.9370 | 93.70% |
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 | 98.60% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.35% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.11% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.98% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.47% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.88% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.73% | 98.95% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.88% | 81.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.33% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.15% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.53% | 94.80% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.48% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.80% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.22% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.14% | 90.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.25% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 13879991 |
| LOTUS | LTS0037848 |
| wikiData | Q103816778 |