Hordenine sulfate
| Internal ID | 79f90371-36d5-4e84-ac84-19b191b466a8 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenethylamines |
| IUPAC Name | 4-[2-(dimethylamino)ethyl]phenol;sulfuric acid |
| SMILES (Canonical) | CN(C)CCC1=CC=C(C=C1)O.OS(=O)(=O)O |
| SMILES (Isomeric) | CN(C)CCC1=CC=C(C=C1)O.OS(=O)(=O)O |
| InChI | InChI=1S/C10H15NO.H2O4S/c1-11(2)8-7-9-3-5-10(12)6-4-9;1-5(2,3)4/h3-6,12H,7-8H2,1-2H3;(H2,1,2,3,4) |
| InChI Key | OIIQUBZPQJNHQK-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H17NO5S |
| Molecular Weight | 263.31 g/mol |
| Exact Mass | 263.08274382 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.84 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| p-(2-(Dimethylamino)ethyl)phenol sulphate |
| Phenol, 4-(2-(dimethylamino)ethyl)-, sulfate (1:?) |
| Phenol, 4-[2-(dimethylamino)ethyl]-, sulfate (1:?) |
| RefChem:1094906 |
| 222-740-5 |
| 4-(2-(Dimethylamino)ethyl)phenol sulfate |
| 62493-39-4 |
| Hordenine sulfate dihydrate |
| Hordenine, sulfate |
| 4-(2-(Dimethylamino)ethyl)phenol sulfate (1:1) (salt) dihydrate |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7686 | 76.86% |
| Caco-2 | + | 0.9415 | 94.15% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4967 | 49.67% |
| OATP2B1 inhibitior | - | 0.8623 | 86.23% |
| OATP1B1 inhibitior | + | 0.8870 | 88.70% |
| OATP1B3 inhibitior | + | 0.9405 | 94.05% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9451 | 94.51% |
| P-glycoprotein inhibitior | - | 0.9843 | 98.43% |
| P-glycoprotein substrate | - | 0.7635 | 76.35% |
| CYP3A4 substrate | + | 0.5201 | 52.01% |
| CYP2C9 substrate | - | 0.7928 | 79.28% |
| CYP2D6 substrate | + | 0.5495 | 54.95% |
| CYP3A4 inhibition | - | 0.9686 | 96.86% |
| CYP2C9 inhibition | - | 0.7976 | 79.76% |
| CYP2C19 inhibition | - | 0.7879 | 78.79% |
| CYP2D6 inhibition | - | 0.8684 | 86.84% |
| CYP1A2 inhibition | - | 0.7222 | 72.22% |
| CYP2C8 inhibition | - | 0.9429 | 94.29% |
| CYP inhibitory promiscuity | - | 0.9419 | 94.19% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | + | 0.6554 | 65.54% |
| Carcinogenicity (trinary) | Non-required | 0.7012 | 70.12% |
| Eye corrosion | - | 0.9287 | 92.87% |
| Eye irritation | + | 0.8266 | 82.66% |
| Skin irritation | - | 0.7232 | 72.32% |
| Skin corrosion | - | 0.8235 | 82.35% |
| Ames mutagenesis | - | 0.7170 | 71.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5814 | 58.14% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.6198 | 61.98% |
| skin sensitisation | - | 0.7890 | 78.90% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8417 | 84.17% |
| Acute Oral Toxicity (c) | III | 0.6572 | 65.72% |
| Estrogen receptor binding | - | 0.8215 | 82.15% |
| Androgen receptor binding | + | 0.5217 | 52.17% |
| Thyroid receptor binding | - | 0.7319 | 73.19% |
| Glucocorticoid receptor binding | - | 0.8792 | 87.92% |
| Aromatase binding | - | 0.7484 | 74.84% |
| PPAR gamma | - | 0.7340 | 73.40% |
| Honey bee toxicity | - | 0.8611 | 86.11% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9073 | 90.73% |
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 | 96.81% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.45% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.01% | 95.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 90.84% | 93.10% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.16% | 94.73% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 83.27% | 83.57% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 82.76% | 93.53% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.96% | 90.08% |
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