5-Oxobrucine
| Internal ID | cca578bd-668b-4f33-982e-1c50310e16b5 |
| Taxonomy | Alkaloids and derivatives > Strychnos alkaloids |
| IUPAC Name | (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-2,4a,5,5a,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-7,14-dione |
| SMILES (Canonical) | COC1=C(C=C2C(=C1)C34CC(=O)N5C3CC6C7C4N2C(=O)CC7OCC=C6C5)OC |
| SMILES (Isomeric) | COC1=C(C=C2C(=C1)[C@]34CC(=O)N5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC |
| InChI | InChI=1S/C23H24N2O5/c1-28-15-6-13-14(7-16(15)29-2)25-19(26)8-17-21-12-5-18-23(13,22(21)25)9-20(27)24(18)10-11(12)3-4-30-17/h3,6-7,12,17-18,21-22H,4-5,8-10H2,1-2H3/t12-,17-,18-,21-,22-,23+/m0/s1 |
| InChI Key | KPEKABODQFNIAE-DNEHAUKLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H24N2O5 |
| Molecular Weight | 408.40 g/mol |
| Exact Mass | 408.16852187 g/mol |
| Topological Polar Surface Area (TPSA) | 68.30 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 1.64 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| CHEBI:132707 |
| 2,3-dimethoxystrychnidine-10,18-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9881 | 98.81% |
| Caco-2 | + | 0.8736 | 87.36% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6854 | 68.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9120 | 91.20% |
| OATP1B3 inhibitior | + | 0.9445 | 94.45% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9308 | 93.08% |
| P-glycoprotein inhibitior | + | 0.7236 | 72.36% |
| P-glycoprotein substrate | + | 0.5581 | 55.81% |
| CYP3A4 substrate | + | 0.6644 | 66.44% |
| CYP2C9 substrate | - | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.7353 | 73.53% |
| CYP3A4 inhibition | - | 0.7103 | 71.03% |
| CYP2C9 inhibition | - | 0.8035 | 80.35% |
| CYP2C19 inhibition | - | 0.8313 | 83.13% |
| CYP2D6 inhibition | - | 0.9457 | 94.57% |
| CYP1A2 inhibition | - | 0.5431 | 54.31% |
| CYP2C8 inhibition | + | 0.4608 | 46.08% |
| CYP inhibitory promiscuity | - | 0.7415 | 74.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.4966 | 49.66% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.9551 | 95.51% |
| Skin irritation | - | 0.7969 | 79.69% |
| Skin corrosion | - | 0.9389 | 93.89% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7460 | 74.60% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8417 | 84.17% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.8859 | 88.59% |
| Acute Oral Toxicity (c) | III | 0.5701 | 57.01% |
| Estrogen receptor binding | + | 0.7171 | 71.71% |
| Androgen receptor binding | + | 0.7165 | 71.65% |
| Thyroid receptor binding | - | 0.7883 | 78.83% |
| Glucocorticoid receptor binding | + | 0.7797 | 77.97% |
| Aromatase binding | + | 0.5760 | 57.60% |
| PPAR gamma | + | 0.7191 | 71.91% |
| Honey bee toxicity | - | 0.7371 | 73.71% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9478 | 94.78% |
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 | 97.04% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.29% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.26% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.37% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.95% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.78% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.61% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.07% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.31% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.52% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.12% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.09% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.93% | 93.40% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.83% | 90.24% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.04% | 97.25% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 81.69% | 95.53% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.16% | 82.38% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.94% | 89.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.25% | 90.00% |
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