13,25-Dimethyl-11,17,22-trioxospiro[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 | a04f50e7-4750-4842-bf22-8d5bc9fbe652 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | 13,25-dimethyl-11,17,22-trioxospiro[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) | CC1=CC(=O)OCC23CCC(=CC2OC4CC(C3(C45CO5)C)OC(=O)C=CC=CC(=O)OCC1)C(=O)O |
| SMILES (Isomeric) | CC1=CC(=O)OCC23CCC(=CC2OC4CC(C3(C45CO5)C)OC(=O)C=CC=CC(=O)OCC1)C(=O)O |
| InChI | InChI=1S/C27H30O10/c1-16-8-10-33-21(28)5-3-4-6-22(29)37-18-13-20-27(15-35-27)25(18,2)26(14-34-23(30)11-16)9-7-17(24(31)32)12-19(26)36-20/h3-6,11-12,18-20H,7-10,13-15H2,1-2H3,(H,31,32) |
| InChI Key | ZVTFIUWWSHNKFE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H30O10 |
| Molecular Weight | 514.50 g/mol |
| Exact Mass | 514.18389715 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.18 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 13,25-Dimethyl-11,17,22-trioxospiro[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/c7c3be50-85f9-11ee-9ba7-29a50fe5b082.jpg "2D Structure of 13,25-Dimethyl-11,17,22-trioxospiro[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 | + | 0.9498 | 94.98% |
| Caco-2 | - | 0.7531 | 75.31% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8119 | 81.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8391 | 83.91% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5650 | 56.50% |
| BSEP inhibitior | + | 0.9819 | 98.19% |
| P-glycoprotein inhibitior | + | 0.8148 | 81.48% |
| P-glycoprotein substrate | + | 0.7040 | 70.40% |
| CYP3A4 substrate | + | 0.6541 | 65.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8935 | 89.35% |
| CYP3A4 inhibition | - | 0.9394 | 93.94% |
| CYP2C9 inhibition | - | 0.8628 | 86.28% |
| CYP2C19 inhibition | - | 0.8962 | 89.62% |
| CYP2D6 inhibition | - | 0.9309 | 93.09% |
| CYP1A2 inhibition | - | 0.8142 | 81.42% |
| CYP2C8 inhibition | - | 0.5985 | 59.85% |
| CYP inhibitory promiscuity | - | 0.9731 | 97.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6147 | 61.47% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9446 | 94.46% |
| Skin irritation | - | 0.6421 | 64.21% |
| Skin corrosion | - | 0.9264 | 92.64% |
| Ames mutagenesis | - | 0.6737 | 67.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6435 | 64.35% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8452 | 84.52% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6678 | 66.78% |
| Acute Oral Toxicity (c) | I | 0.3505 | 35.05% |
| Estrogen receptor binding | + | 0.8420 | 84.20% |
| Androgen receptor binding | + | 0.7636 | 76.36% |
| Thyroid receptor binding | - | 0.5581 | 55.81% |
| Glucocorticoid receptor binding | + | 0.8049 | 80.49% |
| Aromatase binding | + | 0.7086 | 70.86% |
| PPAR gamma | + | 0.6469 | 64.69% |
| Honey bee toxicity | - | 0.7268 | 72.68% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9663 | 96.63% |
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 | 94.10% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.94% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.81% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.91% | 95.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.51% | 98.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.28% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.28% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.98% | 99.23% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.71% | 81.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.17% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.99% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.31% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.08% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.74% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.17% | 98.95% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.92% | 97.36% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.57% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.37% | 97.50% |
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 | 163064912 |
| LOTUS | LTS0241599 |
| wikiData | Q104202844 |