(3R,4S)-6,8-dihydroxy-1,1,3,4,5-pentamethyl-3,4-dihydroisochromene-7-carboxylic acid
| Internal ID | 2d2ce43c-d3ec-4eb1-86a7-1e94d8d19b4a |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives |
| IUPAC Name | (3R,4S)-6,8-dihydroxy-1,1,3,4,5-pentamethyl-3,4-dihydroisochromene-7-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O5/c1-6-8(3)20-15(4,5)11-9(6)7(2)12(16)10(13(11)17)14(18)19/h6,8,16-17H,1-5H3,(H,18,19)/t6-,8-/m1/s1 |
| InChI Key | BWHFZQMZPPOMMK-HTRCEHHLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H20O5 |
| Molecular Weight | 280.32 g/mol |
| Exact Mass | 280.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.86 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9517 | 95.17% |
| Caco-2 | - | 0.6726 | 67.26% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6939 | 69.39% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.8627 | 86.27% |
| OATP1B3 inhibitior | + | 0.9267 | 92.67% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9615 | 96.15% |
| P-glycoprotein inhibitior | - | 0.8510 | 85.10% |
| P-glycoprotein substrate | - | 0.8513 | 85.13% |
| CYP3A4 substrate | - | 0.5183 | 51.83% |
| CYP2C9 substrate | + | 0.5651 | 56.51% |
| CYP2D6 substrate | - | 0.9009 | 90.09% |
| CYP3A4 inhibition | - | 0.7719 | 77.19% |
| CYP2C9 inhibition | - | 0.6266 | 62.66% |
| CYP2C19 inhibition | - | 0.8356 | 83.56% |
| CYP2D6 inhibition | - | 0.9183 | 91.83% |
| CYP1A2 inhibition | + | 0.6959 | 69.59% |
| CYP2C8 inhibition | - | 0.7378 | 73.78% |
| CYP inhibitory promiscuity | - | 0.7026 | 70.26% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6388 | 63.88% |
| Eye corrosion | - | 0.9796 | 97.96% |
| Eye irritation | + | 0.6424 | 64.24% |
| Skin irritation | - | 0.6006 | 60.06% |
| Skin corrosion | - | 0.9346 | 93.46% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5319 | 53.19% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8219 | 82.19% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7266 | 72.66% |
| Acute Oral Toxicity (c) | III | 0.7076 | 70.76% |
| Estrogen receptor binding | + | 0.8139 | 81.39% |
| Androgen receptor binding | - | 0.5238 | 52.38% |
| Thyroid receptor binding | + | 0.6026 | 60.26% |
| Glucocorticoid receptor binding | + | 0.6024 | 60.24% |
| Aromatase binding | - | 0.4908 | 49.08% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9431 | 94.31% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9395 | 93.95% |
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 | 91.06% | 91.11% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.85% | 94.42% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.36% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.05% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.57% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.32% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.60% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.17% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.54% | 94.73% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.48% | 92.94% |
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 | 92449316 |
| LOTUS | LTS0087181 |
| wikiData | Q104947236 |