tanzawaic acid Q
| Internal ID | 05dbbae4-f390-49bb-b7ca-00be1520dff9 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | (2E,4E)-5-[(1R,4S,4aS,6S,8R,8aR)-4-hydroxy-2,6,8-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H26O3/c1-11-8-13(3)18-14(6-4-5-7-17(20)21)12(2)10-16(19)15(18)9-11/h4-7,10-11,13-16,18-19H,8-9H2,1-3H3,(H,20,21)/b6-4+,7-5+/t11-,13+,14-,15+,16+,18+/m0/s1 |
| InChI Key | IAHHBCJGIPEJRS-QMVQBUPGSA-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 | 3.40 |
| Atomic LogP (AlogP) | 3.42 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7381 | 73.81% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7444 | 74.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9114 | 91.14% |
| OATP1B3 inhibitior | + | 0.9360 | 93.60% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8112 | 81.12% |
| P-glycoprotein inhibitior | - | 0.9259 | 92.59% |
| P-glycoprotein substrate | - | 0.7223 | 72.23% |
| CYP3A4 substrate | + | 0.5444 | 54.44% |
| CYP2C9 substrate | - | 0.8100 | 81.00% |
| CYP2D6 substrate | - | 0.9005 | 90.05% |
| CYP3A4 inhibition | - | 0.8662 | 86.62% |
| CYP2C9 inhibition | - | 0.8592 | 85.92% |
| CYP2C19 inhibition | - | 0.9028 | 90.28% |
| CYP2D6 inhibition | - | 0.9213 | 92.13% |
| CYP1A2 inhibition | - | 0.8348 | 83.48% |
| CYP2C8 inhibition | - | 0.8015 | 80.15% |
| CYP inhibitory promiscuity | - | 0.7519 | 75.19% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8350 | 83.50% |
| Carcinogenicity (trinary) | Non-required | 0.5105 | 51.05% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9709 | 97.09% |
| Skin irritation | - | 0.5847 | 58.47% |
| Skin corrosion | - | 0.9714 | 97.14% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6741 | 67.41% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | + | 0.6291 | 62.91% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7071 | 70.71% |
| Acute Oral Toxicity (c) | III | 0.6070 | 60.70% |
| Estrogen receptor binding | + | 0.5370 | 53.70% |
| Androgen receptor binding | + | 0.5931 | 59.31% |
| Thyroid receptor binding | - | 0.6075 | 60.75% |
| Glucocorticoid receptor binding | - | 0.7663 | 76.63% |
| Aromatase binding | - | 0.6400 | 64.00% |
| PPAR gamma | - | 0.7186 | 71.86% |
| Honey bee toxicity | - | 0.8123 | 81.23% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9935 | 99.35% |
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 | 96.51% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.90% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.19% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.86% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.61% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.97% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.67% | 97.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.14% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.51% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 139590342 |
| LOTUS | LTS0152310 |
| wikiData | Q105036111 |