4-[11-(2-Carboxyethyl)-13-(hydroxymethyl)-3,7,11,13-tetramethyl-9-oxo-14-oxatetracyclo[10.2.1.02,10.03,7]pentadec-2(10)-en-6-yl]pentanoic acid
| Internal ID | 9e6b6d70-6671-4aca-b518-6445388dc7c9 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Carbocyclic fatty acids |
| IUPAC Name | 4-[11-(2-carboxyethyl)-13-(hydroxymethyl)-3,7,11,13-tetramethyl-9-oxo-14-oxatetracyclo[10.2.1.02,10.03,7]pentadec-2(10)-en-6-yl]pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H40O7/c1-15(6-7-20(30)31)16-8-11-25(3)23-18-12-19(27(5,14-28)34-18)24(2,10-9-21(32)33)22(23)17(29)13-26(16,25)4/h15-16,18-19,28H,6-14H2,1-5H3,(H,30,31)(H,32,33) |
| InChI Key | IABFUGDOHOVCEJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O7 |
| Molecular Weight | 476.60 g/mol |
| Exact Mass | 476.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 4.22 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 4-[11-(2-Carboxyethyl)-13-(hydroxymethyl)-3,7,11,13-tetramethyl-9-oxo-14-oxatetracyclo[10.2.1.02,10.03,7]pentadec-2(10)-en-6-yl]pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4babefe0-8654-11ee-bd14-7b294837ba27.jpg "2D Structure of 4-[11-(2-Carboxyethyl)-13-(hydroxymethyl)-3,7,11,13-tetramethyl-9-oxo-14-oxatetracyclo[10.2.1.02,10.03,7]pentadec-2(10)-en-6-yl]pentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9850 | 98.50% |
| Caco-2 | - | 0.5705 | 57.05% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8292 | 82.92% |
| OATP2B1 inhibitior | - | 0.7147 | 71.47% |
| OATP1B1 inhibitior | + | 0.8522 | 85.22% |
| OATP1B3 inhibitior | + | 0.9591 | 95.91% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.6438 | 64.38% |
| BSEP inhibitior | + | 0.7535 | 75.35% |
| P-glycoprotein inhibitior | - | 0.4926 | 49.26% |
| P-glycoprotein substrate | - | 0.5510 | 55.10% |
| CYP3A4 substrate | + | 0.6778 | 67.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9027 | 90.27% |
| CYP3A4 inhibition | + | 0.5827 | 58.27% |
| CYP2C9 inhibition | - | 0.8098 | 80.98% |
| CYP2C19 inhibition | - | 0.8950 | 89.50% |
| CYP2D6 inhibition | - | 0.9362 | 93.62% |
| CYP1A2 inhibition | - | 0.8591 | 85.91% |
| CYP2C8 inhibition | - | 0.6765 | 67.65% |
| CYP inhibitory promiscuity | - | 0.8937 | 89.37% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4587 | 45.87% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9360 | 93.60% |
| Skin irritation | + | 0.6764 | 67.64% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | - | 0.6324 | 63.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4666 | 46.66% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5819 | 58.19% |
| skin sensitisation | - | 0.9218 | 92.18% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7093 | 70.93% |
| Acute Oral Toxicity (c) | III | 0.6178 | 61.78% |
| Estrogen receptor binding | + | 0.6784 | 67.84% |
| Androgen receptor binding | + | 0.7345 | 73.45% |
| Thyroid receptor binding | + | 0.5533 | 55.33% |
| Glucocorticoid receptor binding | + | 0.8069 | 80.69% |
| Aromatase binding | + | 0.7597 | 75.97% |
| PPAR gamma | + | 0.5269 | 52.69% |
| Honey bee toxicity | - | 0.7998 | 79.98% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.9866 | 98.66% |
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 | 96.50% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.37% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.20% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.61% | 96.61% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.68% | 98.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.02% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.98% | 93.04% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 89.88% | 92.26% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.93% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.62% | 91.19% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 87.14% | 89.23% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.93% | 98.10% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.72% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.70% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.51% | 100.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.97% | 85.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.96% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.91% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.62% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.39% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.15% | 90.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.26% | 96.90% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.99% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.95% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.11% | 99.17% |
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 | 72798766 |
| LOTUS | LTS0027986 |
| wikiData | Q104168555 |