14,26-Dimethyl-11,18,23-trioxospiro[2,10,13,17,24-pentaoxapentacyclo[23.2.1.03,8.08,26.012,14]octacosa-4,19,21-triene-27,2'-oxirane]-5-carboxylic acid
| Internal ID | 06a75e1e-d4eb-48af-a343-9afd7426ccfc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | 14,26-dimethyl-11,18,23-trioxospiro[2,10,13,17,24-pentaoxapentacyclo[23.2.1.03,8.08,26.012,14]octacosa-4,19,21-triene-27,2'-oxirane]-5-carboxylic acid |
| SMILES (Canonical) | CC12CCOC(=O)C=CC=CC(=O)OC3CC4C5(C3(C6(CCC(=CC6O4)C(=O)O)COC(=O)C1O2)C)CO5 |
| SMILES (Isomeric) | CC12CCOC(=O)C=CC=CC(=O)OC3CC4C5(C3(C6(CCC(=CC6O4)C(=O)O)COC(=O)C1O2)C)CO5 |
| InChI | InChI=1S/C27H30O11/c1-24-9-10-33-19(28)5-3-4-6-20(29)37-16-12-18-27(14-35-27)25(16,2)26(13-34-23(32)21(24)38-24)8-7-15(22(30)31)11-17(26)36-18/h3-6,11,16-18,21H,7-10,12-14H2,1-2H3,(H,30,31) |
| InChI Key | GRYXZQKYIKRQGU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H30O11 |
| Molecular Weight | 530.50 g/mol |
| Exact Mass | 530.17881177 g/mol |
| Topological Polar Surface Area (TPSA) | 150.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.40 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 14,26-Dimethyl-11,18,23-trioxospiro[2,10,13,17,24-pentaoxapentacyclo[23.2.1.03,8.08,26.012,14]octacosa-4,19,21-triene-27,2'-oxirane]-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ff4fc940-85e5-11ee-abcd-75f2db0f88bb.jpg "2D Structure of 14,26-Dimethyl-11,18,23-trioxospiro[2,10,13,17,24-pentaoxapentacyclo[23.2.1.03,8.08,26.012,14]octacosa-4,19,21-triene-27,2'-oxirane]-5-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9498 | 94.98% |
| Caco-2 | - | 0.7596 | 75.96% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8119 | 81.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8494 | 84.94% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5650 | 56.50% |
| BSEP inhibitior | + | 0.9758 | 97.58% |
| P-glycoprotein inhibitior | + | 0.7854 | 78.54% |
| P-glycoprotein substrate | + | 0.7341 | 73.41% |
| CYP3A4 substrate | + | 0.6616 | 66.16% |
| 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 | - | 0.5798 | 57.98% |
| 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 | - | 0.9459 | 94.59% |
| Skin irritation | - | 0.6421 | 64.21% |
| Skin corrosion | - | 0.9264 | 92.64% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4208 | 42.08% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8452 | 84.52% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7062 | 70.62% |
| Acute Oral Toxicity (c) | I | 0.3505 | 35.05% |
| Estrogen receptor binding | + | 0.8329 | 83.29% |
| Androgen receptor binding | + | 0.7589 | 75.89% |
| Thyroid receptor binding | - | 0.5074 | 50.74% |
| Glucocorticoid receptor binding | + | 0.8073 | 80.73% |
| Aromatase binding | + | 0.7384 | 73.84% |
| PPAR gamma | + | 0.6572 | 65.72% |
| Honey bee toxicity | - | 0.7226 | 72.26% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.91% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.10% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.56% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.53% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.40% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.21% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.28% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.97% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.52% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.83% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.06% | 97.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.20% | 98.75% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.76% | 93.04% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.27% | 81.11% |
| CHEMBL5028 | O14672 | ADAM10 | 80.35% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163064910 |
| LOTUS | LTS0199142 |
| wikiData | Q104167439 |