1-Chloro-3beta-acetoxy-7-hydroxytrinoreremophil-1,6,9-trien-8-one
| Internal ID | 3247213d-b67f-4b2e-8a2c-fa19c84262b4 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | [(1R,2R,8aS)-4-chloro-7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H15ClO4/c1-7-13(19-8(2)16)5-10(15)9-4-11(17)12(18)6-14(7,9)3/h4-7,13,18H,1-3H3/t7-,13-,14+/m0/s1 |
| InChI Key | YUKAUHOELSDQDF-HNWMMTHTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H15ClO4 |
| Molecular Weight | 282.72 g/mol |
| Exact Mass | 282.0658866 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.65 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | + | 0.7863 | 78.63% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7946 | 79.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8225 | 82.25% |
| OATP1B3 inhibitior | + | 0.8853 | 88.53% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8203 | 82.03% |
| P-glycoprotein inhibitior | - | 0.9361 | 93.61% |
| P-glycoprotein substrate | - | 0.7897 | 78.97% |
| CYP3A4 substrate | + | 0.6525 | 65.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8969 | 89.69% |
| CYP3A4 inhibition | - | 0.6709 | 67.09% |
| CYP2C9 inhibition | - | 0.7885 | 78.85% |
| CYP2C19 inhibition | - | 0.7922 | 79.22% |
| CYP2D6 inhibition | - | 0.8167 | 81.67% |
| CYP1A2 inhibition | - | 0.8224 | 82.24% |
| CYP2C8 inhibition | - | 0.7366 | 73.66% |
| CYP inhibitory promiscuity | - | 0.8389 | 83.89% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8360 | 83.60% |
| Carcinogenicity (trinary) | Danger | 0.5881 | 58.81% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.8407 | 84.07% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9414 | 94.14% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5390 | 53.90% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.5775 | 57.75% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.7316 | 73.16% |
| Acute Oral Toxicity (c) | III | 0.6629 | 66.29% |
| Estrogen receptor binding | + | 0.6242 | 62.42% |
| Androgen receptor binding | - | 0.5548 | 55.48% |
| Thyroid receptor binding | - | 0.6040 | 60.40% |
| Glucocorticoid receptor binding | - | 0.6234 | 62.34% |
| Aromatase binding | - | 0.6879 | 68.79% |
| PPAR gamma | - | 0.6964 | 69.64% |
| Honey bee toxicity | - | 0.7947 | 79.47% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5950 | 59.50% |
| Fish aquatic toxicity | + | 0.9946 | 99.46% |
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 | 97.79% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.96% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.05% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.70% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.57% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.38% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.74% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.69% | 94.80% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.30% | 86.92% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 81.61% | 97.53% |
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 | 139583458 |
| LOTUS | LTS0047547 |
| wikiData | Q82904128 |