9-Methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
| Internal ID | 95aaf49a-2e13-4d6f-9fff-0bee9fb82d26 |
| Taxonomy | Alkaloids and derivatives > Amaryllidaceae alkaloids > Galanthamine-type amaryllidaceae alkaloids |
| IUPAC Name | 9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol |
| SMILES (Canonical) | COC1=C2C3=C(CNCCC34C=CC(CC4O2)O)C=C1 |
| SMILES (Isomeric) | COC1=C2C3=C(CNCCC34C=CC(CC4O2)O)C=C1 |
| InChI | InChI=1S/C16H19NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,11,13,17-18H,6-9H2,1H3 |
| InChI Key | AIXQQSTVOSFSMO-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H19NO3 |
| Molecular Weight | 273.33 g/mol |
| Exact Mass | 273.13649347 g/mol |
| Topological Polar Surface Area (TPSA) | 50.70 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.51 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| FT-0666162 |
![2D Structure of 9-Methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol](https://plantaedb.com/storage/docs/compounds/2023/11/9-methoxy-11-oxa-4-azatetracyclo86101120617heptadeca-6177915-tetraen-14-ol.jpg "2D Structure of 9-Methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.6829 | 68.29% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4555 | 45.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9247 | 92.47% |
| OATP1B3 inhibitior | + | 0.9547 | 95.47% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6223 | 62.23% |
| P-glycoprotein inhibitior | - | 0.8818 | 88.18% |
| P-glycoprotein substrate | - | 0.5547 | 55.47% |
| CYP3A4 substrate | + | 0.6576 | 65.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.6405 | 64.05% |
| CYP3A4 inhibition | - | 0.6860 | 68.60% |
| CYP2C9 inhibition | - | 0.9015 | 90.15% |
| CYP2C19 inhibition | - | 0.7868 | 78.68% |
| CYP2D6 inhibition | - | 0.6280 | 62.80% |
| CYP1A2 inhibition | - | 0.8540 | 85.40% |
| CYP2C8 inhibition | - | 0.7198 | 71.98% |
| CYP inhibitory promiscuity | - | 0.7754 | 77.54% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5184 | 51.84% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9477 | 94.77% |
| Skin irritation | - | 0.7435 | 74.35% |
| Skin corrosion | - | 0.9184 | 91.84% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4802 | 48.02% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.8195 | 81.95% |
| skin sensitisation | - | 0.7201 | 72.01% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8265 | 82.65% |
| Acute Oral Toxicity (c) | III | 0.4531 | 45.31% |
| Estrogen receptor binding | - | 0.6799 | 67.99% |
| Androgen receptor binding | - | 0.7861 | 78.61% |
| Thyroid receptor binding | + | 0.6537 | 65.37% |
| Glucocorticoid receptor binding | - | 0.5268 | 52.68% |
| Aromatase binding | - | 0.7833 | 78.33% |
| PPAR gamma | - | 0.6262 | 62.62% |
| Honey bee toxicity | - | 0.7914 | 79.14% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.7994 | 79.94% |
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 | 98.65% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.39% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.52% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.98% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.41% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.97% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.79% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.80% | 86.33% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 84.16% | 96.39% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.17% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.65% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.15% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 11357792 |
| LOTUS | LTS0119338 |
| wikiData | Q104913034 |