4-Prop-1-enylbenzene-1,2-diol; 1,3,4-trihydroxy-5-methyl-1-cyclohexanecarboxylic acid
| Internal ID | 59b09ee9-e053-405b-902b-b6197300f6a6 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives > Quinic acids and derivatives |
| IUPAC Name | 4-prop-1-enylbenzene-1,2-diol;1,3,4-trihydroxy-5-methylcyclohexane-1-carboxylic acid |
| SMILES (Canonical) | CC=CC1=CC(=C(C=C1)O)O.CC1CC(CC(C1O)O)(C(=O)O)O |
| SMILES (Isomeric) | CC=CC1=CC(=C(C=C1)O)O.CC1CC(CC(C1O)O)(C(=O)O)O |
| InChI | InChI=1S/C9H10O2.C8H14O5/c1-2-3-7-4-5-8(10)9(11)6-7;1-4-2-8(13,7(11)12)3-5(9)6(4)10/h2-6,10-11H,1H3;4-6,9-10,13H,2-3H2,1H3,(H,11,12) |
| InChI Key | IOPFORBWNYKLGL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24O7 |
| Molecular Weight | 340.40 g/mol |
| Exact Mass | 340.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 1.08 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 2 |
| 3-methyl-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid; 4-prop-1-enylbenzene-1,2-diol |
| 4-prop-1-enylbenzene-1,2-diol; 1,3,4-trihydroxy-5-methyl-1-cyclohexanecarboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9373 | 93.73% |
| Caco-2 | - | 0.6541 | 65.41% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7442 | 74.42% |
| OATP2B1 inhibitior | - | 0.8520 | 85.20% |
| OATP1B1 inhibitior | + | 0.9472 | 94.72% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8338 | 83.38% |
| BSEP inhibitior | - | 0.9040 | 90.40% |
| P-glycoprotein inhibitior | - | 0.9874 | 98.74% |
| P-glycoprotein substrate | - | 0.7558 | 75.58% |
| CYP3A4 substrate | + | 0.5150 | 51.50% |
| CYP2C9 substrate | + | 0.6070 | 60.70% |
| CYP2D6 substrate | - | 0.8561 | 85.61% |
| CYP3A4 inhibition | - | 0.8081 | 80.81% |
| CYP2C9 inhibition | - | 0.7987 | 79.87% |
| CYP2C19 inhibition | - | 0.8828 | 88.28% |
| CYP2D6 inhibition | - | 0.9307 | 93.07% |
| CYP1A2 inhibition | - | 0.6774 | 67.74% |
| CYP2C8 inhibition | - | 0.7573 | 75.73% |
| CYP inhibitory promiscuity | - | 0.9445 | 94.45% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6157 | 61.57% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.7503 | 75.03% |
| Skin irritation | - | 0.6234 | 62.34% |
| Skin corrosion | - | 0.8512 | 85.12% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7373 | 73.73% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.5647 | 56.47% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8958 | 89.58% |
| Acute Oral Toxicity (c) | III | 0.6598 | 65.98% |
| Estrogen receptor binding | - | 0.5754 | 57.54% |
| Androgen receptor binding | + | 0.6173 | 61.73% |
| Thyroid receptor binding | - | 0.5443 | 54.43% |
| Glucocorticoid receptor binding | - | 0.5322 | 53.22% |
| Aromatase binding | - | 0.8096 | 80.96% |
| PPAR gamma | - | 0.7097 | 70.97% |
| Honey bee toxicity | - | 0.9163 | 91.63% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9917 | 99.17% |
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 | 99.36% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.14% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.01% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.63% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.86% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.31% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.82% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.49% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 83.35% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.48% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.45% | 90.71% |
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