6-(2-Carboxy-3-hydroxyprop-1-enyl)-2-(chloromethyl)-2-hydroxy-5-propan-2-ylcyclohexane-1-carboxylic acid
| Internal ID | cd898aba-5feb-4d3e-a32a-1520e3212833 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 6-(2-carboxy-3-hydroxyprop-1-enyl)-2-(chloromethyl)-2-hydroxy-5-propan-2-ylcyclohexane-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H23ClO6/c1-8(2)10-3-4-15(22,7-16)12(14(20)21)11(10)5-9(6-17)13(18)19/h5,8,10-12,17,22H,3-4,6-7H2,1-2H3,(H,18,19)(H,20,21) |
| InChI Key | XDRASELQBRTOKW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H23ClO6 |
| Molecular Weight | 334.79 g/mol |
| Exact Mass | 334.1183161 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.34 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9185 | 91.85% |
| Caco-2 | - | 0.6027 | 60.27% |
| Blood Brain Barrier | + | 0.6024 | 60.24% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8850 | 88.50% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.9299 | 92.99% |
| OATP1B3 inhibitior | + | 0.8922 | 89.22% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | + | 0.5317 | 53.17% |
| BSEP inhibitior | - | 0.8711 | 87.11% |
| P-glycoprotein inhibitior | - | 0.9091 | 90.91% |
| P-glycoprotein substrate | - | 0.7933 | 79.33% |
| CYP3A4 substrate | + | 0.5917 | 59.17% |
| CYP2C9 substrate | - | 0.7709 | 77.09% |
| CYP2D6 substrate | - | 0.9147 | 91.47% |
| CYP3A4 inhibition | - | 0.8999 | 89.99% |
| CYP2C9 inhibition | - | 0.7799 | 77.99% |
| CYP2C19 inhibition | - | 0.8500 | 85.00% |
| CYP2D6 inhibition | - | 0.8846 | 88.46% |
| CYP1A2 inhibition | - | 0.8835 | 88.35% |
| CYP2C8 inhibition | - | 0.9097 | 90.97% |
| CYP inhibitory promiscuity | - | 0.9402 | 94.02% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.8471 | 84.71% |
| Carcinogenicity (trinary) | Non-required | 0.6557 | 65.57% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.8800 | 88.00% |
| Skin irritation | - | 0.6926 | 69.26% |
| Skin corrosion | - | 0.9338 | 93.38% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6779 | 67.79% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7210 | 72.10% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6170 | 61.70% |
| Acute Oral Toxicity (c) | III | 0.6714 | 67.14% |
| Estrogen receptor binding | + | 0.5847 | 58.47% |
| Androgen receptor binding | + | 0.5467 | 54.67% |
| Thyroid receptor binding | + | 0.6722 | 67.22% |
| Glucocorticoid receptor binding | + | 0.7108 | 71.08% |
| Aromatase binding | - | 0.6400 | 64.00% |
| PPAR gamma | - | 0.4941 | 49.41% |
| Honey bee toxicity | - | 0.7778 | 77.78% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6552 | 65.52% |
| Fish aquatic toxicity | + | 0.9431 | 94.31% |
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 | 93.48% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.60% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.95% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.00% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.86% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.40% | 98.95% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 86.10% | 86.67% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.92% | 96.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.17% | 98.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.68% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.98% | 91.19% |
| CHEMBL268 | P43235 | Cathepsin K | 82.16% | 96.85% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.14% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.80% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162814285 |
| LOTUS | LTS0237775 |
| wikiData | Q104200871 |