(R)-Trichostatic Acid
| Internal ID | 81cdafee-0435-472d-8017-58a5dafa8247 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H21NO3/c1-12(5-10-16(19)20)11-13(2)17(21)14-6-8-15(9-7-14)18(3)4/h5-11,13H,1-4H3,(H,19,20)/b10-5+,12-11+/t13-/m1/s1 |
| InChI Key | VKEITMNFEJHFCX-QEQCGCAPSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C17H21NO3 |
| Molecular Weight | 287.35 g/mol |
| Exact Mass | 287.15214353 g/mol |
| Topological Polar Surface Area (TPSA) | 57.60 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.16 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| 114127-18-3 |
| (+)-Trichostatsaeure |
| (2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoic acid |
| CHEBI:39158 |
| (2E,4E,6R)-7-(4-(dimethylamino)phenyl)-4,6-dimethyl-7-oxohepta-2,4-dienoic acid |
| RefChem:70341 |
| 834-835-4 |
| (+)-trichostatic acid |
| MFCD31618157 |
| (R)-trichostaticacid |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9138 | 91.38% |
| Caco-2 | + | 0.7959 | 79.59% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8502 | 85.02% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.9262 | 92.62% |
| OATP1B3 inhibitior | + | 0.9442 | 94.42% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5155 | 51.55% |
| P-glycoprotein inhibitior | - | 0.8452 | 84.52% |
| P-glycoprotein substrate | - | 0.8119 | 81.19% |
| CYP3A4 substrate | - | 0.5806 | 58.06% |
| CYP2C9 substrate | + | 0.5869 | 58.69% |
| CYP2D6 substrate | - | 0.8596 | 85.96% |
| CYP3A4 inhibition | - | 0.8764 | 87.64% |
| CYP2C9 inhibition | - | 0.8481 | 84.81% |
| CYP2C19 inhibition | - | 0.8274 | 82.74% |
| CYP2D6 inhibition | - | 0.9247 | 92.47% |
| CYP1A2 inhibition | - | 0.6405 | 64.05% |
| CYP2C8 inhibition | - | 0.8231 | 82.31% |
| CYP inhibitory promiscuity | - | 0.8932 | 89.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5215 | 52.15% |
| Carcinogenicity (trinary) | Non-required | 0.5243 | 52.43% |
| Eye corrosion | - | 0.9530 | 95.30% |
| Eye irritation | - | 0.6805 | 68.05% |
| Skin irritation | - | 0.6513 | 65.13% |
| Skin corrosion | - | 0.8817 | 88.17% |
| Ames mutagenesis | - | 0.5570 | 55.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5761 | 57.61% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7950 | 79.50% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7164 | 71.64% |
| Acute Oral Toxicity (c) | III | 0.6391 | 63.91% |
| Estrogen receptor binding | + | 0.7290 | 72.90% |
| Androgen receptor binding | + | 0.6181 | 61.81% |
| Thyroid receptor binding | - | 0.5847 | 58.47% |
| Glucocorticoid receptor binding | - | 0.7511 | 75.11% |
| Aromatase binding | + | 0.7788 | 77.88% |
| PPAR gamma | + | 0.5759 | 57.59% |
| Honey bee toxicity | - | 0.9338 | 93.38% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9401 | 94.01% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 89.09% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.89% | 94.73% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.87% | 100.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 87.28% | 89.44% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.92% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.64% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.89% | 95.56% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 83.93% | 87.67% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 83.37% | 95.48% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.98% | 96.09% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 82.64% | 92.51% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.61% | 91.49% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.28% | 93.67% |
| CHEMBL1907588 | P02708 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 80.88% | 98.33% |
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 | 11380658 |
| LOTUS | LTS0160347 |
| wikiData | Q27119757 |