2-Hydroxy-3-methoxystrychnine
| Internal ID | f6dd9232-3147-4afb-b85b-d0d40175362f |
| Taxonomy | Alkaloids and derivatives > Strychnos alkaloids |
| IUPAC Name | (4aR,5aS,8aR,13aS,15aS,15bR)-10-hydroxy-11-methoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H24N2O4/c1-27-16-8-14-13(7-15(16)25)22-3-4-23-10-11-2-5-28-17-9-19(26)24(14)21(22)20(17)12(11)6-18(22)23/h2,7-8,12,17-18,20-21,25H,3-6,9-10H2,1H3/t12-,17-,18-,20-,21-,22+/m0/s1 |
| InChI Key | ABWRSFGMUNFXLV-QOQMYPBTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H24N2O4 |
| Molecular Weight | 380.40 g/mol |
| Exact Mass | 380.17360725 g/mol |
| Topological Polar Surface Area (TPSA) | 62.20 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.81 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 10-hydroxy-11-methoxystrychnine |
| CHEBI:132705 |
| 1103-85-1 |
| 2-hydroxy-3-methoxystrychnidin-10-one |
| RefChem:87389 |
| DTXSID301307923 |
| (4aR,5aS,8aR,13aS,15aS,15bR)-10-hydroxy-11-methoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | + | 0.8981 | 89.81% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7823 | 78.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9324 | 93.24% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.7630 | 76.30% |
| P-glycoprotein inhibitior | - | 0.6063 | 60.63% |
| P-glycoprotein substrate | + | 0.5924 | 59.24% |
| CYP3A4 substrate | + | 0.6708 | 67.08% |
| CYP2C9 substrate | - | 0.7908 | 79.08% |
| CYP2D6 substrate | + | 0.4360 | 43.60% |
| CYP3A4 inhibition | - | 0.8502 | 85.02% |
| CYP2C9 inhibition | - | 0.9190 | 91.90% |
| CYP2C19 inhibition | - | 0.9259 | 92.59% |
| CYP2D6 inhibition | - | 0.8894 | 88.94% |
| CYP1A2 inhibition | - | 0.7943 | 79.43% |
| CYP2C8 inhibition | + | 0.4891 | 48.91% |
| CYP inhibitory promiscuity | - | 0.8897 | 88.97% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5138 | 51.38% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.9429 | 94.29% |
| Skin irritation | - | 0.7819 | 78.19% |
| Skin corrosion | - | 0.9352 | 93.52% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7386 | 73.86% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.7469 | 74.69% |
| skin sensitisation | - | 0.8371 | 83.71% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.7244 | 72.44% |
| Acute Oral Toxicity (c) | III | 0.4402 | 44.02% |
| Estrogen receptor binding | + | 0.7851 | 78.51% |
| Androgen receptor binding | + | 0.7048 | 70.48% |
| Thyroid receptor binding | - | 0.7213 | 72.13% |
| Glucocorticoid receptor binding | + | 0.6945 | 69.45% |
| Aromatase binding | + | 0.6239 | 62.39% |
| PPAR gamma | + | 0.7286 | 72.86% |
| Honey bee toxicity | - | 0.7863 | 78.63% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8154 | 81.54% |
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 | 98.61% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 98.38% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.26% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.24% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.31% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.22% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.10% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.92% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.74% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.53% | 95.89% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 90.04% | 95.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.86% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.06% | 97.14% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.33% | 91.03% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.94% | 93.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.46% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.31% | 91.19% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 82.65% | 96.76% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.90% | 93.40% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.90% | 82.38% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.07% | 90.24% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.93% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 80.83% | 95.00% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 80.55% | 95.53% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.08% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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