8-(2,5,5,8a-Tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-2,6-dimethylocta-3,5-dienoic acid
| Internal ID | 8a393ab5-7511-49ba-8395-b28b6d8c26d6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 8-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-2,6-dimethylocta-3,5-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H38O2/c1-17(9-7-10-19(3)22(25)26)11-13-20-18(2)12-14-21-23(4,5)15-8-16-24(20,21)6/h7,9-10,19,21H,8,11-16H2,1-6H3,(H,25,26) |
| InChI Key | MCGZTMASYFHHQZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H38O2 |
| Molecular Weight | 358.60 g/mol |
| Exact Mass | 358.287180451 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 6.93 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.5795 | 57.95% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.3923 | 39.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8117 | 81.17% |
| OATP1B3 inhibitior | - | 0.4125 | 41.25% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9245 | 92.45% |
| P-glycoprotein inhibitior | - | 0.5260 | 52.60% |
| P-glycoprotein substrate | - | 0.7701 | 77.01% |
| CYP3A4 substrate | + | 0.6224 | 62.24% |
| CYP2C9 substrate | - | 0.6107 | 61.07% |
| CYP2D6 substrate | - | 0.8871 | 88.71% |
| CYP3A4 inhibition | - | 0.9114 | 91.14% |
| CYP2C9 inhibition | - | 0.8156 | 81.56% |
| CYP2C19 inhibition | - | 0.6770 | 67.70% |
| CYP2D6 inhibition | - | 0.9302 | 93.02% |
| CYP1A2 inhibition | - | 0.8964 | 89.64% |
| CYP2C8 inhibition | + | 0.4471 | 44.71% |
| CYP inhibitory promiscuity | - | 0.7799 | 77.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6663 | 66.63% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9271 | 92.71% |
| Skin irritation | - | 0.5396 | 53.96% |
| Skin corrosion | - | 0.9825 | 98.25% |
| Ames mutagenesis | - | 0.6661 | 66.61% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8190 | 81.90% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | + | 0.7467 | 74.67% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8578 | 85.78% |
| Acute Oral Toxicity (c) | III | 0.7842 | 78.42% |
| Estrogen receptor binding | + | 0.7069 | 70.69% |
| Androgen receptor binding | + | 0.5521 | 55.21% |
| Thyroid receptor binding | + | 0.7605 | 76.05% |
| Glucocorticoid receptor binding | + | 0.6762 | 67.62% |
| Aromatase binding | + | 0.7422 | 74.22% |
| PPAR gamma | + | 0.6900 | 69.00% |
| Honey bee toxicity | - | 0.8927 | 89.27% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.67% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.59% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.59% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.80% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.47% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.13% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.79% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.93% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.06% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.14% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.63% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.66% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.62% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 80.34% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74052058 |
| LOTUS | LTS0248663 |
| wikiData | Q105161197 |