2-[3-[10-(5-Hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl)undeca-1,3,5,7,9-pentaenyl]-3,4-dimethyl-5-oxooxolan-2-yl]propanoic acid
| Internal ID | 09f38c64-7025-4e69-ba6a-4b344a03a043 |
| Taxonomy | Organoheterocyclic compounds > Pyrans |
| IUPAC Name | 2-[3-[10-(5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl)undeca-1,3,5,7,9-pentaenyl]-3,4-dimethyl-5-oxooxolan-2-yl]propanoic acid |
| SMILES (Canonical) | CC1C(=O)OC(C1(C)C=CC=CC=CC=CC=C(C)C2C(=CC(C(O2)C)(C)O)C)C(C)C(=O)O |
| SMILES (Isomeric) | CC1C(=O)OC(C1(C)C=CC=CC=CC=CC=C(C)C2C(=CC(C(O2)C)(C)O)C)C(C)C(=O)O |
| InChI | InChI=1S/C28H38O6/c1-18(23-19(2)17-28(7,32)22(5)33-23)15-13-11-9-8-10-12-14-16-27(6)21(4)26(31)34-24(27)20(3)25(29)30/h8-17,20-24,32H,1-7H3,(H,29,30) |
| InChI Key | WOZGFQDYQZKOGP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O6 |
| Molecular Weight | 470.60 g/mol |
| Exact Mass | 470.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.93 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-[3-[10-(5-Hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl)undeca-1,3,5,7,9-pentaenyl]-3,4-dimethyl-5-oxooxolan-2-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/63c80600-861f-11ee-9e4a-e590767e9d81.jpg "2D Structure of 2-[3-[10-(5-Hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl)undeca-1,3,5,7,9-pentaenyl]-3,4-dimethyl-5-oxooxolan-2-yl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8956 | 89.56% |
| Caco-2 | - | 0.7147 | 71.47% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7921 | 79.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8500 | 85.00% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7705 | 77.05% |
| P-glycoprotein inhibitior | + | 0.6535 | 65.35% |
| P-glycoprotein substrate | - | 0.6646 | 66.46% |
| CYP3A4 substrate | + | 0.6260 | 62.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9034 | 90.34% |
| CYP3A4 inhibition | - | 0.9052 | 90.52% |
| CYP2C9 inhibition | - | 0.9089 | 90.89% |
| CYP2C19 inhibition | - | 0.8946 | 89.46% |
| CYP2D6 inhibition | - | 0.9586 | 95.86% |
| CYP1A2 inhibition | - | 0.9046 | 90.46% |
| CYP2C8 inhibition | - | 0.8373 | 83.73% |
| CYP inhibitory promiscuity | - | 0.8612 | 86.12% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9128 | 91.28% |
| Carcinogenicity (trinary) | Danger | 0.4725 | 47.25% |
| Eye corrosion | - | 0.9579 | 95.79% |
| Eye irritation | - | 0.9398 | 93.98% |
| Skin irritation | - | 0.5113 | 51.13% |
| Skin corrosion | - | 0.8726 | 87.26% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7248 | 72.48% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.7032 | 70.32% |
| skin sensitisation | - | 0.7519 | 75.19% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.5536 | 55.36% |
| Acute Oral Toxicity (c) | III | 0.5481 | 54.81% |
| Estrogen receptor binding | + | 0.7664 | 76.64% |
| Androgen receptor binding | + | 0.6706 | 67.06% |
| Thyroid receptor binding | + | 0.7039 | 70.39% |
| Glucocorticoid receptor binding | + | 0.7314 | 73.14% |
| Aromatase binding | + | 0.6803 | 68.03% |
| PPAR gamma | + | 0.6444 | 64.44% |
| Honey bee toxicity | - | 0.8917 | 89.17% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8028 | 80.28% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.86% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.29% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.85% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.56% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.46% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.76% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.50% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.95% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.31% | 94.80% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.16% | 94.73% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 82.22% | 95.64% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.95% | 80.00% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 81.04% | 95.48% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.09% | 100.00% |
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 | 163063512 |
| LOTUS | LTS0266934 |
| wikiData | Q104200481 |