(2R)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2,3-dihydro-1H-indole-5-carboxylic acid
| Internal ID | 85d8211a-f4a3-4dcd-95a9-6503126e62cd |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives > Indolecarboxylic acids |
| IUPAC Name | (2R)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2,3-dihydro-1H-indole-5-carboxylic acid |
| SMILES (Canonical) | CC(=CCCC(C)(C1CC2=C(N1)C=CC(=C2)C(=O)O)O)C |
| SMILES (Isomeric) | CC(=CCC[C@@](C)([C@H]1CC2=C(N1)C=CC(=C2)C(=O)O)O)C |
| InChI | InChI=1S/C17H23NO3/c1-11(2)5-4-8-17(3,21)15-10-13-9-12(16(19)20)6-7-14(13)18-15/h5-7,9,15,18,21H,4,8,10H2,1-3H3,(H,19,20)/t15-,17+/m1/s1 |
| InChI Key | ZXXIVRBMWGCUKJ-WBVHZDCISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H23NO3 |
| Molecular Weight | 289.40 g/mol |
| Exact Mass | 289.16779360 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.22 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2,3-dihydro-1H-indole-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2r-2-2s-2-hydroxy-6-methylhept-5-en-2-yl-23-dihydro-1h-indole-5-carboxylic-acid.jpg "2D Structure of (2R)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2,3-dihydro-1H-indole-5-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | - | 0.6178 | 61.78% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6535 | 65.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9069 | 90.69% |
| OATP1B3 inhibitior | + | 0.9349 | 93.49% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7163 | 71.63% |
| P-glycoprotein inhibitior | - | 0.8933 | 89.33% |
| P-glycoprotein substrate | - | 0.6795 | 67.95% |
| CYP3A4 substrate | - | 0.5276 | 52.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7719 | 77.19% |
| CYP3A4 inhibition | - | 0.8202 | 82.02% |
| CYP2C9 inhibition | - | 0.7248 | 72.48% |
| CYP2C19 inhibition | - | 0.7023 | 70.23% |
| CYP2D6 inhibition | - | 0.8413 | 84.13% |
| CYP1A2 inhibition | - | 0.6155 | 61.55% |
| CYP2C8 inhibition | - | 0.6891 | 68.91% |
| CYP inhibitory promiscuity | - | 0.5495 | 54.95% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6361 | 63.61% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9174 | 91.74% |
| Skin irritation | - | 0.7455 | 74.55% |
| Skin corrosion | - | 0.9288 | 92.88% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4730 | 47.30% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5053 | 50.53% |
| skin sensitisation | - | 0.7637 | 76.37% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7506 | 75.06% |
| Acute Oral Toxicity (c) | III | 0.5762 | 57.62% |
| Estrogen receptor binding | + | 0.6520 | 65.20% |
| Androgen receptor binding | - | 0.5892 | 58.92% |
| Thyroid receptor binding | + | 0.6746 | 67.46% |
| Glucocorticoid receptor binding | - | 0.5545 | 55.45% |
| Aromatase binding | + | 0.5202 | 52.02% |
| PPAR gamma | + | 0.8196 | 81.96% |
| Honey bee toxicity | - | 0.9121 | 91.21% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6952 | 69.52% |
| Fish aquatic toxicity | + | 0.9801 | 98.01% |
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 | 95.21% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.75% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.61% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.03% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.69% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.14% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.60% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.58% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.74% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.33% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.73% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.29% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.74% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.96% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.66% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.19% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.36% | 90.00% |
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 | 52951788 |
| LOTUS | LTS0128949 |
| wikiData | Q77625070 |