9alpha-Hydroxy-13,14-didehydromatridine-15-one
| Internal ID | 188b1ab9-d6c6-48c8-9bcc-32c464b233c9 |
| Taxonomy | Alkaloids and derivatives > Lupin alkaloids > Matrine alkaloids |
| IUPAC Name | (1R,2R,9S,15S,17S)-15-hydroxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one |
| SMILES (Canonical) | C1CC2CN3C(CC=CC3=O)C4C2N(C1)CC(C4)O |
| SMILES (Isomeric) | C1C[C@H]2CN3[C@H](CC=CC3=O)[C@@H]4[C@H]2N(C1)C[C@H](C4)O |
| InChI | InChI=1S/C15H22N2O2/c18-11-7-12-13-4-1-5-14(19)17(13)8-10-3-2-6-16(9-11)15(10)12/h1,5,10-13,15,18H,2-4,6-9H2/t10-,11-,12+,13+,15-/m0/s1 |
| InChI Key | HAPHBHKQJIPUEP-WHPHWUKISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H22N2O2 |
| Molecular Weight | 262.35 g/mol |
| Exact Mass | 262.168127949 g/mol |
| Topological Polar Surface Area (TPSA) | 43.80 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.62 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| CHEMBL382625 |
| AKOS040734112 |
| 9alpha-Hydroxy-13,14-didehydromatridine-15-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9804 | 98.04% |
| Caco-2 | + | 0.8895 | 88.95% |
| Blood Brain Barrier | + | 0.8694 | 86.94% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6417 | 64.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9178 | 91.78% |
| OATP1B3 inhibitior | + | 0.9516 | 95.16% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8265 | 82.65% |
| P-glycoprotein inhibitior | - | 0.9657 | 96.57% |
| P-glycoprotein substrate | - | 0.6423 | 64.23% |
| CYP3A4 substrate | + | 0.5682 | 56.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7653 | 76.53% |
| CYP3A4 inhibition | - | 0.9615 | 96.15% |
| CYP2C9 inhibition | - | 0.9328 | 93.28% |
| CYP2C19 inhibition | - | 0.8416 | 84.16% |
| CYP2D6 inhibition | - | 0.9074 | 90.74% |
| CYP1A2 inhibition | - | 0.8331 | 83.31% |
| CYP2C8 inhibition | - | 0.9333 | 93.33% |
| CYP inhibitory promiscuity | - | 0.8990 | 89.90% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6171 | 61.71% |
| Eye corrosion | - | 0.9721 | 97.21% |
| Eye irritation | - | 0.8598 | 85.98% |
| Skin irritation | - | 0.6966 | 69.66% |
| Skin corrosion | - | 0.8537 | 85.37% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4651 | 46.51% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8804 | 88.04% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5631 | 56.31% |
| Acute Oral Toxicity (c) | III | 0.5743 | 57.43% |
| Estrogen receptor binding | - | 0.7946 | 79.46% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.6567 | 65.67% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.8279 | 82.79% |
| PPAR gamma | - | 0.6591 | 65.91% |
| Honey bee toxicity | - | 0.8605 | 86.05% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.9473 | 94.73% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.81% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.53% | 98.95% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 86.70% | 96.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.96% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.76% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.44% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.85% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.44% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.85% | 93.04% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.86% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.59% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.39% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12133310 |
| NPASS | NPC91036 |
| LOTUS | LTS0149427 |
| wikiData | Q105024979 |