(-)-(3S)-3-hydroxy-3-methyloxindole
| Internal ID | 11f90add-b196-458a-bc76-85939cd86ad0 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolines |
| IUPAC Name | (3S)-3-hydroxy-3-methyl-1H-indol-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H9NO2/c1-9(12)6-4-2-3-5-7(6)10-8(9)11/h2-5,12H,1H3,(H,10,11)/t9-/m0/s1 |
| InChI Key | XCHBYBKNFIOSBB-VIFPVBQESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H9NO2 |
| Molecular Weight | 163.17 g/mol |
| Exact Mass | 163.063328530 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.85 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| (-)-(3S)-3-hydroxy-3-methyloxindole |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9778 | 97.78% |
| Caco-2 | + | 0.8414 | 84.14% |
| Blood Brain Barrier | + | 0.7879 | 78.79% |
| Human oral bioavailability | + | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.5913 | 59.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9387 | 93.87% |
| OATP1B3 inhibitior | + | 0.9534 | 95.34% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9266 | 92.66% |
| P-glycoprotein inhibitior | - | 0.9862 | 98.62% |
| P-glycoprotein substrate | - | 0.9647 | 96.47% |
| CYP3A4 substrate | - | 0.5793 | 57.93% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.8307 | 83.07% |
| CYP3A4 inhibition | - | 0.9292 | 92.92% |
| CYP2C9 inhibition | - | 0.7833 | 78.33% |
| CYP2C19 inhibition | - | 0.7024 | 70.24% |
| CYP2D6 inhibition | - | 0.9091 | 90.91% |
| CYP1A2 inhibition | - | 0.5387 | 53.87% |
| CYP2C8 inhibition | - | 0.9530 | 95.30% |
| CYP inhibitory promiscuity | - | 0.6064 | 60.64% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6269 | 62.69% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | + | 0.9026 | 90.26% |
| Skin irritation | - | 0.7486 | 74.86% |
| Skin corrosion | - | 0.9401 | 94.01% |
| Ames mutagenesis | - | 0.7770 | 77.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9062 | 90.62% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.7386 | 73.86% |
| skin sensitisation | - | 0.7977 | 79.77% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.7679 | 76.79% |
| Acute Oral Toxicity (c) | III | 0.6237 | 62.37% |
| Estrogen receptor binding | - | 0.7785 | 77.85% |
| Androgen receptor binding | - | 0.5973 | 59.73% |
| Thyroid receptor binding | + | 0.5738 | 57.38% |
| Glucocorticoid receptor binding | - | 0.8471 | 84.71% |
| Aromatase binding | - | 0.7745 | 77.45% |
| PPAR gamma | - | 0.7325 | 73.25% |
| Honey bee toxicity | - | 0.9879 | 98.79% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.7741 | 77.41% |
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 | 95.14% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.63% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.04% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.91% | 90.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.66% | 94.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.93% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.42% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.86% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.75% | 93.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.50% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.44% | 99.23% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.93% | 92.97% |
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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| PubChem | 67360172 |
| LOTUS | LTS0225706 |
| wikiData | Q75058796 |