1,2-dihydroxy-1H-naphthalene-2-carboxylic acid
| Internal ID | 73967227-c1e6-4e9d-b763-c40e2c7610d8 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthalenecarboxylic acids and derivatives > Naphthalenecarboxylic acids |
| IUPAC Name | 1,2-dihydroxy-1H-naphthalene-2-carboxylic acid |
| SMILES (Canonical) | C1=CC=C2C(C(C=CC2=C1)(C(=O)O)O)O |
| SMILES (Isomeric) | C1=CC=C2C(C(C=CC2=C1)(C(=O)O)O)O |
| InChI | InChI=1S/C11H10O4/c12-9-8-4-2-1-3-7(8)5-6-11(9,15)10(13)14/h1-6,9,12,15H,(H,13,14) |
| InChI Key | FVPFQCXKDNZPRK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H10O4 |
| Molecular Weight | 206.19 g/mol |
| Exact Mass | 206.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.56 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9566 | 95.66% |
| Caco-2 | - | 0.5637 | 56.37% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6271 | 62.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9578 | 95.78% |
| OATP1B3 inhibitior | + | 0.9568 | 95.68% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9338 | 93.38% |
| BSEP inhibitior | - | 0.9548 | 95.48% |
| P-glycoprotein inhibitior | - | 0.9739 | 97.39% |
| P-glycoprotein substrate | - | 0.9252 | 92.52% |
| CYP3A4 substrate | - | 0.5663 | 56.63% |
| CYP2C9 substrate | - | 0.5820 | 58.20% |
| CYP2D6 substrate | - | 0.8390 | 83.90% |
| CYP3A4 inhibition | - | 0.7206 | 72.06% |
| CYP2C9 inhibition | - | 0.7905 | 79.05% |
| CYP2C19 inhibition | - | 0.8839 | 88.39% |
| CYP2D6 inhibition | - | 0.8922 | 89.22% |
| CYP1A2 inhibition | - | 0.6541 | 65.41% |
| CYP2C8 inhibition | - | 0.7931 | 79.31% |
| CYP inhibitory promiscuity | - | 0.8220 | 82.20% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5388 | 53.88% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | + | 0.9287 | 92.87% |
| Skin irritation | + | 0.6784 | 67.84% |
| Skin corrosion | - | 0.9209 | 92.09% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9106 | 91.06% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6055 | 60.55% |
| skin sensitisation | + | 0.6241 | 62.41% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4603 | 46.03% |
| Acute Oral Toxicity (c) | IV | 0.6852 | 68.52% |
| Estrogen receptor binding | - | 0.8210 | 82.10% |
| Androgen receptor binding | - | 0.5692 | 56.92% |
| Thyroid receptor binding | - | 0.6320 | 63.20% |
| Glucocorticoid receptor binding | - | 0.5634 | 56.34% |
| Aromatase binding | - | 0.5781 | 57.81% |
| PPAR gamma | + | 0.6275 | 62.75% |
| Honey bee toxicity | - | 0.9553 | 95.53% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9779 | 97.79% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.04% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.84% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.08% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.25% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.62% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.49% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.69% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.87% | 85.14% |
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 | 56610582 |
| LOTUS | LTS0261941 |
| wikiData | Q105002680 |