9,13-Dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione
| Internal ID | b1058dc7-dadc-43b8-ba10-18ba817a705f |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | 9,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H39NO8/c1-15-11-19-26(33)20(14-21(30)27(19)37-7)29-28(34)16(2)9-8-10-22(35-5)24(31)17(3)13-18(4)25(32)23(12-15)36-6/h8-10,13-15,18,22-25,31-32H,11-12H2,1-7H3,(H,29,34) |
| InChI Key | AZMUWZBGFKDVCZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H39NO8 |
| Molecular Weight | 517.60 g/mol |
| Exact Mass | 517.26756720 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.31 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 9,13-Dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione](https://plantaedb.com/storage/docs/compounds/2023/11/a1b79fa0-85d9-11ee-8a69-15ea24d5f061.jpg "2D Structure of 9,13-Dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9494 | 94.94% |
| Caco-2 | - | 0.6344 | 63.44% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4971 | 49.71% |
| OATP2B1 inhibitior | - | 0.8619 | 86.19% |
| OATP1B1 inhibitior | + | 0.8888 | 88.88% |
| OATP1B3 inhibitior | + | 0.9366 | 93.66% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9820 | 98.20% |
| P-glycoprotein inhibitior | + | 0.8739 | 87.39% |
| P-glycoprotein substrate | + | 0.8114 | 81.14% |
| CYP3A4 substrate | + | 0.6846 | 68.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8899 | 88.99% |
| CYP3A4 inhibition | - | 0.8949 | 89.49% |
| CYP2C9 inhibition | - | 0.8794 | 87.94% |
| CYP2C19 inhibition | - | 0.8504 | 85.04% |
| CYP2D6 inhibition | - | 0.9125 | 91.25% |
| CYP1A2 inhibition | - | 0.8425 | 84.25% |
| CYP2C8 inhibition | + | 0.4475 | 44.75% |
| CYP inhibitory promiscuity | - | 0.9240 | 92.40% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5754 | 57.54% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9446 | 94.46% |
| Skin irritation | - | 0.7676 | 76.76% |
| Skin corrosion | - | 0.9442 | 94.42% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5879 | 58.79% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8786 | 87.86% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4830 | 48.30% |
| Acute Oral Toxicity (c) | III | 0.6487 | 64.87% |
| Estrogen receptor binding | + | 0.7890 | 78.90% |
| Androgen receptor binding | + | 0.7357 | 73.57% |
| Thyroid receptor binding | + | 0.5854 | 58.54% |
| Glucocorticoid receptor binding | + | 0.7780 | 77.80% |
| Aromatase binding | - | 0.5194 | 51.94% |
| PPAR gamma | + | 0.7445 | 74.45% |
| Honey bee toxicity | - | 0.6313 | 63.13% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.4870 | 48.70% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.79% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.25% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.52% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.34% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.53% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.55% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.56% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.44% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.31% | 93.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.22% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.81% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.72% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.64% | 98.75% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.39% | 92.68% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.98% | 97.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.40% | 95.89% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.19% | 96.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.81% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.67% | 91.07% |
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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| There are no matching plants. |
| PubChem | 67512637 |
| LOTUS | LTS0067918 |
| wikiData | Q103816585 |