1-(3-indolyl)-2R,3-dihydroxypropan-1-one
| Internal ID | e4fd28a8-19ee-49ea-9af1-2f0d64020d19 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | (2R)-2,3-dihydroxy-1-(1H-indol-3-yl)propan-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H11NO3/c13-6-10(14)11(15)8-5-12-9-4-2-1-3-7(8)9/h1-5,10,12-14H,6H2/t10-/m1/s1 |
| InChI Key | YGCMIDOKJLDHEZ-SNVBAGLBSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C11H11NO3 |
| Molecular Weight | 205.21 g/mol |
| Exact Mass | 205.07389321 g/mol |
| Topological Polar Surface Area (TPSA) | 73.30 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.70 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| (2R)-2,3-dihydroxy-1-(1H-indol-3-yl)propan-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5869 | 58.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9311 | 93.11% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8220 | 82.20% |
| P-glycoprotein inhibitior | - | 0.9868 | 98.68% |
| P-glycoprotein substrate | - | 0.9232 | 92.32% |
| CYP3A4 substrate | - | 0.5707 | 57.07% |
| CYP2C9 substrate | - | 0.8019 | 80.19% |
| CYP2D6 substrate | - | 0.8354 | 83.54% |
| CYP3A4 inhibition | - | 0.8999 | 89.99% |
| CYP2C9 inhibition | - | 0.8248 | 82.48% |
| CYP2C19 inhibition | - | 0.8358 | 83.58% |
| CYP2D6 inhibition | - | 0.9253 | 92.53% |
| CYP1A2 inhibition | + | 0.5912 | 59.12% |
| CYP2C8 inhibition | - | 0.8975 | 89.75% |
| CYP inhibitory promiscuity | - | 0.8955 | 89.55% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6199 | 61.99% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | + | 0.6602 | 66.02% |
| Skin irritation | - | 0.7546 | 75.46% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6712 | 67.12% |
| Micronuclear | + | 0.6406 | 64.06% |
| Hepatotoxicity | - | 0.6672 | 66.72% |
| skin sensitisation | - | 0.8425 | 84.25% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8416 | 84.16% |
| Acute Oral Toxicity (c) | III | 0.6087 | 60.87% |
| Estrogen receptor binding | - | 0.7223 | 72.23% |
| Androgen receptor binding | - | 0.5998 | 59.98% |
| Thyroid receptor binding | - | 0.6446 | 64.46% |
| Glucocorticoid receptor binding | - | 0.7212 | 72.12% |
| Aromatase binding | - | 0.6385 | 63.85% |
| PPAR gamma | + | 0.5648 | 56.48% |
| Honey bee toxicity | - | 0.9330 | 93.30% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.9000 | 90.00% |
| Fish aquatic toxicity | - | 0.9216 | 92.16% |
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 | 96.25% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.10% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.84% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.98% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.55% | 95.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.92% | 88.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.37% | 94.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.89% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.99% | 98.75% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 82.95% | 95.56% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.09% | 87.45% |
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 | 129904718 |
| LOTUS | LTS0155532 |
| wikiData | Q75062540 |