10'-hydroxyilicicolinic acid D
| Internal ID | 4b611516-03ec-48da-a853-e02a95bb1990 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 5-chloro-3-[(2E,6E,10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,4-dihydroxy-6-methylbenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H33ClO6/c1-13(7-6-8-14(2)10-12-17(25)23(4,5)30)9-11-16-20(26)18(22(28)29)15(3)19(24)21(16)27/h8-9,17,25-27,30H,6-7,10-12H2,1-5H3,(H,28,29)/b13-9+,14-8+/t17-/m0/s1 |
| InChI Key | ZQFWSYDTCLDZBG-WZEZXNNGSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C23H33ClO6 |
| Molecular Weight | 441.00 g/mol |
| Exact Mass | 440.1965665 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.89 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 10 |
| 10'-hydroxyilicicolinic acid D |
| BDBM50575138 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9768 | 97.68% |
| Caco-2 | - | 0.5851 | 58.51% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8622 | 86.22% |
| OATP2B1 inhibitior | - | 0.7161 | 71.61% |
| OATP1B1 inhibitior | + | 0.8045 | 80.45% |
| OATP1B3 inhibitior | + | 0.8680 | 86.80% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7992 | 79.92% |
| P-glycoprotein inhibitior | - | 0.6173 | 61.73% |
| P-glycoprotein substrate | - | 0.7419 | 74.19% |
| CYP3A4 substrate | + | 0.6056 | 60.56% |
| CYP2C9 substrate | - | 0.8069 | 80.69% |
| CYP2D6 substrate | - | 0.8782 | 87.82% |
| CYP3A4 inhibition | - | 0.8711 | 87.11% |
| CYP2C9 inhibition | - | 0.5613 | 56.13% |
| CYP2C19 inhibition | - | 0.6198 | 61.98% |
| CYP2D6 inhibition | - | 0.9003 | 90.03% |
| CYP1A2 inhibition | - | 0.7005 | 70.05% |
| CYP2C8 inhibition | - | 0.6363 | 63.63% |
| CYP inhibitory promiscuity | - | 0.8700 | 87.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7992 | 79.92% |
| Carcinogenicity (trinary) | Non-required | 0.6299 | 62.99% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9139 | 91.39% |
| Skin irritation | - | 0.6147 | 61.47% |
| Skin corrosion | - | 0.9312 | 93.12% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7499 | 74.99% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.6299 | 62.99% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6954 | 69.54% |
| Acute Oral Toxicity (c) | III | 0.5025 | 50.25% |
| Estrogen receptor binding | + | 0.7174 | 71.74% |
| Androgen receptor binding | - | 0.5473 | 54.73% |
| Thyroid receptor binding | + | 0.6735 | 67.35% |
| Glucocorticoid receptor binding | + | 0.7768 | 77.68% |
| Aromatase binding | + | 0.7270 | 72.70% |
| PPAR gamma | + | 0.8172 | 81.72% |
| Honey bee toxicity | - | 0.8830 | 88.30% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 97.38% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.02% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 95.02% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.88% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.36% | 91.11% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 91.13% | 98.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.61% | 93.56% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 85.82% | 95.34% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.43% | 96.95% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.01% | 96.90% |
| CHEMBL1795117 | Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 84.91% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.63% | 99.17% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.56% | 92.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.72% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.63% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.45% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.42% | 95.56% |
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 | 146684066 |
| LOTUS | LTS0183822 |
| wikiData | Q105381444 |