(6,7-dihydroxy-1,8a-dimethyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl) 6-(hydroxymethyl)octa-2,4-dienoate
| Internal ID | dfc432c7-0f54-4ccf-bbd4-4792cf6b5e08 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (6,7-dihydroxy-1,8a-dimethyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl) 6-(hydroxymethyl)octa-2,4-dienoate |
| SMILES (Canonical) | CCC(CO)C=CC=CC(=O)OC1C=CC2=CC(C(CC2(C1C)C)O)O |
| SMILES (Isomeric) | CCC(CO)C=CC=CC(=O)OC1C=CC2=CC(C(CC2(C1C)C)O)O |
| InChI | InChI=1S/C21H30O5/c1-4-15(13-22)7-5-6-8-20(25)26-19-10-9-16-11-17(23)18(24)12-21(16,3)14(19)2/h5-11,14-15,17-19,22-24H,4,12-13H2,1-3H3 |
| InChI Key | BFGGWRJEFCPXHU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O5 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.29 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | - | 0.5164 | 51.64% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7525 | 75.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8548 | 85.48% |
| OATP1B3 inhibitior | + | 0.9142 | 91.42% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6075 | 60.75% |
| P-glycoprotein inhibitior | - | 0.6331 | 63.31% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6410 | 64.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9023 | 90.23% |
| CYP3A4 inhibition | - | 0.7433 | 74.33% |
| CYP2C9 inhibition | - | 0.8524 | 85.24% |
| CYP2C19 inhibition | - | 0.8649 | 86.49% |
| CYP2D6 inhibition | - | 0.8890 | 88.90% |
| CYP1A2 inhibition | - | 0.7943 | 79.43% |
| CYP2C8 inhibition | - | 0.6528 | 65.28% |
| CYP inhibitory promiscuity | - | 0.8445 | 84.45% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6707 | 67.07% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9610 | 96.10% |
| Skin irritation | - | 0.6569 | 65.69% |
| Skin corrosion | - | 0.9487 | 94.87% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7402 | 74.02% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5669 | 56.69% |
| skin sensitisation | - | 0.7607 | 76.07% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8923 | 89.23% |
| Acute Oral Toxicity (c) | III | 0.5952 | 59.52% |
| Estrogen receptor binding | + | 0.6452 | 64.52% |
| Androgen receptor binding | - | 0.5448 | 54.48% |
| Thyroid receptor binding | - | 0.5342 | 53.42% |
| Glucocorticoid receptor binding | + | 0.6174 | 61.74% |
| Aromatase binding | + | 0.5306 | 53.06% |
| PPAR gamma | + | 0.5643 | 56.43% |
| Honey bee toxicity | - | 0.7993 | 79.93% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7255 | 72.55% |
| Fish aquatic toxicity | + | 0.9719 | 97.19% |
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 | 98.49% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.40% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.01% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.18% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.74% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.57% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.93% | 91.07% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.24% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.66% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.55% | 95.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.24% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.17% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.63% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.17% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.32% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163065846 |
| LOTUS | LTS0086400 |
| wikiData | Q103816703 |