Tetrahydroscoulerine
| Internal ID | 60a59da1-635d-4289-a674-4e910580f563 |
| Taxonomy | Alkaloids and derivatives > Protoberberine alkaloids and derivatives |
| IUPAC Name | 17-methoxy-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-16-ol |
| SMILES (Canonical) | COC1=C(C=C2C(=C1)CC[N+]3=C2C=C4C=CC5=C(C4=C3)OCO5)O |
| SMILES (Isomeric) | COC1=C(C=C2C(=C1)CC[N+]3=C2C=C4C=CC5=C(C4=C3)OCO5)O |
| InChI | InChI=1S/C19H15NO4/c1-22-18-7-12-4-5-20-9-14-11(2-3-17-19(14)24-10-23-17)6-15(20)13(12)8-16(18)21/h2-3,6-9H,4-5,10H2,1H3/p+1 |
| InChI Key | BNXZOIDSAUKXGW-UHFFFAOYSA-O |
| Popularity | 0 references in papers |
| Molecular Formula | C19H16NO4+ |
| Molecular Weight | 322.30 g/mol |
| Exact Mass | 322.10793299 g/mol |
| Topological Polar Surface Area (TPSA) | 51.80 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.79 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7273 | 72.73% |
| Caco-2 | + | 0.9313 | 93.13% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5656 | 56.56% |
| OATP2B1 inhibitior | - | 0.8760 | 87.60% |
| OATP1B1 inhibitior | + | 0.8978 | 89.78% |
| OATP1B3 inhibitior | + | 0.9522 | 95.22% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7462 | 74.62% |
| P-glycoprotein inhibitior | - | 0.4926 | 49.26% |
| P-glycoprotein substrate | - | 0.7388 | 73.88% |
| CYP3A4 substrate | + | 0.5807 | 58.07% |
| CYP2C9 substrate | - | 0.8128 | 81.28% |
| CYP2D6 substrate | - | 0.7099 | 70.99% |
| CYP3A4 inhibition | - | 0.6196 | 61.96% |
| CYP2C9 inhibition | - | 0.8842 | 88.42% |
| CYP2C19 inhibition | - | 0.7033 | 70.33% |
| CYP2D6 inhibition | + | 0.8762 | 87.62% |
| CYP1A2 inhibition | + | 0.8578 | 85.78% |
| CYP2C8 inhibition | + | 0.4730 | 47.30% |
| CYP inhibitory promiscuity | + | 0.7911 | 79.11% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4470 | 44.70% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.8655 | 86.55% |
| Skin irritation | - | 0.7661 | 76.61% |
| Skin corrosion | - | 0.9430 | 94.30% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7589 | 75.89% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8685 | 86.85% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.5945 | 59.45% |
| Acute Oral Toxicity (c) | III | 0.6163 | 61.63% |
| Estrogen receptor binding | + | 0.9482 | 94.82% |
| Androgen receptor binding | + | 0.8201 | 82.01% |
| Thyroid receptor binding | + | 0.7169 | 71.69% |
| Glucocorticoid receptor binding | + | 0.8476 | 84.76% |
| Aromatase binding | - | 0.5628 | 56.28% |
| PPAR gamma | + | 0.8338 | 83.38% |
| Honey bee toxicity | - | 0.8220 | 82.20% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.6919 | 69.19% |
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 | 98.09% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.73% | 96.77% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.92% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.01% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 93.98% | 89.62% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 93.77% | 82.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.30% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.22% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.35% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.22% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.23% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.17% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.93% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.45% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.92% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.77% | 99.15% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.97% | 95.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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