(4,10-Dihydroxy-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl) but-2-enoate
| Internal ID | 1a790147-095d-42a1-b5a1-71f6baa4f2b6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | (4,10-dihydroxy-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl) but-2-enoate |
| SMILES (Canonical) | CC=CC(=O)OC1C(C2C3(C1(C4(CC(C(=CC4O2)C)O)C)C)CO3)O |
| SMILES (Isomeric) | CC=CC(=O)OC1C(C2C3(C1(C4(CC(C(=CC4O2)C)O)C)C)CO3)O |
| InChI | InChI=1S/C19H26O6/c1-5-6-13(21)25-15-14(22)16-19(9-23-19)18(15,4)17(3)8-11(20)10(2)7-12(17)24-16/h5-7,11-12,14-16,20,22H,8-9H2,1-4H3 |
| InChI Key | DPHSCJIDHMQVIC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H26O6 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 88.50 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.11 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (4,10-Dihydroxy-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl) but-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/55ef8640-81f9-11ee-8a79-c3c04afbe5b5.jpg "2D Structure of (4,10-Dihydroxy-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl) but-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9621 | 96.21% |
| Caco-2 | - | 0.5225 | 52.25% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6233 | 62.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8804 | 88.04% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6485 | 64.85% |
| P-glycoprotein inhibitior | - | 0.7342 | 73.42% |
| P-glycoprotein substrate | - | 0.7045 | 70.45% |
| CYP3A4 substrate | + | 0.6503 | 65.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8816 | 88.16% |
| CYP3A4 inhibition | - | 0.8706 | 87.06% |
| CYP2C9 inhibition | - | 0.8805 | 88.05% |
| CYP2C19 inhibition | - | 0.8723 | 87.23% |
| CYP2D6 inhibition | - | 0.9293 | 92.93% |
| CYP1A2 inhibition | - | 0.7698 | 76.98% |
| CYP2C8 inhibition | - | 0.6101 | 61.01% |
| CYP inhibitory promiscuity | - | 0.9035 | 90.35% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6071 | 60.71% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9842 | 98.42% |
| Skin irritation | - | 0.5719 | 57.19% |
| Skin corrosion | - | 0.9378 | 93.78% |
| Ames mutagenesis | - | 0.6778 | 67.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6123 | 61.23% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5787 | 57.87% |
| skin sensitisation | - | 0.8063 | 80.63% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.8520 | 85.20% |
| Acute Oral Toxicity (c) | I | 0.6998 | 69.98% |
| Estrogen receptor binding | + | 0.7467 | 74.67% |
| Androgen receptor binding | + | 0.5665 | 56.65% |
| Thyroid receptor binding | + | 0.5143 | 51.43% |
| Glucocorticoid receptor binding | + | 0.6505 | 65.05% |
| Aromatase binding | + | 0.5723 | 57.23% |
| PPAR gamma | + | 0.6151 | 61.51% |
| Honey bee toxicity | - | 0.7382 | 73.82% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6555 | 65.55% |
| Fish aquatic toxicity | + | 0.9439 | 94.39% |
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 | 95.19% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.44% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.22% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.08% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.32% | 94.80% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.06% | 94.73% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.32% | 81.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.60% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.35% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.69% | 86.33% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.14% | 97.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.93% | 97.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.72% | 98.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.25% | 90.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.01% | 89.34% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.89% | 80.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.17% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.51% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.42% | 94.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.30% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85087574 |
| LOTUS | LTS0142796 |
| wikiData | Q103818605 |