Not named CyanoMetDB_1749
| Internal ID | 3a1a812f-a341-4b4e-a4c3-2d3347804393 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives |
| IUPAC Name | [(4S,5S)-3-formyl-4-hydroxy-4,5,6,7-tetrahydro-1H-indol-5-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC2=C(C1O)C(=CN2)C=O |
| SMILES (Isomeric) | CC(=O)O[C@H]1CCC2=C([C@@H]1O)C(=CN2)C=O |
| InChI | InChI=1S/C11H13NO4/c1-6(14)16-9-3-2-8-10(11(9)15)7(5-13)4-12-8/h4-5,9,11-12,15H,2-3H2,1H3/t9-,11+/m0/s1 |
| InChI Key | VCLOZMYOWPWXOV-GXSJLCMTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H13NO4 |
| Molecular Weight | 223.22 g/mol |
| Exact Mass | 223.08445790 g/mol |
| Topological Polar Surface Area (TPSA) | 79.40 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 0.74 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| RefChem:365925 |
| CHEBI:225654 |
| DTXSID301047420 |
| [(4S,5S)-3-formyl-4-hydroxy-4,5,6,7-tetrahydro-1H-indol-5-yl] acetate |
| [(4S,5S)-3-ormyl-4-hydroxy-4,5,6,7-tetrahydro-1H-indol-5-yl] acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9542 | 95.42% |
| Caco-2 | - | 0.6581 | 65.81% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6569 | 65.69% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.8650 | 86.50% |
| OATP1B3 inhibitior | + | 0.9375 | 93.75% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7571 | 75.71% |
| BSEP inhibitior | - | 0.9251 | 92.51% |
| P-glycoprotein inhibitior | - | 0.9571 | 95.71% |
| P-glycoprotein substrate | - | 0.8394 | 83.94% |
| CYP3A4 substrate | + | 0.5491 | 54.91% |
| CYP2C9 substrate | + | 0.8063 | 80.63% |
| CYP2D6 substrate | - | 0.8492 | 84.92% |
| CYP3A4 inhibition | - | 0.9499 | 94.99% |
| CYP2C9 inhibition | - | 0.8427 | 84.27% |
| CYP2C19 inhibition | - | 0.7778 | 77.78% |
| CYP2D6 inhibition | - | 0.9309 | 93.09% |
| CYP1A2 inhibition | - | 0.5605 | 56.05% |
| CYP2C8 inhibition | - | 0.7671 | 76.71% |
| CYP inhibitory promiscuity | - | 0.8071 | 80.71% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5991 | 59.91% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.7975 | 79.75% |
| Skin irritation | - | 0.7729 | 77.29% |
| Skin corrosion | - | 0.9200 | 92.00% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6667 | 66.67% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8913 | 89.13% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8002 | 80.02% |
| Acute Oral Toxicity (c) | III | 0.6174 | 61.74% |
| Estrogen receptor binding | - | 0.5937 | 59.37% |
| Androgen receptor binding | - | 0.7037 | 70.37% |
| Thyroid receptor binding | - | 0.7118 | 71.18% |
| Glucocorticoid receptor binding | - | 0.5922 | 59.22% |
| Aromatase binding | - | 0.7307 | 73.07% |
| PPAR gamma | - | 0.5520 | 55.20% |
| Honey bee toxicity | - | 0.8183 | 81.83% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.7315 | 73.15% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.64% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.39% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.54% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.00% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.48% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.68% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.51% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.36% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.11% | 91.19% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 83.76% | 98.11% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.70% | 94.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.26% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.17% | 95.89% |
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 | 11746236 |
| LOTUS | LTS0162417 |
| wikiData | Q105283775 |