[(1S,5S,6S,7S)-10-[[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-5-(hydroxymethyl)-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-7-yl] 3-methylbutanoate
| Internal ID | e7e4a3c3-7e87-4a94-9182-0dcee067df50 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | [(1S,5S,6S,7S)-10-[[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-5-(hydroxymethyl)-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-7-yl] 3-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O11/c1-9(2)3-13(25)31-19-15-14(17-18(32-17)21(15,27)8-23)10(6-28-19)7-29-20-16(26)12(24)4-11(5-22)30-20/h6,9,11-12,14-20,22-24,26-27H,3-5,7-8H2,1-2H3/t11-,12-,14+,15+,16+,17?,18?,19-,20+,21+/m0/s1 |
| InChI Key | MVGRLUFDUYUKBV-MOVZCFDQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O11 |
| Molecular Weight | 460.50 g/mol |
| Exact Mass | 460.19446183 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | -2.30 |
| Atomic LogP (AlogP) | -1.60 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [(1S,5S,6S,7S)-10-[[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-5-(hydroxymethyl)-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-7-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/07/58a06590-253e-11ee-943e-898c0f3919c6.jpg "2D Structure of [(1S,5S,6S,7S)-10-[[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-5-(hydroxymethyl)-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-7-yl] 3-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8336 | 83.36% |
| Caco-2 | - | 0.7569 | 75.69% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.7313 | 73.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8579 | 85.79% |
| OATP1B3 inhibitior | + | 0.9287 | 92.87% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8240 | 82.40% |
| P-glycoprotein inhibitior | - | 0.6441 | 64.41% |
| P-glycoprotein substrate | + | 0.5631 | 56.31% |
| CYP3A4 substrate | + | 0.6515 | 65.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8753 | 87.53% |
| CYP3A4 inhibition | - | 0.9135 | 91.35% |
| CYP2C9 inhibition | - | 0.8311 | 83.11% |
| CYP2C19 inhibition | - | 0.7989 | 79.89% |
| CYP2D6 inhibition | - | 0.8785 | 87.85% |
| CYP1A2 inhibition | - | 0.8419 | 84.19% |
| CYP2C8 inhibition | - | 0.6075 | 60.75% |
| CYP inhibitory promiscuity | - | 0.8523 | 85.23% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6122 | 61.22% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9402 | 94.02% |
| Skin irritation | - | 0.7345 | 73.45% |
| Skin corrosion | - | 0.9369 | 93.69% |
| Ames mutagenesis | + | 0.5618 | 56.18% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3929 | 39.29% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5519 | 55.19% |
| skin sensitisation | - | 0.7885 | 78.85% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.7110 | 71.10% |
| Acute Oral Toxicity (c) | I | 0.4946 | 49.46% |
| Estrogen receptor binding | + | 0.6347 | 63.47% |
| Androgen receptor binding | + | 0.6236 | 62.36% |
| Thyroid receptor binding | - | 0.5785 | 57.85% |
| Glucocorticoid receptor binding | + | 0.5831 | 58.31% |
| Aromatase binding | + | 0.5957 | 59.57% |
| PPAR gamma | - | 0.5652 | 56.52% |
| Honey bee toxicity | - | 0.7468 | 74.68% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.7807 | 78.07% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.79% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.72% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.47% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.49% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.43% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.04% | 97.21% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.90% | 91.07% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.79% | 97.79% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.65% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.26% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.73% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.31% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.28% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.64% | 95.89% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.89% | 92.32% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.25% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.19% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.05% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.65% | 94.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.35% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.28% | 100.00% |
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