Tanzawaic acid M
| Internal ID | a5d3bf0d-821b-4a70-aa98-735621d8fe4f |
| 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-(hydroxymethyl)-2,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H26O3/c1-12-7-8-15-10-14(11-19)9-13(2)18(15)16(12)5-3-4-6-17(20)21/h3-8,12-16,18-19H,9-11H2,1-2H3,(H,20,21)/b5-3+,6-4+/t12-,13+,14-,15-,16-,18-/m0/s1 |
| InChI Key | RMLBKOQRHHEZRT-OAPNMCNBSA-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 | 3.30 |
| Atomic LogP (AlogP) | 3.28 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| (2E,4E)-5-[(1S,2S,4aR,6S,8R,8aS)-6-(hydroxymethyl)-2,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoic acid |
| Tanzawaate m |
| (2E,4E)-5-((1S,2S,4AR,6S,8R,8as)-6-(hydroxymethyl)-2,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)penta-2,4-dienoate |
| (2E,4E)-5-((1S,2S,4aR,6S,8R,8aS)-6-(hydroxymethyl)-2,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)penta-2,4-dienoic acid |
| (2E,4E)-5-[(1S,2S,4AR,6S,8R,8as)-6-(hydroxymethyl)-2,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoate |
| RefChem:187421 |
| CHEBI:201001 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.6483 | 64.83% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6058 | 60.58% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.8793 | 87.93% |
| OATP1B3 inhibitior | + | 0.9184 | 91.84% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8675 | 86.75% |
| P-glycoprotein inhibitior | - | 0.9085 | 90.85% |
| P-glycoprotein substrate | - | 0.7660 | 76.60% |
| CYP3A4 substrate | + | 0.5217 | 52.17% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.9078 | 90.78% |
| CYP3A4 inhibition | - | 0.8712 | 87.12% |
| CYP2C9 inhibition | - | 0.8415 | 84.15% |
| CYP2C19 inhibition | - | 0.8832 | 88.32% |
| CYP2D6 inhibition | - | 0.9332 | 93.32% |
| CYP1A2 inhibition | - | 0.6605 | 66.05% |
| CYP2C8 inhibition | - | 0.7889 | 78.89% |
| CYP inhibitory promiscuity | - | 0.7855 | 78.55% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7639 | 76.39% |
| Carcinogenicity (trinary) | Non-required | 0.6978 | 69.78% |
| Eye corrosion | - | 0.9546 | 95.46% |
| Eye irritation | - | 0.9564 | 95.64% |
| Skin irritation | - | 0.7987 | 79.87% |
| Skin corrosion | - | 0.9527 | 95.27% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6669 | 66.69% |
| Micronuclear | - | 0.8141 | 81.41% |
| Hepatotoxicity | - | 0.5822 | 58.22% |
| skin sensitisation | - | 0.5928 | 59.28% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.8323 | 83.23% |
| Acute Oral Toxicity (c) | III | 0.6965 | 69.65% |
| Estrogen receptor binding | + | 0.6401 | 64.01% |
| Androgen receptor binding | - | 0.5348 | 53.48% |
| Thyroid receptor binding | - | 0.5388 | 53.88% |
| Glucocorticoid receptor binding | + | 0.5387 | 53.87% |
| Aromatase binding | + | 0.6461 | 64.61% |
| PPAR gamma | - | 0.5352 | 53.52% |
| Honey bee toxicity | - | 0.8338 | 83.38% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9898 | 98.98% |
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 | 92.96% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.85% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.50% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.62% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.87% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.61% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.67% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.12% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 122363883 |
| LOTUS | LTS0140628 |
| wikiData | Q77280887 |