1H-Indol-5-ol, 3-[2-(dimethylamino)ethyl]-, 5-(hydrogen sulfate)
| Internal ID | 4870c56d-99aa-4025-8c92-e14a7e71b1f2 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Tryptamines and derivatives |
| IUPAC Name | [3-[2-(dimethylamino)ethyl]-1H-indol-5-yl] hydrogen sulfate |
| SMILES (Canonical) | CN(C)CCC1=CNC2=C1C=C(C=C2)OS(=O)(=O)O |
| SMILES (Isomeric) | CN(C)CCC1=CNC2=C1C=C(C=C2)OS(=O)(=O)O |
| InChI | InChI=1S/C12H16N2O4S/c1-14(2)6-5-9-8-13-12-4-3-10(7-11(9)12)18-19(15,16)17/h3-4,7-8,13H,5-6H2,1-2H3,(H,15,16,17) |
| InChI Key | OYOOWLVMRZQOMJ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H16N2O4S |
| Molecular Weight | 284.33 g/mol |
| Exact Mass | 284.08307817 g/mol |
| Topological Polar Surface Area (TPSA) | 91.00 Ų |
| XlogP | -1.70 |
| Atomic LogP (AlogP) | 1.45 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 16369-08-7 |
| Bufoviridine |
| Bufotenine O-sulfate |
| Bufotenine 5-O-sulfate |
| VG86FV7HXK |
| SCHEMBL22914379 |
| DTXSID701171926 |
| Indol-5-ol, 3-[2-(dimethylamino)ethyl]-, hydrogen sulfate (ester) |
![2D Structure of 1H-Indol-5-ol, 3-[2-(dimethylamino)ethyl]-, 5-(hydrogen sulfate)](https://plantaedb.com/storage/docs/compounds/2023/11/1h-indol-5-ol-3-2-dimethylaminoethyl-5-hydrogen-sulfate.jpg "2D Structure of 1H-Indol-5-ol, 3-[2-(dimethylamino)ethyl]-, 5-(hydrogen sulfate)")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9123 | 91.23% |
| Caco-2 | - | 0.7707 | 77.07% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4089 | 40.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9379 | 93.79% |
| OATP1B3 inhibitior | + | 0.9375 | 93.75% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7618 | 76.18% |
| P-glycoprotein inhibitior | - | 0.9514 | 95.14% |
| P-glycoprotein substrate | - | 0.6827 | 68.27% |
| CYP3A4 substrate | + | 0.6383 | 63.83% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | + | 0.5764 | 57.64% |
| CYP3A4 inhibition | - | 0.9264 | 92.64% |
| CYP2C9 inhibition | - | 0.7814 | 78.14% |
| CYP2C19 inhibition | - | 0.7897 | 78.97% |
| CYP2D6 inhibition | - | 0.8442 | 84.42% |
| CYP1A2 inhibition | - | 0.6986 | 69.86% |
| CYP2C8 inhibition | - | 0.9390 | 93.90% |
| CYP inhibitory promiscuity | - | 0.7732 | 77.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6161 | 61.61% |
| Carcinogenicity (trinary) | Non-required | 0.6402 | 64.02% |
| Eye corrosion | - | 0.9717 | 97.17% |
| Eye irritation | - | 0.9454 | 94.54% |
| Skin irritation | - | 0.7604 | 76.04% |
| Skin corrosion | - | 0.8968 | 89.68% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6573 | 65.73% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.8125 | 81.25% |
| skin sensitisation | - | 0.8402 | 84.02% |
| Respiratory toxicity | + | 0.9222 | 92.22% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8716 | 87.16% |
| Acute Oral Toxicity (c) | III | 0.5929 | 59.29% |
| Estrogen receptor binding | - | 0.7535 | 75.35% |
| Androgen receptor binding | - | 0.8307 | 83.07% |
| Thyroid receptor binding | - | 0.6909 | 69.09% |
| Glucocorticoid receptor binding | - | 0.6487 | 64.87% |
| Aromatase binding | - | 0.6071 | 60.71% |
| PPAR gamma | - | 0.7965 | 79.65% |
| Honey bee toxicity | - | 0.8819 | 88.19% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9276 | 92.76% |
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 |
|---|---|---|---|---|
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 96.15% | 90.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 95.41% | 98.59% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.33% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.23% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.94% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.54% | 98.95% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 91.17% | 83.57% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.94% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.93% | 94.73% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.11% | 93.99% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.18% | 96.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 85.57% | 85.49% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.86% | 94.75% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.88% | 96.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.43% | 98.75% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.23% | 92.68% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 82.49% | 95.48% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 82.27% | 93.53% |
| CHEMBL240 | Q12809 | HERG | 82.11% | 89.76% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.11% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.04% | 89.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.79% | 86.92% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 80.59% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 155770250 |
| LOTUS | LTS0047430 |
| wikiData | Q105203463 |