3-Hydroxy-4-(5-hydroxy-2,6,6-trimethyloxan-2-yl)benzoic acid
| Internal ID | c3c3f9e5-4033-429a-9c91-0d5e4ba67732 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 3-hydroxy-4-(5-hydroxy-2,6,6-trimethyloxan-2-yl)benzoic acid |
| SMILES (Canonical) | CC1(C(CCC(O1)(C)C2=C(C=C(C=C2)C(=O)O)O)O)C |
| SMILES (Isomeric) | CC1(C(CCC(O1)(C)C2=C(C=C(C=C2)C(=O)O)O)O)C |
| InChI | InChI=1S/C15H20O5/c1-14(2)12(17)6-7-15(3,20-14)10-5-4-9(13(18)19)8-11(10)16/h4-5,8,12,16-17H,6-7H2,1-3H3,(H,18,19) |
| InChI Key | NJYYNDIOQUHINB-UHFFFAOYSA-N |
| Popularity | 0 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 | 1.50 |
| Atomic LogP (AlogP) | 2.26 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9597 | 95.97% |
| Caco-2 | - | 0.5848 | 58.48% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8237 | 82.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8921 | 89.21% |
| OATP1B3 inhibitior | + | 0.8818 | 88.18% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9018 | 90.18% |
| P-glycoprotein inhibitior | - | 0.9541 | 95.41% |
| P-glycoprotein substrate | - | 0.8484 | 84.84% |
| CYP3A4 substrate | + | 0.5087 | 50.87% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.8398 | 83.98% |
| CYP3A4 inhibition | - | 0.8106 | 81.06% |
| CYP2C9 inhibition | - | 0.6843 | 68.43% |
| CYP2C19 inhibition | - | 0.8573 | 85.73% |
| CYP2D6 inhibition | - | 0.9371 | 93.71% |
| CYP1A2 inhibition | - | 0.5965 | 59.65% |
| CYP2C8 inhibition | + | 0.5374 | 53.74% |
| CYP inhibitory promiscuity | - | 0.9242 | 92.42% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6220 | 62.20% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.8199 | 81.99% |
| Skin irritation | - | 0.6556 | 65.56% |
| Skin corrosion | - | 0.8958 | 89.58% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8281 | 82.81% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5782 | 57.82% |
| skin sensitisation | - | 0.8190 | 81.90% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6532 | 65.32% |
| Acute Oral Toxicity (c) | III | 0.5880 | 58.80% |
| Estrogen receptor binding | + | 0.5781 | 57.81% |
| Androgen receptor binding | - | 0.6414 | 64.14% |
| Thyroid receptor binding | + | 0.5577 | 55.77% |
| Glucocorticoid receptor binding | + | 0.6705 | 67.05% |
| Aromatase binding | + | 0.7060 | 70.60% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9634 | 96.34% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9435 | 94.35% |
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 | 96.98% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.77% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.00% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.49% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.07% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.44% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.36% | 95.89% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.82% | 90.24% |
| CHEMBL3194 | P02766 | Transthyretin | 84.52% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.42% | 91.19% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 84.17% | 89.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.90% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.60% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.52% | 90.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.26% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.16% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.19% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.72% | 96.09% |
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 | 162886113 |
| LOTUS | LTS0106820 |
| wikiData | Q104172573 |