2-Oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,3a,7a-tetrahydroindole-3-carboxylic acid
| Internal ID | 2fd4a18f-18fa-4dcb-b2c9-33e020b8dc08 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | 2-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,3a,7a-tetrahydroindole-3-carboxylic acid |
| SMILES (Canonical) | C1=CC2C(C(=O)NC2C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)O |
| SMILES (Isomeric) | C1=CC2C(C(=O)NC2C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)O |
| InChI | InChI=1S/C15H19NO9/c17-4-7-10(18)11(19)12(20)15(25-7)24-6-3-1-2-5-8(14(22)23)13(21)16-9(5)6/h1-3,5,7-12,15,17-20H,4H2,(H,16,21)(H,22,23) |
| InChI Key | GURCLRPJAALUEO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H19NO9 |
| Molecular Weight | 357.31 g/mol |
| Exact Mass | 357.10598118 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | -1.50 |
| Atomic LogP (AlogP) | -2.93 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-Oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,3a,7a-tetrahydroindole-3-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/119ee4d0-85ee-11ee-8a30-d77183fe4860.jpg "2D Structure of 2-Oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,3a,7a-tetrahydroindole-3-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6077 | 60.77% |
| Caco-2 | - | 0.9055 | 90.55% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5657 | 56.57% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | + | 0.8852 | 88.52% |
| OATP1B3 inhibitior | + | 0.9495 | 94.95% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9650 | 96.50% |
| P-glycoprotein inhibitior | - | 0.9225 | 92.25% |
| P-glycoprotein substrate | - | 0.8571 | 85.71% |
| CYP3A4 substrate | + | 0.5712 | 57.12% |
| CYP2C9 substrate | - | 0.8065 | 80.65% |
| CYP2D6 substrate | - | 0.8731 | 87.31% |
| CYP3A4 inhibition | - | 0.9622 | 96.22% |
| CYP2C9 inhibition | - | 0.9274 | 92.74% |
| CYP2C19 inhibition | - | 0.9074 | 90.74% |
| CYP2D6 inhibition | - | 0.9509 | 95.09% |
| CYP1A2 inhibition | - | 0.8443 | 84.43% |
| CYP2C8 inhibition | - | 0.6344 | 63.44% |
| CYP inhibitory promiscuity | - | 0.8637 | 86.37% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6313 | 63.13% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9014 | 90.14% |
| Skin irritation | - | 0.7985 | 79.85% |
| Skin corrosion | - | 0.9436 | 94.36% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6621 | 66.21% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6478 | 64.78% |
| skin sensitisation | - | 0.8681 | 86.81% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.6281 | 62.81% |
| Acute Oral Toxicity (c) | III | 0.5082 | 50.82% |
| Estrogen receptor binding | - | 0.5768 | 57.68% |
| Androgen receptor binding | - | 0.6765 | 67.65% |
| Thyroid receptor binding | - | 0.5717 | 57.17% |
| Glucocorticoid receptor binding | - | 0.5586 | 55.86% |
| Aromatase binding | - | 0.5889 | 58.89% |
| PPAR gamma | + | 0.5207 | 52.07% |
| Honey bee toxicity | - | 0.8058 | 80.58% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7150 | 71.50% |
| Fish aquatic toxicity | - | 0.7329 | 73.29% |
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 | 96.59% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.12% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.60% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.84% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.86% | 83.82% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.08% | 94.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.09% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.07% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.58% | 99.23% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.58% | 94.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.79% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.44% | 89.00% |
| PubChem | 162907116 |
| LOTUS | LTS0009441 |
| wikiData | Q105020393 |