17-(1-Hydroxyethyl)-13,25-dimethyl-11,22-dioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-5-carboxylic acid
| Internal ID | 810aa0c3-ce23-415a-8920-f6604aa5d580 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | 17-(1-hydroxyethyl)-13,25-dimethyl-11,22-dioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-5-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H36O10/c1-17-9-11-35-20(18(2)30)6-4-5-7-24(31)39-21-14-23-29(16-37-29)27(21,3)28(15-36-25(32)12-17)10-8-19(26(33)34)13-22(28)38-23/h4-7,12-13,18,20-23,30H,8-11,14-16H2,1-3H3,(H,33,34) |
| InChI Key | AUDNYEHCZOOEAQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H36O10 |
| Molecular Weight | 544.60 g/mol |
| Exact Mass | 544.23084734 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.41 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 17-(1-Hydroxyethyl)-13,25-dimethyl-11,22-dioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c5e33b20-86e2-11ee-9bcb-b9af72e0f128.jpg "2D Structure of 17-(1-Hydroxyethyl)-13,25-dimethyl-11,22-dioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-5-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9303 | 93.03% |
| Caco-2 | - | 0.7498 | 74.98% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7766 | 77.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8485 | 84.85% |
| OATP1B3 inhibitior | + | 0.9426 | 94.26% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6400 | 64.00% |
| BSEP inhibitior | + | 0.9783 | 97.83% |
| P-glycoprotein inhibitior | + | 0.8050 | 80.50% |
| P-glycoprotein substrate | + | 0.8275 | 82.75% |
| CYP3A4 substrate | + | 0.6823 | 68.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8850 | 88.50% |
| CYP3A4 inhibition | - | 0.9461 | 94.61% |
| CYP2C9 inhibition | - | 0.8567 | 85.67% |
| CYP2C19 inhibition | - | 0.8985 | 89.85% |
| CYP2D6 inhibition | - | 0.9400 | 94.00% |
| CYP1A2 inhibition | - | 0.8040 | 80.40% |
| CYP2C8 inhibition | + | 0.5075 | 50.75% |
| CYP inhibitory promiscuity | - | 0.9704 | 97.04% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5785 | 57.85% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9381 | 93.81% |
| Skin irritation | - | 0.6140 | 61.40% |
| Skin corrosion | - | 0.9336 | 93.36% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6677 | 66.77% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8556 | 85.56% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4619 | 46.19% |
| Acute Oral Toxicity (c) | I | 0.4081 | 40.81% |
| Estrogen receptor binding | + | 0.8490 | 84.90% |
| Androgen receptor binding | + | 0.7417 | 74.17% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.8315 | 83.15% |
| Aromatase binding | + | 0.6737 | 67.37% |
| PPAR gamma | + | 0.5834 | 58.34% |
| Honey bee toxicity | - | 0.6561 | 65.61% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9666 | 96.66% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.12% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.95% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.80% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.33% | 98.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 94.21% | 98.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.93% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.83% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.00% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.96% | 99.23% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 87.66% | 95.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.28% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.98% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.81% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.05% | 86.33% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 84.61% | 95.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.23% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.03% | 89.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.84% | 95.71% |
| CHEMBL5028 | O14672 | ADAM10 | 83.43% | 97.50% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.17% | 85.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.26% | 97.21% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.12% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162915310 |
| LOTUS | LTS0028217 |
| wikiData | Q103816434 |