5-(1,4-Dihydroxy-2,2,6-trimethylcyclohexyl)-3-methylpenta-2,4-dienoic acid
| Internal ID | 619deb91-1e78-484e-b9b5-412bb38b1684 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Abscisic acids and derivatives |
| IUPAC Name | 5-(1,4-dihydroxy-2,2,6-trimethylcyclohexyl)-3-methylpenta-2,4-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-7,11-12,16,19H,8-9H2,1-4H3,(H,17,18) |
| InChI Key | XABKJZWWYZHMSK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O4 |
| Molecular Weight | 268.35 g/mol |
| Exact Mass | 268.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.12 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9890 | 98.90% |
| Caco-2 | + | 0.6098 | 60.98% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8414 | 84.14% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.9248 | 92.48% |
| OATP1B3 inhibitior | + | 0.9437 | 94.37% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6688 | 66.88% |
| P-glycoprotein inhibitior | - | 0.9636 | 96.36% |
| P-glycoprotein substrate | - | 0.6283 | 62.83% |
| CYP3A4 substrate | + | 0.6127 | 61.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9125 | 91.25% |
| CYP3A4 inhibition | - | 0.9497 | 94.97% |
| CYP2C9 inhibition | - | 0.9055 | 90.55% |
| CYP2C19 inhibition | - | 0.9064 | 90.64% |
| CYP2D6 inhibition | - | 0.9607 | 96.07% |
| CYP1A2 inhibition | - | 0.9658 | 96.58% |
| CYP2C8 inhibition | - | 0.9313 | 93.13% |
| CYP inhibitory promiscuity | - | 0.9623 | 96.23% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8156 | 81.56% |
| Carcinogenicity (trinary) | Non-required | 0.6123 | 61.23% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.8843 | 88.43% |
| Skin irritation | - | 0.5726 | 57.26% |
| Skin corrosion | - | 0.9641 | 96.41% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7627 | 76.27% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5792 | 57.92% |
| skin sensitisation | + | 0.7559 | 75.59% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7917 | 79.17% |
| Acute Oral Toxicity (c) | III | 0.6876 | 68.76% |
| Estrogen receptor binding | - | 0.5060 | 50.60% |
| Androgen receptor binding | - | 0.5359 | 53.59% |
| Thyroid receptor binding | + | 0.6342 | 63.42% |
| Glucocorticoid receptor binding | + | 0.7029 | 70.29% |
| Aromatase binding | + | 0.5473 | 54.73% |
| PPAR gamma | - | 0.4852 | 48.52% |
| Honey bee toxicity | - | 0.7856 | 78.56% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9710 | 97.10% |
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 | 95.30% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.18% | 83.82% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 93.86% | 91.67% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 92.19% | 95.00% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 90.49% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.88% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.67% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.13% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.75% | 91.19% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 84.55% | 95.69% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.21% | 96.95% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 82.14% | 97.64% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 54458709 |
| LOTUS | LTS0171596 |
| wikiData | Q104200790 |