3,11-Dihydroxy-3,7,8,10-tetramethyl-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-12-carboxylic acid
| Internal ID | f2ca0fe1-f018-48b0-a6d3-521af34b729b |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives |
| IUPAC Name | 3,11-dihydroxy-3,7,8,10-tetramethyl-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-12-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H20O6/c1-6-8(3)21-9-5-16(4,20)22-14-11(9)10(6)7(2)13(17)12(14)15(18)19/h6,8-9,17,20H,5H2,1-4H3,(H,18,19) |
| InChI Key | LXFOIITYEVPGJX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H20O6 |
| Molecular Weight | 308.33 g/mol |
| Exact Mass | 308.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.45 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 3,11-Dihydroxy-3,7,8,10-tetramethyl-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-12-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4cb393e0-8658-11ee-b604-3b349db9e17e.jpg "2D Structure of 3,11-Dihydroxy-3,7,8,10-tetramethyl-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-12-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8898 | 88.98% |
| Caco-2 | + | 0.5654 | 56.54% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5885 | 58.85% |
| OATP2B1 inhibitior | - | 0.8554 | 85.54% |
| OATP1B1 inhibitior | + | 0.8590 | 85.90% |
| OATP1B3 inhibitior | + | 0.9019 | 90.19% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9360 | 93.60% |
| P-glycoprotein inhibitior | - | 0.8348 | 83.48% |
| P-glycoprotein substrate | - | 0.7793 | 77.93% |
| CYP3A4 substrate | + | 0.5710 | 57.10% |
| CYP2C9 substrate | + | 0.5947 | 59.47% |
| CYP2D6 substrate | - | 0.8850 | 88.50% |
| CYP3A4 inhibition | - | 0.8032 | 80.32% |
| CYP2C9 inhibition | - | 0.8898 | 88.98% |
| CYP2C19 inhibition | - | 0.9488 | 94.88% |
| CYP2D6 inhibition | - | 0.9425 | 94.25% |
| CYP1A2 inhibition | - | 0.6182 | 61.82% |
| CYP2C8 inhibition | - | 0.7681 | 76.81% |
| CYP inhibitory promiscuity | - | 0.9262 | 92.62% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5329 | 53.29% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.5989 | 59.89% |
| Skin irritation | - | 0.6395 | 63.95% |
| Skin corrosion | - | 0.9275 | 92.75% |
| Ames mutagenesis | - | 0.5055 | 50.55% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7192 | 71.92% |
| Micronuclear | + | 0.5559 | 55.59% |
| Hepatotoxicity | - | 0.5330 | 53.30% |
| skin sensitisation | - | 0.7731 | 77.31% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8083 | 80.83% |
| Acute Oral Toxicity (c) | III | 0.5657 | 56.57% |
| Estrogen receptor binding | + | 0.8170 | 81.70% |
| Androgen receptor binding | + | 0.6416 | 64.16% |
| Thyroid receptor binding | + | 0.7050 | 70.50% |
| Glucocorticoid receptor binding | + | 0.7511 | 75.11% |
| Aromatase binding | - | 0.4912 | 49.12% |
| PPAR gamma | + | 0.7194 | 71.94% |
| Honey bee toxicity | - | 0.9424 | 94.24% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8559 | 85.59% |
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 | 97.17% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.92% | 96.09% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 88.86% | 94.42% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.23% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.04% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.27% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.59% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.46% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.44% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.41% | 96.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.61% | 92.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.57% | 93.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.95% | 90.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.75% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.00% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162862509 |
| LOTUS | LTS0244058 |
| wikiData | Q105158816 |