Tanzawaic acid K
| Internal ID | 6838e652-c3b5-4e3f-aa8c-c006d0b6538e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | (2E,4E)-5-[(1R,2R,4aR,6S,8R,8aS)-2-hydroxy-2,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]penta-2,4-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H26O3/c1-12-10-13(2)17-14(11-12)8-9-18(3,21)15(17)6-4-5-7-16(19)20/h4-9,12-15,17,21H,10-11H2,1-3H3,(H,19,20)/b6-4+,7-5+/t12-,13+,14-,15+,17-,18+/m0/s1 |
| InChI Key | XMRIILJKLXWFGU-FXQUFQRASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H26O3 |
| Molecular Weight | 290.40 g/mol |
| Exact Mass | 290.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.42 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| SCHEMBL18133681 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.6844 | 68.44% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6607 | 66.07% |
| OATP2B1 inhibitior | - | 0.8606 | 86.06% |
| OATP1B1 inhibitior | + | 0.9152 | 91.52% |
| OATP1B3 inhibitior | + | 0.9655 | 96.55% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7755 | 77.55% |
| P-glycoprotein inhibitior | - | 0.9121 | 91.21% |
| P-glycoprotein substrate | - | 0.7541 | 75.41% |
| CYP3A4 substrate | + | 0.5996 | 59.96% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.9134 | 91.34% |
| CYP3A4 inhibition | - | 0.8908 | 89.08% |
| CYP2C9 inhibition | - | 0.8634 | 86.34% |
| CYP2C19 inhibition | - | 0.9177 | 91.77% |
| CYP2D6 inhibition | - | 0.9539 | 95.39% |
| CYP1A2 inhibition | - | 0.8439 | 84.39% |
| CYP2C8 inhibition | - | 0.7422 | 74.22% |
| CYP inhibitory promiscuity | - | 0.8921 | 89.21% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8439 | 84.39% |
| Carcinogenicity (trinary) | Non-required | 0.5026 | 50.26% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9682 | 96.82% |
| Skin irritation | + | 0.5083 | 50.83% |
| Skin corrosion | - | 0.9524 | 95.24% |
| Ames mutagenesis | - | 0.6083 | 60.83% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6737 | 67.37% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5824 | 58.24% |
| skin sensitisation | + | 0.5339 | 53.39% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | + | 0.5054 | 50.54% |
| Nephrotoxicity | - | 0.7602 | 76.02% |
| Acute Oral Toxicity (c) | III | 0.7485 | 74.85% |
| Estrogen receptor binding | + | 0.5823 | 58.23% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.5447 | 54.47% |
| Glucocorticoid receptor binding | - | 0.5613 | 56.13% |
| Aromatase binding | + | 0.6257 | 62.57% |
| PPAR gamma | - | 0.4912 | 49.12% |
| Honey bee toxicity | - | 0.7245 | 72.45% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9882 | 98.82% |
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 | 93.66% | 96.09% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 88.03% | 92.51% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.69% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.55% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.38% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.21% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.09% | 91.19% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 83.69% | 97.64% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.97% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.96% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101341371 |
| LOTUS | LTS0231057 |
| wikiData | Q75066728 |