(1S,8S,10S,11R,12S,13S)-4,12-dimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-triene-3,11,13-triol
| Internal ID | 3ea0d60d-ee66-42dd-85bf-0b8ec793fc47 |
| Taxonomy | Alkaloids and derivatives > Hasubanan alkaloids |
| IUPAC Name | (1S,8S,10S,11R,12S,13S)-4,12-dimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-triene-3,11,13-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H25NO6/c1-20-7-6-17-8-11(21)16(25-3)19(23)18(17,20)9-13(26-19)10-4-5-12(24-2)15(22)14(10)17/h4-5,11,13,16,21-23H,6-9H2,1-3H3/t11-,13-,16-,17-,18-,19-/m0/s1 |
| InChI Key | UHRGPVJRLXHZFG-AMTPKYOQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H25NO6 |
| Molecular Weight | 363.40 g/mol |
| Exact Mass | 363.16818752 g/mol |
| Topological Polar Surface Area (TPSA) | 91.60 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.66 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1S,8S,10S,11R,12S,13S)-4,12-dimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-triene-3,11,13-triol](https://plantaedb.com/storage/docs/compounds/2023/07/0abbb270-24b4-11ee-818a-db1a18b3aaba.jpg "2D Structure of (1S,8S,10S,11R,12S,13S)-4,12-dimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-triene-3,11,13-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8107 | 81.07% |
| Caco-2 | + | 0.6471 | 64.71% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.6438 | 64.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9328 | 93.28% |
| OATP1B3 inhibitior | + | 0.9343 | 93.43% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6599 | 65.99% |
| BSEP inhibitior | - | 0.8829 | 88.29% |
| P-glycoprotein inhibitior | - | 0.8733 | 87.33% |
| P-glycoprotein substrate | + | 0.6467 | 64.67% |
| CYP3A4 substrate | + | 0.6609 | 66.09% |
| CYP2C9 substrate | - | 0.8056 | 80.56% |
| CYP2D6 substrate | + | 0.4445 | 44.45% |
| CYP3A4 inhibition | - | 0.8408 | 84.08% |
| CYP2C9 inhibition | - | 0.8570 | 85.70% |
| CYP2C19 inhibition | - | 0.7869 | 78.69% |
| CYP2D6 inhibition | - | 0.8654 | 86.54% |
| CYP1A2 inhibition | - | 0.9133 | 91.33% |
| CYP2C8 inhibition | - | 0.6603 | 66.03% |
| CYP inhibitory promiscuity | - | 0.9305 | 93.05% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5642 | 56.42% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9670 | 96.70% |
| Skin irritation | - | 0.7994 | 79.94% |
| Skin corrosion | - | 0.9414 | 94.14% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5699 | 56.99% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.6072 | 60.72% |
| skin sensitisation | - | 0.8547 | 85.47% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.8531 | 85.31% |
| Acute Oral Toxicity (c) | II | 0.4121 | 41.21% |
| Estrogen receptor binding | + | 0.7126 | 71.26% |
| Androgen receptor binding | + | 0.7395 | 73.95% |
| Thyroid receptor binding | + | 0.6340 | 63.40% |
| Glucocorticoid receptor binding | + | 0.5841 | 58.41% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5578 | 55.78% |
| Honey bee toxicity | - | 0.8602 | 86.02% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8342 | 83.42% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL236 | P41143 | Delta opioid receptor |
700 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.19% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.26% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.32% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.34% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.01% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.46% | 94.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 91.22% | 91.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.90% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.17% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.04% | 97.25% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.95% | 89.62% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 85.37% | 96.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.28% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.22% | 89.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.22% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.88% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.54% | 92.94% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 81.31% | 91.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.81% | 98.75% |
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