3,4-Dihydroxy-2,2-dimethyl-chroman-6-carboxylic acid
| Internal ID | 0b098709-19bf-475b-9ede-355efaf0d10d |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | 3,4-dihydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylic acid |
| SMILES (Canonical) | CC1(C(C(C2=C(O1)C=CC(=C2)C(=O)O)O)O)C |
| SMILES (Isomeric) | CC1(C(C(C2=C(O1)C=CC(=C2)C(=O)O)O)O)C |
| InChI | InChI=1S/C12H14O5/c1-12(2)10(14)9(13)7-5-6(11(15)16)3-4-8(7)17-12/h3-5,9-10,13-14H,1-2H3,(H,15,16) |
| InChI Key | ZZKTVVTWOFEGLU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H14O5 |
| Molecular Weight | 238.24 g/mol |
| Exact Mass | 238.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.95 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| ZZKTVVTWOFEGLU-UHFFFAOYSA-N |
| 3,4-Dihydroxy-2,2-dimethyl-chroman-6-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9403 | 94.03% |
| Caco-2 | - | 0.5744 | 57.44% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7609 | 76.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9335 | 93.35% |
| OATP1B3 inhibitior | + | 0.9750 | 97.50% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9614 | 96.14% |
| P-glycoprotein inhibitior | - | 0.9387 | 93.87% |
| P-glycoprotein substrate | - | 0.9198 | 91.98% |
| CYP3A4 substrate | - | 0.5822 | 58.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8317 | 83.17% |
| CYP3A4 inhibition | - | 0.8542 | 85.42% |
| CYP2C9 inhibition | - | 0.8180 | 81.80% |
| CYP2C19 inhibition | - | 0.8763 | 87.63% |
| CYP2D6 inhibition | - | 0.9139 | 91.39% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.4754 | 47.54% |
| CYP inhibitory promiscuity | - | 0.8827 | 88.27% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6410 | 64.10% |
| Eye corrosion | - | 0.9809 | 98.09% |
| Eye irritation | + | 0.6072 | 60.72% |
| Skin irritation | - | 0.5567 | 55.67% |
| Skin corrosion | - | 0.8699 | 86.99% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6911 | 69.11% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.7741 | 77.41% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5919 | 59.19% |
| Acute Oral Toxicity (c) | III | 0.6280 | 62.80% |
| Estrogen receptor binding | - | 0.5479 | 54.79% |
| Androgen receptor binding | - | 0.7261 | 72.61% |
| Thyroid receptor binding | - | 0.5826 | 58.26% |
| Glucocorticoid receptor binding | - | 0.5315 | 53.15% |
| Aromatase binding | - | 0.6433 | 64.33% |
| PPAR gamma | - | 0.5663 | 56.63% |
| Honey bee toxicity | - | 0.9465 | 94.65% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7852 | 78.52% |
| Fish aquatic toxicity | + | 0.9413 | 94.13% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.06% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.46% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.98% | 96.09% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 87.94% | 87.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.10% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.07% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.88% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.57% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.01% | 90.00% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 80.49% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14704562 |
| LOTUS | LTS0198326 |
| wikiData | Q104202957 |