Tanzawaic acid N
| Internal ID | 4c75bd79-6a25-4a26-a96e-dfed3d533a9c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | (2E,4E)-5-[(1S,2S,4aR,6S,8R,8aS)-6-(acetyloxymethyl)-2,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoic acid |
| SMILES (Canonical) | CC1CC(CC2C1C(C(C=C2)C)C=CC=CC(=O)O)COC(=O)C |
| SMILES (Isomeric) | C[C@@H]1C[C@@H](C[C@H]2[C@H]1[C@H]([C@H](C=C2)C)/C=C/C=C/C(=O)O)COC(=O)C |
| InChI | InChI=1S/C20H28O4/c1-13-8-9-17-11-16(12-24-15(3)21)10-14(2)20(17)18(13)6-4-5-7-19(22)23/h4-9,13-14,16-18,20H,10-12H2,1-3H3,(H,22,23)/b6-4+,7-5+/t13-,14+,16-,17-,18-,20-/m0/s1 |
| InChI Key | FNGOIISIZQTTTM-WFJHGLDVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.85 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | + | 0.6025 | 60.25% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6756 | 67.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8866 | 88.66% |
| OATP1B3 inhibitior | + | 0.9022 | 90.22% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.5924 | 59.24% |
| P-glycoprotein inhibitior | - | 0.7682 | 76.82% |
| P-glycoprotein substrate | - | 0.7520 | 75.20% |
| CYP3A4 substrate | + | 0.5933 | 59.33% |
| CYP2C9 substrate | - | 0.7947 | 79.47% |
| CYP2D6 substrate | - | 0.9131 | 91.31% |
| CYP3A4 inhibition | - | 0.8411 | 84.11% |
| CYP2C9 inhibition | - | 0.7666 | 76.66% |
| CYP2C19 inhibition | - | 0.8468 | 84.68% |
| CYP2D6 inhibition | - | 0.9292 | 92.92% |
| CYP1A2 inhibition | - | 0.6441 | 64.41% |
| CYP2C8 inhibition | - | 0.5809 | 58.09% |
| CYP inhibitory promiscuity | - | 0.7966 | 79.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7539 | 75.39% |
| Carcinogenicity (trinary) | Non-required | 0.6961 | 69.61% |
| Eye corrosion | - | 0.9728 | 97.28% |
| Eye irritation | - | 0.9523 | 95.23% |
| Skin irritation | - | 0.7185 | 71.85% |
| Skin corrosion | - | 0.9729 | 97.29% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3993 | 39.93% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6171 | 61.71% |
| skin sensitisation | - | 0.5944 | 59.44% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.5013 | 50.13% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7965 | 79.65% |
| Acute Oral Toxicity (c) | III | 0.7231 | 72.31% |
| Estrogen receptor binding | + | 0.6933 | 69.33% |
| Androgen receptor binding | - | 0.5120 | 51.20% |
| Thyroid receptor binding | - | 0.5672 | 56.72% |
| Glucocorticoid receptor binding | + | 0.5408 | 54.08% |
| Aromatase binding | - | 0.4844 | 48.44% |
| PPAR gamma | - | 0.5767 | 57.67% |
| Honey bee toxicity | - | 0.7738 | 77.38% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.67% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.83% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.48% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.90% | 97.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.56% | 97.21% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.31% | 89.34% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.67% | 89.63% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.89% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.10% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.02% | 91.19% |
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 | 139587054 |
| LOTUS | LTS0173900 |
| wikiData | Q77520416 |