Hydron;9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;bromide
| Internal ID | 0a1f2455-ad41-4650-bd59-b0fdb865f16b |
| Taxonomy | Alkaloids and derivatives > Amaryllidaceae alkaloids > Galanthamine-type amaryllidaceae alkaloids |
| IUPAC Name | hydron;9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;bromide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H21NO3.BrH/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17;/h3-6,12,14,19H,7-10H2,1-2H3;1H |
| InChI Key | QORVDGQLPPAFRS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H22BrNO3 |
| Molecular Weight | 368.30 g/mol |
| Exact Mass | 367.07831 g/mol |
| Topological Polar Surface Area (TPSA) | 41.90 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -1.03 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of Hydron;9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;bromide](https://plantaedb.com/storage/docs/compounds/2023/07/ffa0eb20-2211-11ee-bb6f-e9092f2883cc.jpg "2D Structure of Hydron;9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;bromide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9742 | 97.42% |
| Caco-2 | + | 0.8469 | 84.69% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Lysosomes | 0.6481 | 64.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9366 | 93.66% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7042 | 70.42% |
| P-glycoprotein inhibitior | - | 0.9165 | 91.65% |
| P-glycoprotein substrate | + | 0.5697 | 56.97% |
| CYP3A4 substrate | + | 0.7628 | 76.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4002 | 40.02% |
| CYP3A4 inhibition | - | 0.8582 | 85.82% |
| CYP2C9 inhibition | - | 0.8794 | 87.94% |
| CYP2C19 inhibition | - | 0.7560 | 75.60% |
| CYP2D6 inhibition | - | 0.6165 | 61.65% |
| CYP1A2 inhibition | - | 0.8539 | 85.39% |
| CYP2C8 inhibition | - | 0.7677 | 76.77% |
| CYP inhibitory promiscuity | - | 0.9250 | 92.50% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8723 | 87.23% |
| Carcinogenicity (trinary) | Non-required | 0.5647 | 56.47% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.9877 | 98.77% |
| Skin irritation | - | 0.8073 | 80.73% |
| Skin corrosion | - | 0.9373 | 93.73% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5207 | 52.07% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.9375 | 93.75% |
| skin sensitisation | - | 0.8065 | 80.65% |
| Respiratory toxicity | + | 0.9667 | 96.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7015 | 70.15% |
| Acute Oral Toxicity (c) | III | 0.5235 | 52.35% |
| Estrogen receptor binding | - | 0.6248 | 62.48% |
| Androgen receptor binding | - | 0.8513 | 85.13% |
| Thyroid receptor binding | + | 0.5953 | 59.53% |
| Glucocorticoid receptor binding | - | 0.6879 | 68.79% |
| Aromatase binding | - | 0.8282 | 82.82% |
| PPAR gamma | - | 0.6077 | 60.77% |
| Honey bee toxicity | - | 0.8379 | 83.79% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8409 | 84.09% |
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 | 99.25% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.35% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.22% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.93% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.23% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.80% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.70% | 86.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.25% | 89.62% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 86.66% | 90.95% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.74% | 91.03% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 82.50% | 94.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.99% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.71% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.18% | 100.00% |
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