S-(-)-7,8-Didehydrocorydalmine
| Internal ID | e4bb7104-f666-47c6-971b-fc1bb81ea709 |
| Taxonomy | Organoheterocyclic compounds > Tetrahydroisoquinolines |
| IUPAC Name | (13aS)-2,3,9-trimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-10-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H21NO4/c1-23-18-9-13-6-7-21-11-15-12(4-5-17(22)20(15)25-3)8-16(21)14(13)10-19(18)24-2/h4-5,9-11,16H,6-8H2,1-3H3/p+1/t16-/m0/s1 |
| InChI Key | QNOSFYBUFNXOFH-INIZCTEOSA-O |
| Popularity | 2 references in papers |
| Molecular Formula | C20H22NO4+ |
| Molecular Weight | 340.40 g/mol |
| Exact Mass | 340.15488318 g/mol |
| Topological Polar Surface Area (TPSA) | 50.90 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.70 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| S-(-)-7,8-Didehydrocorydalmine |
| CHEMBL1270645 |
| CHEMBL1618047 |
| BDBM50328689 |
| Q27138976 |
| S-(-)-7,8-didehydrocorydalminium salt trifluoroacetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5067 | 50.67% |
| Caco-2 | + | 0.9008 | 90.08% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8137 | 81.37% |
| OATP2B1 inhibitior | - | 0.8690 | 86.90% |
| OATP1B1 inhibitior | + | 0.9114 | 91.14% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.4903 | 49.03% |
| P-glycoprotein inhibitior | - | 0.4682 | 46.82% |
| P-glycoprotein substrate | - | 0.6894 | 68.94% |
| CYP3A4 substrate | + | 0.6113 | 61.13% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | + | 0.3707 | 37.07% |
| CYP3A4 inhibition | - | 0.6923 | 69.23% |
| CYP2C9 inhibition | - | 0.9219 | 92.19% |
| CYP2C19 inhibition | - | 0.7787 | 77.87% |
| CYP2D6 inhibition | + | 0.7450 | 74.50% |
| CYP1A2 inhibition | - | 0.5798 | 57.98% |
| CYP2C8 inhibition | + | 0.6456 | 64.56% |
| CYP inhibitory promiscuity | - | 0.8914 | 89.14% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6507 | 65.07% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.9359 | 93.59% |
| Skin irritation | - | 0.7554 | 75.54% |
| Skin corrosion | - | 0.9351 | 93.51% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4681 | 46.81% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8907 | 89.07% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7642 | 76.42% |
| Acute Oral Toxicity (c) | III | 0.6733 | 67.33% |
| Estrogen receptor binding | + | 0.9039 | 90.39% |
| Androgen receptor binding | + | 0.5206 | 52.06% |
| Thyroid receptor binding | + | 0.7343 | 73.43% |
| Glucocorticoid receptor binding | + | 0.6707 | 67.07% |
| Aromatase binding | - | 0.6724 | 67.24% |
| PPAR gamma | + | 0.5384 | 53.84% |
| Honey bee toxicity | - | 0.8846 | 88.46% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.6905 | 69.05% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.09% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.25% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.84% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.10% | 93.99% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 91.21% | 88.48% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.00% | 92.94% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 89.22% | 95.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.68% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.72% | 98.75% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 87.50% | 96.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.94% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.29% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.16% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.03% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.76% | 90.00% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 83.71% | 91.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.46% | 95.89% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 82.24% | 91.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.93% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.92% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.53% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.22% | 92.62% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.11% | 93.40% |
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