4-(6-Hydroxy-5,5-dimethylcyclohexen-1-yl)benzoic acid
| Internal ID | a45c45bf-3974-458f-8f61-33cd74a5ed9b |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acids |
| IUPAC Name | 4-(6-hydroxy-5,5-dimethylcyclohexen-1-yl)benzoic acid |
| SMILES (Canonical) | CC1(CCC=C(C1O)C2=CC=C(C=C2)C(=O)O)C |
| SMILES (Isomeric) | CC1(CCC=C(C1O)C2=CC=C(C=C2)C(=O)O)C |
| InChI | InChI=1S/C15H18O3/c1-15(2)9-3-4-12(13(15)16)10-5-7-11(8-6-10)14(17)18/h4-8,13,16H,3,9H2,1-2H3,(H,17,18) |
| InChI Key | IMLJRZZCCDBCEP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18O3 |
| Molecular Weight | 246.30 g/mol |
| Exact Mass | 246.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.95 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.6992 | 69.92% |
| Blood Brain Barrier | - | 0.6395 | 63.95% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.9205 | 92.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9473 | 94.73% |
| OATP1B3 inhibitior | + | 0.9212 | 92.12% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6819 | 68.19% |
| BSEP inhibitior | - | 0.8551 | 85.51% |
| P-glycoprotein inhibitior | - | 0.9345 | 93.45% |
| P-glycoprotein substrate | - | 0.8980 | 89.80% |
| CYP3A4 substrate | - | 0.5749 | 57.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8681 | 86.81% |
| CYP3A4 inhibition | - | 0.8889 | 88.89% |
| CYP2C9 inhibition | + | 0.5823 | 58.23% |
| CYP2C19 inhibition | - | 0.5573 | 55.73% |
| CYP2D6 inhibition | - | 0.8265 | 82.65% |
| CYP1A2 inhibition | - | 0.8073 | 80.73% |
| CYP2C8 inhibition | + | 0.5575 | 55.75% |
| CYP inhibitory promiscuity | - | 0.5279 | 52.79% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7762 | 77.62% |
| Carcinogenicity (trinary) | Non-required | 0.5906 | 59.06% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.7654 | 76.54% |
| Skin irritation | - | 0.6210 | 62.10% |
| Skin corrosion | - | 0.9153 | 91.53% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6502 | 65.02% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5408 | 54.08% |
| skin sensitisation | + | 0.5739 | 57.39% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5989 | 59.89% |
| Acute Oral Toxicity (c) | III | 0.6839 | 68.39% |
| Estrogen receptor binding | + | 0.5662 | 56.62% |
| Androgen receptor binding | - | 0.5815 | 58.15% |
| Thyroid receptor binding | - | 0.5368 | 53.68% |
| Glucocorticoid receptor binding | - | 0.6692 | 66.92% |
| Aromatase binding | + | 0.6963 | 69.63% |
| PPAR gamma | + | 0.6811 | 68.11% |
| Honey bee toxicity | - | 0.9353 | 93.53% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.8600 | 86.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.58% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.07% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.94% | 90.17% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 90.56% | 89.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.52% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.59% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.24% | 90.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.66% | 81.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.48% | 95.56% |
| CHEMBL268 | P43235 | Cathepsin K | 83.15% | 96.85% |
| CHEMBL5028 | O14672 | ADAM10 | 82.08% | 97.50% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.17% | 87.67% |
| PubChem | 16105448 |
| LOTUS | LTS0026905 |
| wikiData | Q105115746 |