1-[3-carboxy-2-hydroxy-2-[2-oxo-5-[(1E,5Z,8Z)-tetradeca-1,5,8-trienyl]oxolan-3-yl]propanoyl]oxypropane-1,2,3-tricarboxylic acid
| Internal ID | 6c60b146-ad6c-4a66-9f4b-a4d4a9ead45a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | 1-[3-carboxy-2-hydroxy-2-[2-oxo-5-[(1E,5Z,8Z)-tetradeca-1,5,8-trienyl]oxolan-3-yl]propanoyl]oxypropane-1,2,3-tricarboxylic acid |
| SMILES (Canonical) | CCCCCC=CCC=CCCC=CC1CC(C(=O)O1)C(CC(=O)O)(C(=O)OC(C(CC(=O)O)C(=O)O)C(=O)O)O |
| SMILES (Isomeric) | CCCCC/C=C\C/C=C\CC/C=C/C1CC(C(=O)O1)C(CC(=O)O)(C(=O)OC(C(CC(=O)O)C(=O)O)C(=O)O)O |
| InChI | InChI=1S/C28H38O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15-20(26(37)40-18)28(39,17-22(31)32)27(38)41-23(25(35)36)19(24(33)34)16-21(29)30/h6-7,9-10,13-14,18-20,23,39H,2-5,8,11-12,15-17H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36)/b7-6-,10-9-,14-13+ |
| InChI Key | SCNKZRBYVALSHS-OXXZWVFOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H38O13 |
| Molecular Weight | 582.60 g/mol |
| Exact Mass | 582.23124126 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.71 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 20 |
| 1-[3-carboxy-2-hydroxy-2-[2-oxo-5-[(1E,5Z,8Z)-tetradeca-1,5,8-trienyl]oxolan-3-yl]propanoyl]oxypropane-1,2,3-tricarboxylic acid |
![2D Structure of 1-[3-carboxy-2-hydroxy-2-[2-oxo-5-[(1E,5Z,8Z)-tetradeca-1,5,8-trienyl]oxolan-3-yl]propanoyl]oxypropane-1,2,3-tricarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/361084a0-8048-11ee-8dd2-09dec5dbd448.jpg "2D Structure of 1-[3-carboxy-2-hydroxy-2-[2-oxo-5-[(1E,5Z,8Z)-tetradeca-1,5,8-trienyl]oxolan-3-yl]propanoyl]oxypropane-1,2,3-tricarboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8854 | 88.54% |
| Caco-2 | - | 0.8864 | 88.64% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7510 | 75.10% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.7088 | 70.88% |
| OATP1B3 inhibitior | + | 0.9220 | 92.20% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8819 | 88.19% |
| P-glycoprotein inhibitior | + | 0.6862 | 68.62% |
| P-glycoprotein substrate | - | 0.5249 | 52.49% |
| CYP3A4 substrate | + | 0.6252 | 62.52% |
| CYP2C9 substrate | - | 0.8325 | 83.25% |
| CYP2D6 substrate | - | 0.8979 | 89.79% |
| CYP3A4 inhibition | - | 0.6474 | 64.74% |
| CYP2C9 inhibition | - | 0.8321 | 83.21% |
| CYP2C19 inhibition | - | 0.7145 | 71.45% |
| CYP2D6 inhibition | - | 0.9385 | 93.85% |
| CYP1A2 inhibition | - | 0.7499 | 74.99% |
| CYP2C8 inhibition | + | 0.5345 | 53.45% |
| CYP inhibitory promiscuity | - | 0.9212 | 92.12% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6743 | 67.43% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9178 | 91.78% |
| Skin irritation | + | 0.5614 | 56.14% |
| Skin corrosion | - | 0.8798 | 87.98% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5636 | 56.36% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5660 | 56.60% |
| skin sensitisation | - | 0.8758 | 87.58% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.5659 | 56.59% |
| Acute Oral Toxicity (c) | III | 0.4771 | 47.71% |
| Estrogen receptor binding | + | 0.8536 | 85.36% |
| Androgen receptor binding | + | 0.6579 | 65.79% |
| Thyroid receptor binding | - | 0.5748 | 57.48% |
| Glucocorticoid receptor binding | + | 0.6086 | 60.86% |
| Aromatase binding | - | 0.4942 | 49.42% |
| PPAR gamma | + | 0.6321 | 63.21% |
| Honey bee toxicity | - | 0.8964 | 89.64% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9645 | 96.45% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.09% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.95% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.38% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.78% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.14% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.50% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.59% | 86.33% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 86.44% | 95.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.03% | 97.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.32% | 93.04% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.88% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.20% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.06% | 99.23% |
| CHEMBL3776 | Q14790 | Caspase-8 | 83.01% | 97.06% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.45% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.38% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.71% | 100.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.38% | 94.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.18% | 96.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.85% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 80.05% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9894585 |
| LOTUS | LTS0096981 |
| wikiData | Q77573444 |