(9,10,14-Trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl) 2-methylbutanoate
| Internal ID | 52455628-4355-491c-9c43-c6c3e671e47b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | (9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl) 2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O8/c1-6-8(2)16(21)26-10-7-18(4,23)20(25)13(19(5,24)14-15(20)28-14)12-11(10)9(3)17(22)27-12/h8-15,23-25H,6-7H2,1-5H3 |
| InChI Key | BNSRRGINQVIFFG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O8 |
| Molecular Weight | 398.40 g/mol |
| Exact Mass | 398.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.16 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (9,10,14-Trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl) 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/e41a9f50-8554-11ee-b5b9-31dcfee6604c.jpg "2D Structure of (9,10,14-Trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl) 2-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7730 | 77.30% |
| Caco-2 | - | 0.6974 | 69.74% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4872 | 48.72% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.8752 | 87.52% |
| OATP1B3 inhibitior | + | 0.9157 | 91.57% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7324 | 73.24% |
| P-glycoprotein inhibitior | - | 0.6638 | 66.38% |
| P-glycoprotein substrate | - | 0.5868 | 58.68% |
| CYP3A4 substrate | + | 0.6426 | 64.26% |
| CYP2C9 substrate | - | 0.8063 | 80.63% |
| CYP2D6 substrate | - | 0.8675 | 86.75% |
| CYP3A4 inhibition | - | 0.5775 | 57.75% |
| CYP2C9 inhibition | - | 0.8829 | 88.29% |
| CYP2C19 inhibition | - | 0.8472 | 84.72% |
| CYP2D6 inhibition | - | 0.9459 | 94.59% |
| CYP1A2 inhibition | - | 0.8811 | 88.11% |
| CYP2C8 inhibition | - | 0.8303 | 83.03% |
| CYP inhibitory promiscuity | - | 0.9682 | 96.82% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5766 | 57.66% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.9416 | 94.16% |
| Skin irritation | - | 0.7089 | 70.89% |
| Skin corrosion | - | 0.8881 | 88.81% |
| Ames mutagenesis | - | 0.5954 | 59.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3866 | 38.66% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.7275 | 72.75% |
| skin sensitisation | - | 0.8217 | 82.17% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.4546 | 45.46% |
| Acute Oral Toxicity (c) | III | 0.5413 | 54.13% |
| Estrogen receptor binding | + | 0.8861 | 88.61% |
| Androgen receptor binding | + | 0.6468 | 64.68% |
| Thyroid receptor binding | + | 0.6484 | 64.84% |
| Glucocorticoid receptor binding | + | 0.5862 | 58.62% |
| Aromatase binding | + | 0.6370 | 63.70% |
| PPAR gamma | + | 0.6555 | 65.55% |
| Honey bee toxicity | - | 0.8304 | 83.04% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5350 | 53.50% |
| Fish aquatic toxicity | + | 0.6764 | 67.64% |
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 | 97.49% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.37% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.82% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.62% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.87% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.30% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.49% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.19% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.98% | 96.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.67% | 97.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.00% | 83.82% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.98% | 95.89% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.69% | 93.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.67% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.65% | 95.56% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.14% | 92.68% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.63% | 92.50% |
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 | 162917722 |
| LOTUS | LTS0086218 |
| wikiData | Q104939008 |