2-Hydroxy-4-tridecyl-5,14-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
| Internal ID | ff402070-0bb0-4195-b8e0-cb7f100fa174 |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | 2-hydroxy-4-tridecyl-5,14-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one |
| SMILES (Canonical) | CCCCCCCCCCCCCC1CC(CC2(O1)CC3(C=CC(=O)C=C3)OC2)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCC1CC(CC2(O1)CC3(C=CC(=O)C=C3)OC2)O |
| InChI | InChI=1S/C26H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-18-23(28)19-26(30-24)20-25(29-21-26)16-14-22(27)15-17-25/h14-17,23-24,28H,2-13,18-21H2,1H3 |
| InChI Key | PQIGSVPFTWKKNS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H42O4 |
| Molecular Weight | 418.60 g/mol |
| Exact Mass | 418.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 5.82 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of 2-Hydroxy-4-tridecyl-5,14-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-hydroxy-4-tridecyl-514-dioxadispiro515826pentadeca-912-dien-11-one.jpg "2D Structure of 2-Hydroxy-4-tridecyl-5,14-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9834 | 98.34% |
| Caco-2 | - | 0.6411 | 64.11% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7009 | 70.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9062 | 90.62% |
| OATP1B3 inhibitior | + | 0.9327 | 93.27% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6564 | 65.64% |
| BSEP inhibitior | + | 0.7946 | 79.46% |
| P-glycoprotein inhibitior | - | 0.5532 | 55.32% |
| P-glycoprotein substrate | + | 0.5192 | 51.92% |
| CYP3A4 substrate | + | 0.6078 | 60.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8360 | 83.60% |
| CYP3A4 inhibition | - | 0.8639 | 86.39% |
| CYP2C9 inhibition | - | 0.8977 | 89.77% |
| CYP2C19 inhibition | - | 0.8464 | 84.64% |
| CYP2D6 inhibition | - | 0.9310 | 93.10% |
| CYP1A2 inhibition | - | 0.8811 | 88.11% |
| CYP2C8 inhibition | - | 0.5802 | 58.02% |
| CYP inhibitory promiscuity | - | 0.9282 | 92.82% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5655 | 56.55% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.7431 | 74.31% |
| Skin irritation | - | 0.5302 | 53.02% |
| Skin corrosion | - | 0.9331 | 93.31% |
| Ames mutagenesis | - | 0.8578 | 85.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4544 | 45.44% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5019 | 50.19% |
| skin sensitisation | - | 0.8673 | 86.73% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5921 | 59.21% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5540 | 55.40% |
| Acute Oral Toxicity (c) | III | 0.5905 | 59.05% |
| Estrogen receptor binding | + | 0.8453 | 84.53% |
| Androgen receptor binding | + | 0.5434 | 54.34% |
| Thyroid receptor binding | - | 0.5494 | 54.94% |
| Glucocorticoid receptor binding | - | 0.5299 | 52.99% |
| Aromatase binding | - | 0.5370 | 53.70% |
| PPAR gamma | - | 0.5789 | 57.89% |
| Honey bee toxicity | - | 0.9276 | 92.76% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.7752 | 77.52% |
| Fish aquatic toxicity | + | 0.8709 | 87.09% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.66% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.38% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.36% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.34% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.58% | 97.79% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.27% | 89.34% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.48% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.32% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.89% | 99.23% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.91% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.49% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.10% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.77% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.53% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.80% | 94.73% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.94% | 92.86% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.90% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.85% | 96.90% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.78% | 94.45% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.52% | 97.28% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163074163 |
| LOTUS | LTS0060358 |
| wikiData | Q105213245 |