2-Hydroxy-1-(1H-indol-3-yl)-4-methyl-3-hexanone
| Internal ID | dc06559a-1eb7-41fd-a7f1-cb8c32982945 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 2-hydroxy-1-(1H-indol-3-yl)-4-methylhexan-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H19NO2/c1-3-10(2)15(18)14(17)8-11-9-16-13-7-5-4-6-12(11)13/h4-7,9-10,14,16-17H,3,8H2,1-2H3 |
| InChI Key | GRVFODKSPHRUNC-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H19NO2 |
| Molecular Weight | 245.32 g/mol |
| Exact Mass | 245.141578849 g/mol |
| Topological Polar Surface Area (TPSA) | 53.10 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.69 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 79338-81-1 |
| CHEMBL462735 |
| SCHEMBL9222893 |
| DTXSID401245249 |
| 3-(2'-hydroxy-3'-keto-4'-methylhexyl)-indole |
| 3-(2'-hydroxy-3'-oxo-4'-methylhexyl)-indole |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8916 | 89.16% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4448 | 44.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9109 | 91.09% |
| OATP1B3 inhibitior | + | 0.9375 | 93.75% |
| MATE1 inhibitior | - | 0.9635 | 96.35% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5427 | 54.27% |
| P-glycoprotein inhibitior | - | 0.9681 | 96.81% |
| P-glycoprotein substrate | - | 0.7439 | 74.39% |
| CYP3A4 substrate | - | 0.5547 | 55.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6605 | 66.05% |
| CYP3A4 inhibition | - | 0.7573 | 75.73% |
| CYP2C9 inhibition | - | 0.6984 | 69.84% |
| CYP2C19 inhibition | - | 0.5444 | 54.44% |
| CYP2D6 inhibition | - | 0.8639 | 86.39% |
| CYP1A2 inhibition | + | 0.5225 | 52.25% |
| CYP2C8 inhibition | - | 0.8211 | 82.11% |
| CYP inhibitory promiscuity | - | 0.5848 | 58.48% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5980 | 59.80% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.8668 | 86.68% |
| Skin irritation | - | 0.7880 | 78.80% |
| Skin corrosion | - | 0.9341 | 93.41% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7086 | 70.86% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7845 | 78.45% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8429 | 84.29% |
| Acute Oral Toxicity (c) | III | 0.6514 | 65.14% |
| Estrogen receptor binding | - | 0.6278 | 62.78% |
| Androgen receptor binding | - | 0.6688 | 66.88% |
| Thyroid receptor binding | - | 0.6457 | 64.57% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.5814 | 58.14% |
| PPAR gamma | - | 0.6871 | 68.71% |
| Honey bee toxicity | - | 0.9376 | 93.76% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8800 | 88.00% |
| Fish aquatic toxicity | - | 0.4204 | 42.04% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.82% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.82% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.29% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.96% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.94% | 98.75% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.76% | 98.59% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.32% | 92.62% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.24% | 88.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.20% | 89.62% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.97% | 83.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.29% | 89.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.25% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.95% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15285577 |
| LOTUS | LTS0006153 |
| wikiData | Q77569409 |