CID 122216289
| Internal ID | 320b6a41-555b-404e-9740-a97f6d7b219b |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolines |
| IUPAC Name | 6-[(2R)-2,3-dihydroxy-3-methylbutyl]-3-propan-2-ylidene-1H-indol-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H21NO3/c1-9(2)14-11-6-5-10(7-12(11)17-15(14)19)8-13(18)16(3,4)20/h5-7,13,18,20H,8H2,1-4H3,(H,17,19)/t13-/m1/s1 |
| InChI Key | KMOAZNJTMYDDGX-CYBMUJFWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H21NO3 |
| Molecular Weight | 275.34 g/mol |
| Exact Mass | 275.15214353 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.11 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.5952 | 59.52% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6553 | 65.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8989 | 89.89% |
| OATP1B3 inhibitior | + | 0.9490 | 94.90% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7246 | 72.46% |
| P-glycoprotein inhibitior | - | 0.9408 | 94.08% |
| P-glycoprotein substrate | - | 0.6795 | 67.95% |
| CYP3A4 substrate | + | 0.5190 | 51.90% |
| CYP2C9 substrate | - | 0.5962 | 59.62% |
| CYP2D6 substrate | - | 0.8728 | 87.28% |
| CYP3A4 inhibition | - | 0.6701 | 67.01% |
| CYP2C9 inhibition | - | 0.5707 | 57.07% |
| CYP2C19 inhibition | - | 0.5760 | 57.60% |
| CYP2D6 inhibition | - | 0.8199 | 81.99% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.8681 | 86.81% |
| CYP inhibitory promiscuity | + | 0.6843 | 68.43% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5823 | 58.23% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.8867 | 88.67% |
| Skin irritation | - | 0.7422 | 74.22% |
| Skin corrosion | - | 0.9195 | 91.95% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6687 | 66.87% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6806 | 68.06% |
| skin sensitisation | - | 0.7940 | 79.40% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6766 | 67.66% |
| Acute Oral Toxicity (c) | III | 0.5545 | 55.45% |
| Estrogen receptor binding | + | 0.7787 | 77.87% |
| Androgen receptor binding | + | 0.6312 | 63.12% |
| Thyroid receptor binding | + | 0.6425 | 64.25% |
| Glucocorticoid receptor binding | + | 0.5783 | 57.83% |
| Aromatase binding | + | 0.7405 | 74.05% |
| PPAR gamma | + | 0.7944 | 79.44% |
| Honey bee toxicity | - | 0.8496 | 84.96% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.8731 | 87.31% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.54% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.23% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.45% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.81% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.98% | 85.14% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.00% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.82% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.35% | 94.73% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.85% | 90.93% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.25% | 83.82% |
| CHEMBL2000 | P03952 | Plasma kallikrein | 86.19% | 93.92% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.06% | 91.49% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.02% | 92.88% |
| CHEMBL4578 | Q14680 | Maternal embryonic leucine zipper kinase | 84.32% | 81.58% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.93% | 94.45% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.77% | 97.28% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.24% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.73% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.32% | 94.00% |
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 | 122216289 |
| LOTUS | LTS0270377 |
| wikiData | Q105143064 |