Ilicicolinic acid D
| Internal ID | b02ff2f5-fd25-42ea-be28-41c5a4bfa5e8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 5-chloro-2,4-dihydroxy-3-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-6-methylbenzoic acid |
| SMILES (Canonical) | CC1=C(C(=C(C(=C1Cl)O)CC=C(C)CCC=C(C)CCCC(C)(C)O)O)C(=O)O |
| SMILES (Isomeric) | CC1=C(C(=C(C(=C1Cl)O)C/C=C(\C)/CC/C=C(\C)/CCCC(C)(C)O)O)C(=O)O |
| InChI | InChI=1S/C23H33ClO5/c1-14(10-7-13-23(4,5)29)8-6-9-15(2)11-12-17-20(25)18(22(27)28)16(3)19(24)21(17)26/h8,11,25-26,29H,6-7,9-10,12-13H2,1-5H3,(H,27,28)/b14-8+,15-11+ |
| InChI Key | YCTOLKGEIMWJTN-FVXNJELISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H33ClO5 |
| Molecular Weight | 425.00 g/mol |
| Exact Mass | 424.2016518 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 5.91 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| CHEMBL3361245 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9885 | 98.85% |
| Caco-2 | + | 0.5608 | 56.08% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8655 | 86.55% |
| OATP2B1 inhibitior | - | 0.5729 | 57.29% |
| OATP1B1 inhibitior | + | 0.7675 | 76.75% |
| OATP1B3 inhibitior | + | 0.8629 | 86.29% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8260 | 82.60% |
| P-glycoprotein inhibitior | - | 0.6583 | 65.83% |
| P-glycoprotein substrate | - | 0.7728 | 77.28% |
| CYP3A4 substrate | + | 0.5953 | 59.53% |
| CYP2C9 substrate | - | 0.8048 | 80.48% |
| CYP2D6 substrate | - | 0.8916 | 89.16% |
| CYP3A4 inhibition | - | 0.7911 | 79.11% |
| CYP2C9 inhibition | + | 0.5205 | 52.05% |
| CYP2C19 inhibition | - | 0.6245 | 62.45% |
| CYP2D6 inhibition | - | 0.9076 | 90.76% |
| CYP1A2 inhibition | - | 0.7127 | 71.27% |
| CYP2C8 inhibition | + | 0.4759 | 47.59% |
| CYP inhibitory promiscuity | - | 0.7158 | 71.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7733 | 77.33% |
| Carcinogenicity (trinary) | Non-required | 0.6393 | 63.93% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.8665 | 86.65% |
| Skin irritation | - | 0.6200 | 62.00% |
| Skin corrosion | - | 0.9401 | 94.01% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6966 | 69.66% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.6126 | 61.26% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7182 | 71.82% |
| Acute Oral Toxicity (c) | III | 0.4419 | 44.19% |
| Estrogen receptor binding | + | 0.7862 | 78.62% |
| Androgen receptor binding | - | 0.5538 | 55.38% |
| Thyroid receptor binding | + | 0.6632 | 66.32% |
| Glucocorticoid receptor binding | + | 0.7523 | 75.23% |
| Aromatase binding | + | 0.7319 | 73.19% |
| PPAR gamma | + | 0.8500 | 85.00% |
| Honey bee toxicity | - | 0.9259 | 92.59% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| 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 | 96.73% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.90% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.83% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.18% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.63% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.58% | 98.95% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 87.81% | 83.57% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.22% | 95.56% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 86.07% | 95.34% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.46% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.39% | 99.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.23% | 96.90% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 82.86% | 92.51% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.50% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.32% | 93.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.17% | 85.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.82% | 86.33% |
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 | 101910508 |
| LOTUS | LTS0241863 |
| wikiData | Q105346484 |