2-[3-Hydroxy-2-(1-hydroxyethyl)-2-[5-[2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl]oxy-5-oxopenta-1,3-dienyl]oxan-4-ylidene]acetic acid
| Internal ID | 5f646dc0-295b-447e-96cf-f950255dac96 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | 2-[3-hydroxy-2-(1-hydroxyethyl)-2-[5-[2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl]oxy-5-oxopenta-1,3-dienyl]oxan-4-ylidene]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H38O10/c1-17-7-10-27(15-30)21(12-17)38-22-14-20(26(27,3)29(22)16-37-29)39-24(34)6-4-5-9-28(18(2)31)25(35)19(8-11-36-28)13-23(32)33/h4-6,9,12-13,18,20-22,25,30-31,35H,7-8,10-11,14-16H2,1-3H3,(H,32,33) |
| InChI Key | XXRXTLHRXDOWKF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H38O10 |
| Molecular Weight | 546.60 g/mol |
| Exact Mass | 546.24649740 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 1.59 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 2-[3-Hydroxy-2-(1-hydroxyethyl)-2-[5-[2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl]oxy-5-oxopenta-1,3-dienyl]oxan-4-ylidene]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/dfa9d360-85fd-11ee-89b9-e32b402fff7d.jpg "2D Structure of 2-[3-Hydroxy-2-(1-hydroxyethyl)-2-[5-[2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl]oxy-5-oxopenta-1,3-dienyl]oxan-4-ylidene]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7860 | 78.60% |
| Caco-2 | - | 0.8248 | 82.48% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7595 | 75.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7991 | 79.91% |
| OATP1B3 inhibitior | + | 0.9183 | 91.83% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6798 | 67.98% |
| BSEP inhibitior | + | 0.9305 | 93.05% |
| P-glycoprotein inhibitior | + | 0.6919 | 69.19% |
| P-glycoprotein substrate | + | 0.6483 | 64.83% |
| CYP3A4 substrate | + | 0.7163 | 71.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8860 | 88.60% |
| CYP3A4 inhibition | - | 0.9190 | 91.90% |
| CYP2C9 inhibition | - | 0.8038 | 80.38% |
| CYP2C19 inhibition | - | 0.8939 | 89.39% |
| CYP2D6 inhibition | - | 0.9442 | 94.42% |
| CYP1A2 inhibition | - | 0.8623 | 86.23% |
| CYP2C8 inhibition | + | 0.6403 | 64.03% |
| CYP inhibitory promiscuity | - | 0.9046 | 90.46% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6824 | 68.24% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9319 | 93.19% |
| Skin irritation | - | 0.5957 | 59.57% |
| Skin corrosion | - | 0.9394 | 93.94% |
| Ames mutagenesis | - | 0.6737 | 67.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7550 | 75.50% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9043 | 90.43% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.5835 | 58.35% |
| Acute Oral Toxicity (c) | I | 0.7038 | 70.38% |
| Estrogen receptor binding | + | 0.8171 | 81.71% |
| Androgen receptor binding | + | 0.7423 | 74.23% |
| Thyroid receptor binding | + | 0.6002 | 60.02% |
| Glucocorticoid receptor binding | + | 0.7987 | 79.87% |
| Aromatase binding | + | 0.6943 | 69.43% |
| PPAR gamma | + | 0.6042 | 60.42% |
| Honey bee toxicity | - | 0.6207 | 62.07% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9632 | 96.32% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.66% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.53% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.15% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.77% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.80% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.44% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.16% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.96% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 87.67% | 97.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.10% | 96.47% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.20% | 96.95% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 83.71% | 80.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.71% | 97.25% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.45% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.93% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.86% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.38% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.01% | 95.89% |
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 | 162916056 |
| LOTUS | LTS0205131 |
| wikiData | Q104201436 |