Pimprinol A
| Internal ID | c1f6cc34-16b2-4caa-bcea-255b1cbb9703 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | (1R)-1-[5-(1H-indol-3-yl)-1,3-oxazol-2-yl]ethanol |
| SMILES (Canonical) | CC(C1=NC=C(O1)C2=CNC3=CC=CC=C32)O |
| SMILES (Isomeric) | C[C@H](C1=NC=C(O1)C2=CNC3=CC=CC=C32)O |
| InChI | InChI=1S/C13H12N2O2/c1-8(16)13-15-7-12(17-13)10-6-14-11-5-3-2-4-9(10)11/h2-8,14,16H,1H3/t8-/m1/s1 |
| InChI Key | KQVLPXBZJDYLPL-MRVPVSSYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H12N2O2 |
| Molecular Weight | 228.25 g/mol |
| Exact Mass | 228.089877630 g/mol |
| Topological Polar Surface Area (TPSA) | 62.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.88 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| (1R)-1-[5-(1H-indol-3-yl)-1,3-oxazol-2-yl]ethanol |
| (1R)-1-(5-(1H-indol-3-yl)-1,3-oxazol-2-yl)ethanol |
| RefChem:174290 |
| CHEBI:202012 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | + | 0.5747 | 57.47% |
| Blood Brain Barrier | + | 0.6879 | 68.79% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Plasma membrane | 0.6323 | 63.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9134 | 91.34% |
| OATP1B3 inhibitior | + | 0.9473 | 94.73% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.6187 | 61.87% |
| P-glycoprotein inhibitior | - | 0.9209 | 92.09% |
| P-glycoprotein substrate | - | 0.7675 | 76.75% |
| CYP3A4 substrate | + | 0.5095 | 50.95% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7047 | 70.47% |
| CYP3A4 inhibition | - | 0.8603 | 86.03% |
| CYP2C9 inhibition | - | 0.7443 | 74.43% |
| CYP2C19 inhibition | - | 0.6435 | 64.35% |
| CYP2D6 inhibition | - | 0.9016 | 90.16% |
| CYP1A2 inhibition | + | 0.7038 | 70.38% |
| CYP2C8 inhibition | + | 0.5874 | 58.74% |
| CYP inhibitory promiscuity | - | 0.5685 | 56.85% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5916 | 59.16% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.7307 | 73.07% |
| Skin irritation | - | 0.6939 | 69.39% |
| Skin corrosion | - | 0.9618 | 96.18% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5811 | 58.11% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5227 | 52.27% |
| skin sensitisation | - | 0.9007 | 90.07% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.9184 | 91.84% |
| Acute Oral Toxicity (c) | III | 0.6055 | 60.55% |
| Estrogen receptor binding | + | 0.8621 | 86.21% |
| Androgen receptor binding | + | 0.5811 | 58.11% |
| Thyroid receptor binding | + | 0.7128 | 71.28% |
| Glucocorticoid receptor binding | + | 0.7536 | 75.36% |
| Aromatase binding | + | 0.8799 | 87.99% |
| PPAR gamma | + | 0.7088 | 70.88% |
| Honey bee toxicity | - | 0.8998 | 89.98% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.8904 | 89.04% |
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 | 93.44% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.38% | 98.95% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 91.34% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.69% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 90.25% | 93.65% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.70% | 89.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 89.43% | 83.10% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.97% | 98.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 88.14% | 88.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.74% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.16% | 94.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.85% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.55% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.33% | 95.56% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 82.12% | 80.96% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.76% | 91.49% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 81.57% | 91.73% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 81.39% | 98.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.20% | 99.23% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.61% | 83.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 80.19% | 85.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 60149299 |
| LOTUS | LTS0191786 |
| wikiData | Q77368649 |