Ilicicolinol
| Internal ID | 4e58939f-fbe1-4a7b-94f2-4ee15d35958b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 4-chloro-2-[(E)-7,11-dihydroxy-3,7,11-trimethyldodec-2-enyl]-5-methylbenzene-1,3-diol |
| SMILES (Canonical) | CC1=CC(=C(C(=C1Cl)O)CC=C(C)CCCC(C)(CCCC(C)(C)O)O)O |
| SMILES (Isomeric) | CC1=CC(=C(C(=C1Cl)O)C/C=C(\C)/CCCC(C)(CCCC(C)(C)O)O)O |
| InChI | InChI=1S/C22H35ClO4/c1-15(8-6-12-22(5,27)13-7-11-21(3,4)26)9-10-17-18(24)14-16(2)19(23)20(17)25/h9,14,24-27H,6-8,10-13H2,1-5H3/b15-9+ |
| InChI Key | VAHLNGDYPAHVLF-OQLLNIDSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H35ClO4 |
| Molecular Weight | 399.00 g/mol |
| Exact Mass | 398.2223873 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.41 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9886 | 98.86% |
| Caco-2 | + | 0.6248 | 62.48% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8003 | 80.03% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.8029 | 80.29% |
| OATP1B3 inhibitior | + | 0.9122 | 91.22% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8379 | 83.79% |
| P-glycoprotein inhibitior | - | 0.6648 | 66.48% |
| P-glycoprotein substrate | - | 0.7758 | 77.58% |
| CYP3A4 substrate | + | 0.5656 | 56.56% |
| CYP2C9 substrate | - | 0.7970 | 79.70% |
| CYP2D6 substrate | - | 0.7041 | 70.41% |
| CYP3A4 inhibition | - | 0.6483 | 64.83% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.5761 | 57.61% |
| CYP2D6 inhibition | - | 0.8946 | 89.46% |
| CYP1A2 inhibition | - | 0.6814 | 68.14% |
| CYP2C8 inhibition | + | 0.5710 | 57.10% |
| CYP inhibitory promiscuity | + | 0.5188 | 51.88% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7589 | 75.89% |
| Carcinogenicity (trinary) | Non-required | 0.6765 | 67.65% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9255 | 92.55% |
| Skin irritation | - | 0.6447 | 64.47% |
| Skin corrosion | - | 0.9285 | 92.85% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8243 | 82.43% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.7176 | 71.76% |
| skin sensitisation | - | 0.5966 | 59.66% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.9345 | 93.45% |
| Acute Oral Toxicity (c) | III | 0.5104 | 51.04% |
| Estrogen receptor binding | + | 0.7820 | 78.20% |
| Androgen receptor binding | + | 0.6599 | 65.99% |
| Thyroid receptor binding | + | 0.7040 | 70.40% |
| Glucocorticoid receptor binding | + | 0.7296 | 72.96% |
| Aromatase binding | + | 0.8304 | 83.04% |
| PPAR gamma | + | 0.8671 | 86.71% |
| Honey bee toxicity | - | 0.9330 | 93.30% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.88% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.82% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.77% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.85% | 98.95% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.39% | 96.90% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 87.83% | 83.57% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.53% | 96.95% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 87.37% | 95.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.15% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.03% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.14% | 97.21% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.23% | 85.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.15% | 93.18% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.97% | 99.43% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.33% | 92.68% |
| CHEMBL5145 | P15056 | Serine/threonine-protein kinase B-raf | 80.26% | 97.90% |
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 | 139590950 |
| LOTUS | LTS0261688 |
| wikiData | Q105282720 |