1-(3-Indolyl)propane-1,2,3-triol
| Internal ID | 76cb4b8c-7f68-4260-93f6-aabb66adb629 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 1-(1H-indol-3-yl)propane-1,2,3-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H13NO3/c13-6-10(14)11(15)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-15H,6H2 |
| InChI Key | XINKZRRAVQNCLX-UHFFFAOYSA-N |
| Popularity | 13 references in papers |
| Molecular Formula | C11H13NO3 |
| Molecular Weight | 207.23 g/mol |
| Exact Mass | 207.08954328 g/mol |
| Topological Polar Surface Area (TPSA) | 76.50 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.55 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| RefChem:907299 |
| indoleglycerol |
| 13615-41-3 |
| 1-(1H-indol-3-yl)propane-1,2,3-triol |
| Indole-3-glycerol;1-(1H-Indol-3-yl)-1,2,3-propanetriol |
| indole-3-glycerole |
| 1-(1H-Indol- 3-yl)-1,2,3-propanetriol |
| SCHEMBL9350178 |
| SCHEMBL31611562 |
| DTXSID10929273 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9849 | 98.49% |
| Caco-2 | - | 0.5729 | 57.29% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4340 | 43.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9489 | 94.89% |
| OATP1B3 inhibitior | + | 0.9450 | 94.50% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9238 | 92.38% |
| P-glycoprotein inhibitior | - | 0.9739 | 97.39% |
| P-glycoprotein substrate | - | 0.8665 | 86.65% |
| CYP3A4 substrate | - | 0.5924 | 59.24% |
| CYP2C9 substrate | - | 0.7795 | 77.95% |
| CYP2D6 substrate | - | 0.6790 | 67.90% |
| CYP3A4 inhibition | - | 0.9399 | 93.99% |
| CYP2C9 inhibition | - | 0.8463 | 84.63% |
| CYP2C19 inhibition | - | 0.8129 | 81.29% |
| CYP2D6 inhibition | - | 0.8980 | 89.80% |
| CYP1A2 inhibition | - | 0.5864 | 58.64% |
| CYP2C8 inhibition | - | 0.9097 | 90.97% |
| CYP inhibitory promiscuity | - | 0.8696 | 86.96% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6036 | 60.36% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | + | 0.5638 | 56.38% |
| Skin irritation | - | 0.7335 | 73.35% |
| Skin corrosion | - | 0.9400 | 94.00% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5692 | 56.92% |
| Micronuclear | + | 0.6132 | 61.32% |
| Hepatotoxicity | - | 0.7119 | 71.19% |
| skin sensitisation | - | 0.8195 | 81.95% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8584 | 85.84% |
| Acute Oral Toxicity (c) | III | 0.6044 | 60.44% |
| Estrogen receptor binding | - | 0.7492 | 74.92% |
| Androgen receptor binding | - | 0.6833 | 68.33% |
| Thyroid receptor binding | - | 0.6865 | 68.65% |
| Glucocorticoid receptor binding | - | 0.8284 | 82.84% |
| Aromatase binding | - | 0.7841 | 78.41% |
| PPAR gamma | + | 0.6815 | 68.15% |
| Honey bee toxicity | - | 0.9376 | 93.76% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.9452 | 94.52% |
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 | 94.78% | 91.11% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 93.94% | 83.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.28% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.51% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.44% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.32% | 94.62% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.93% | 95.56% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 85.32% | 93.81% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.61% | 87.45% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.43% | 88.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.00% | 98.75% |
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 | 192886 |
| LOTUS | LTS0105689 |
| wikiData | Q82904107 |