(5,13,17,26-Tetramethyl-11,23-dioxospiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-27,2'-oxirane]-6-yl) acetate
| Internal ID | 6f18087d-eaa9-4768-9d43-34ed0d065e39 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | (5,13,17,26-tetramethyl-11,23-dioxospiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-27,2'-oxirane]-6-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H38O10/c1-17-10-27(34)35-15-30-14-22(38-20(4)32)18(2)12-24(30)40-25-13-23(29(30,5)31(25)16-36-31)41-26(33)9-7-6-8-21-19(3)37-28(11-17)39-21/h6-10,12,19,21-25,28H,11,13-16H2,1-5H3 |
| InChI Key | VSOQGZVTMDLALA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H38O10 |
| Molecular Weight | 570.60 g/mol |
| Exact Mass | 570.24649740 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.25 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (5,13,17,26-Tetramethyl-11,23-dioxospiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-27,2'-oxirane]-6-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d8608b60-82d1-11ee-9ac2-7dc7fc00e877.jpg "2D Structure of (5,13,17,26-Tetramethyl-11,23-dioxospiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-27,2'-oxirane]-6-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9769 | 97.69% |
| Caco-2 | - | 0.7494 | 74.94% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7257 | 72.57% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.8457 | 84.57% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9783 | 97.83% |
| P-glycoprotein inhibitior | + | 0.8696 | 86.96% |
| P-glycoprotein substrate | + | 0.8370 | 83.70% |
| CYP3A4 substrate | + | 0.7113 | 71.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8904 | 89.04% |
| CYP3A4 inhibition | - | 0.7662 | 76.62% |
| CYP2C9 inhibition | - | 0.8956 | 89.56% |
| CYP2C19 inhibition | - | 0.8386 | 83.86% |
| CYP2D6 inhibition | - | 0.9460 | 94.60% |
| CYP1A2 inhibition | - | 0.8141 | 81.41% |
| CYP2C8 inhibition | + | 0.6318 | 63.18% |
| CYP inhibitory promiscuity | - | 0.8580 | 85.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5800 | 58.00% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9186 | 91.86% |
| Skin irritation | - | 0.6702 | 67.02% |
| Skin corrosion | - | 0.9261 | 92.61% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7474 | 74.74% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7722 | 77.22% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6577 | 65.77% |
| Acute Oral Toxicity (c) | I | 0.4269 | 42.69% |
| Estrogen receptor binding | + | 0.8264 | 82.64% |
| Androgen receptor binding | + | 0.7197 | 71.97% |
| Thyroid receptor binding | + | 0.5349 | 53.49% |
| Glucocorticoid receptor binding | + | 0.8249 | 82.49% |
| Aromatase binding | + | 0.6664 | 66.64% |
| PPAR gamma | + | 0.6706 | 67.06% |
| Honey bee toxicity | - | 0.6287 | 62.87% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9911 | 99.11% |
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 | 98.18% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.55% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.52% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 95.16% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.08% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.74% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.61% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.34% | 97.36% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.74% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.31% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.31% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.50% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.73% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.58% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.26% | 94.45% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.16% | 86.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.52% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.93% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.99% | 97.21% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.78% | 96.39% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.64% | 98.75% |
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 | 73234834 |
| LOTUS | LTS0077341 |
| wikiData | Q104199755 |