(+)-Ethyl homononactyl nonactate
| Internal ID | a65221b0-90f1-4f84-85c4-8550604bf1c5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | [(2S)-1-[(2S,5R)-5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxolan-2-yl]butan-2-yl] (2S)-2-[(2S,5R)-5-[(2R)-2-hydroxypropyl]oxolan-2-yl]propanoate |
| SMILES (Canonical) | CCC(CC1CCC(O1)C(C)C(=O)OCC)OC(=O)C(C)C2CCC(O2)CC(C)O |
| SMILES (Isomeric) | CC[C@@H](C[C@@H]1CC[C@@H](O1)[C@@H](C)C(=O)OCC)OC(=O)[C@@H](C)[C@@H]2CC[C@@H](O2)C[C@@H](C)O |
| InChI | InChI=1S/C23H40O7/c1-6-17(13-19-9-11-20(29-19)15(4)22(25)27-7-2)30-23(26)16(5)21-10-8-18(28-21)12-14(3)24/h14-21,24H,6-13H2,1-5H3/t14-,15-,16+,17+,18-,19+,20-,21+/m1/s1 |
| InChI Key | ZVKREMVFSQFIJJ-OJCIERFFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H40O7 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.40 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9568 | 95.68% |
| Caco-2 | - | 0.5912 | 59.12% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7613 | 76.13% |
| OATP2B1 inhibitior | - | 0.8619 | 86.19% |
| OATP1B1 inhibitior | + | 0.9159 | 91.59% |
| OATP1B3 inhibitior | + | 0.9263 | 92.63% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.6445 | 64.45% |
| P-glycoprotein inhibitior | + | 0.5998 | 59.98% |
| P-glycoprotein substrate | - | 0.8686 | 86.86% |
| CYP3A4 substrate | + | 0.5774 | 57.74% |
| CYP2C9 substrate | - | 0.7874 | 78.74% |
| CYP2D6 substrate | - | 0.8522 | 85.22% |
| CYP3A4 inhibition | - | 0.5781 | 57.81% |
| CYP2C9 inhibition | - | 0.7806 | 78.06% |
| CYP2C19 inhibition | - | 0.8392 | 83.92% |
| CYP2D6 inhibition | - | 0.9191 | 91.91% |
| CYP1A2 inhibition | - | 0.8389 | 83.89% |
| CYP2C8 inhibition | - | 0.8653 | 86.53% |
| CYP inhibitory promiscuity | - | 0.9012 | 90.12% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6733 | 67.33% |
| Eye corrosion | - | 0.9401 | 94.01% |
| Eye irritation | - | 0.8467 | 84.67% |
| Skin irritation | - | 0.7240 | 72.40% |
| Skin corrosion | - | 0.9446 | 94.46% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6229 | 62.29% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5551 | 55.51% |
| skin sensitisation | - | 0.9247 | 92.47% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.6537 | 65.37% |
| Acute Oral Toxicity (c) | III | 0.6718 | 67.18% |
| Estrogen receptor binding | + | 0.7664 | 76.64% |
| Androgen receptor binding | + | 0.5610 | 56.10% |
| Thyroid receptor binding | - | 0.5281 | 52.81% |
| Glucocorticoid receptor binding | + | 0.7547 | 75.47% |
| Aromatase binding | + | 0.5361 | 53.61% |
| PPAR gamma | - | 0.5163 | 51.63% |
| Honey bee toxicity | - | 0.9098 | 90.98% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.8989 | 89.89% |
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 | 94.91% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.62% | 96.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.03% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.75% | 96.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.27% | 96.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.76% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.54% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.70% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.59% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.57% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.55% | 93.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.96% | 92.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.85% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.58% | 99.17% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.32% | 97.47% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.83% | 82.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.88% | 94.45% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.87% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.54% | 92.62% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.08% | 96.21% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.53% | 94.33% |
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 | 139588074 |
| LOTUS | LTS0008059 |
| wikiData | Q105384359 |