Hyrtioreticulin A
| Internal ID | 6d5d695c-4079-4d4a-8eb7-5b59b82aa7da |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | (1R,3S)-6-hydroxy-1-(1H-imidazol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid |
| SMILES (Canonical) | C1C(NC(C2=C1C3=C(N2)C=CC(=C3)O)CC4=CN=CN4)C(=O)O |
| SMILES (Isomeric) | C1[C@H](N[C@@H](C2=C1C3=C(N2)C=CC(=C3)O)CC4=CN=CN4)C(=O)O |
| InChI | InChI=1S/C16H16N4O3/c21-9-1-2-12-10(4-9)11-5-14(16(22)23)19-13(15(11)20-12)3-8-6-17-7-18-8/h1-2,4,6-7,13-14,19-21H,3,5H2,(H,17,18)(H,22,23)/t13-,14+/m1/s1 |
| InChI Key | VXURZHPEJYLPGK-KGLIPLIRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H16N4O3 |
| Molecular Weight | 312.32 g/mol |
| Exact Mass | 312.12224039 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | 1.48 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| CHEMBL2046768 |
| DTXSID601337656 |
| BDBM50387035 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9806 | 98.06% |
| Caco-2 | - | 0.7915 | 79.15% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6582 | 65.82% |
| OATP2B1 inhibitior | - | 0.7167 | 71.67% |
| OATP1B1 inhibitior | + | 0.8557 | 85.57% |
| OATP1B3 inhibitior | + | 0.9408 | 94.08% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.5843 | 58.43% |
| P-glycoprotein inhibitior | - | 0.9111 | 91.11% |
| P-glycoprotein substrate | + | 0.5474 | 54.74% |
| CYP3A4 substrate | + | 0.5380 | 53.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7673 | 76.73% |
| CYP3A4 inhibition | - | 0.8413 | 84.13% |
| CYP2C9 inhibition | - | 0.8155 | 81.55% |
| CYP2C19 inhibition | - | 0.8466 | 84.66% |
| CYP2D6 inhibition | + | 0.5221 | 52.21% |
| CYP1A2 inhibition | - | 0.7704 | 77.04% |
| CYP2C8 inhibition | + | 0.7620 | 76.20% |
| CYP inhibitory promiscuity | - | 0.5868 | 58.68% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7429 | 74.29% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.9422 | 94.22% |
| Skin irritation | - | 0.8094 | 80.94% |
| Skin corrosion | - | 0.9576 | 95.76% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6563 | 65.63% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8532 | 85.32% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7798 | 77.98% |
| Acute Oral Toxicity (c) | III | 0.5327 | 53.27% |
| Estrogen receptor binding | + | 0.5612 | 56.12% |
| Androgen receptor binding | + | 0.6505 | 65.05% |
| Thyroid receptor binding | - | 0.6429 | 64.29% |
| Glucocorticoid receptor binding | - | 0.4902 | 49.02% |
| Aromatase binding | + | 0.6317 | 63.17% |
| PPAR gamma | + | 0.7115 | 71.15% |
| Honey bee toxicity | - | 0.8690 | 86.90% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5774 | 57.74% |
| Fish aquatic toxicity | - | 0.4866 | 48.66% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.27% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.23% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.11% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.80% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.31% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.79% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.78% | 91.49% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 90.43% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.38% | 99.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.69% | 98.59% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 86.61% | 89.44% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.05% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.55% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.42% | 99.23% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 85.18% | 97.23% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.40% | 96.39% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.30% | 91.71% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.70% | 83.57% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.82% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.66% | 95.89% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.78% | 95.62% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.70% | 97.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.59% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.43% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.19% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 70694527 |
| LOTUS | LTS0031795 |
| wikiData | Q105298765 |