(2,10,11-Trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl) 3-methylbutanoate
| Internal ID | 8f8bb283-1203-48c7-8354-565fc6c317ce |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | (2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl) 3-methylbutanoate |
| SMILES (Canonical) | CC1C2C(CC(C34C(O3)CC(C4(C2OC1=O)O)(C)O)(C)O)OC(=O)CC(C)C |
| SMILES (Isomeric) | CC1C2C(CC(C34C(O3)CC(C4(C2OC1=O)O)(C)O)(C)O)OC(=O)CC(C)C |
| InChI | InChI=1S/C20H30O8/c1-9(2)6-13(21)26-11-7-18(5,24)20-12(28-20)8-17(4,23)19(20,25)15-14(11)10(3)16(22)27-15/h9-12,14-15,23-25H,6-8H2,1-5H3 |
| InChI Key | BDZHFCAKQIOKHS-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 | 0.10 |
| Atomic LogP (AlogP) | 0.30 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (2,10,11-Trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl) 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/bae2c2c0-881f-11ee-8453-adb01c9eb4cb.jpg "2D Structure of (2,10,11-Trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl) 3-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6191 | 61.91% |
| Caco-2 | - | 0.7125 | 71.25% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5967 | 59.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8793 | 87.93% |
| OATP1B3 inhibitior | + | 0.9100 | 91.00% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8068 | 80.68% |
| P-glycoprotein inhibitior | - | 0.6782 | 67.82% |
| P-glycoprotein substrate | + | 0.5142 | 51.42% |
| CYP3A4 substrate | + | 0.6457 | 64.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8612 | 86.12% |
| CYP3A4 inhibition | - | 0.5581 | 55.81% |
| CYP2C9 inhibition | - | 0.8443 | 84.43% |
| CYP2C19 inhibition | - | 0.8433 | 84.33% |
| CYP2D6 inhibition | - | 0.9352 | 93.52% |
| CYP1A2 inhibition | - | 0.8813 | 88.13% |
| CYP2C8 inhibition | - | 0.8534 | 85.34% |
| CYP inhibitory promiscuity | - | 0.9656 | 96.56% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6053 | 60.53% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9367 | 93.67% |
| Skin irritation | - | 0.7141 | 71.41% |
| Skin corrosion | - | 0.9061 | 90.61% |
| Ames mutagenesis | + | 0.5246 | 52.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5543 | 55.43% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6022 | 60.22% |
| skin sensitisation | - | 0.8349 | 83.49% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5282 | 52.82% |
| Acute Oral Toxicity (c) | III | 0.3758 | 37.58% |
| Estrogen receptor binding | + | 0.8135 | 81.35% |
| Androgen receptor binding | + | 0.7270 | 72.70% |
| Thyroid receptor binding | + | 0.6599 | 65.99% |
| Glucocorticoid receptor binding | + | 0.6616 | 66.16% |
| Aromatase binding | + | 0.6269 | 62.69% |
| PPAR gamma | - | 0.4900 | 49.00% |
| Honey bee toxicity | - | 0.8110 | 81.10% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5850 | 58.50% |
| Fish aquatic toxicity | + | 0.8133 | 81.33% |
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 | 97.73% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.16% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.61% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.14% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.98% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.83% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.79% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.08% | 98.95% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 87.10% | 94.66% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.67% | 96.47% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.86% | 90.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.80% | 97.79% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.25% | 97.14% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.94% | 97.28% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.87% | 99.23% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.36% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14021395 |
| LOTUS | LTS0170121 |
| wikiData | Q104932529 |