[(1R,2R,4S,5R,6S,9S,10R,11S,13S)-10-chloro-2,11-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylbutanoate
| Internal ID | 60bd0d0b-3d2d-499f-97f1-644ba36adfe8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | [(1R,2R,4S,5R,6S,9S,10R,11S,13S)-10-chloro-2,11-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H29ClO7/c1-6-9(2)15(22)26-11-7-18(5,25)20-12(28-20)8-17(4,24)19(20,21)14-13(11)10(3)16(23)27-14/h9-14,24-25H,6-8H2,1-5H3/t9?,10-,11-,12-,13+,14-,17-,18+,19+,20+/m0/s1 |
| InChI Key | XMNJPMKZYYHSAJ-HELQHENCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H29ClO7 |
| Molecular Weight | 416.90 g/mol |
| Exact Mass | 416.1601810 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.55 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,4S,5R,6S,9S,10R,11S,13S)-10-chloro-2,11-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/abce0390-8143-11ee-bad8-adb474d7d86b.jpg "2D Structure of [(1R,2R,4S,5R,6S,9S,10R,11S,13S)-10-chloro-2,11-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9406 | 94.06% |
| Caco-2 | - | 0.6037 | 60.37% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4722 | 47.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8795 | 87.95% |
| OATP1B3 inhibitior | + | 0.8501 | 85.01% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6109 | 61.09% |
| P-glycoprotein inhibitior | - | 0.6071 | 60.71% |
| P-glycoprotein substrate | - | 0.5863 | 58.63% |
| CYP3A4 substrate | + | 0.6662 | 66.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8592 | 85.92% |
| CYP3A4 inhibition | - | 0.5383 | 53.83% |
| CYP2C9 inhibition | - | 0.7931 | 79.31% |
| CYP2C19 inhibition | - | 0.7545 | 75.45% |
| CYP2D6 inhibition | - | 0.9048 | 90.48% |
| CYP1A2 inhibition | - | 0.8406 | 84.06% |
| CYP2C8 inhibition | - | 0.7315 | 73.15% |
| CYP inhibitory promiscuity | - | 0.8993 | 89.93% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8001 | 80.01% |
| Carcinogenicity (trinary) | Non-required | 0.4239 | 42.39% |
| Eye corrosion | - | 0.9833 | 98.33% |
| Eye irritation | - | 0.9577 | 95.77% |
| Skin irritation | - | 0.6853 | 68.53% |
| Skin corrosion | - | 0.8813 | 88.13% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4922 | 49.22% |
| Micronuclear | - | 0.6041 | 60.41% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8196 | 81.96% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5156 | 51.56% |
| Acute Oral Toxicity (c) | III | 0.3930 | 39.30% |
| Estrogen receptor binding | + | 0.9054 | 90.54% |
| Androgen receptor binding | + | 0.7584 | 75.84% |
| Thyroid receptor binding | + | 0.7071 | 70.71% |
| Glucocorticoid receptor binding | + | 0.7348 | 73.48% |
| Aromatase binding | + | 0.6860 | 68.60% |
| PPAR gamma | + | 0.6458 | 64.58% |
| Honey bee toxicity | - | 0.7343 | 73.43% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5050 | 50.50% |
| Fish aquatic toxicity | + | 0.9253 | 92.53% |
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 | 97.80% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.28% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.30% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.59% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.98% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.70% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.72% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.69% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.17% | 96.47% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.69% | 96.61% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.53% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.06% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163073872 |
| LOTUS | LTS0091500 |
| wikiData | Q105331239 |