CID 70824163
| Internal ID | 36289d51-d21d-418d-9f82-0327721f6bd5 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | [(4E,6Z,8R,9R,10E,12S,13R,14S,16S,17R)-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42N2O8/c1-16-10-9-11-17(2)29(35)32-23-15-21(33)14-22(25(23)34)27(38-7)20(5)13-24(37-6)28(39-8)19(4)12-18(3)26(16)40-30(31)36/h9-12,14-16,19-20,24,26-28H,13H2,1-8H3,(H2,31,36)(H,32,35)/b10-9-,17-11+,18-12+/t16-,19+,20+,24+,26-,27-,28-/m1/s1 |
| InChI Key | PLTGBUPHJAKFMA-RCZMPJGQSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H42N2O8 |
| Molecular Weight | 558.70 g/mol |
| Exact Mass | 558.29411630 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.33 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| SCHEMBL13040915 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9723 | 97.23% |
| Caco-2 | - | 0.7079 | 70.79% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.4525 | 45.25% |
| OATP2B1 inhibitior | - | 0.7155 | 71.55% |
| OATP1B1 inhibitior | + | 0.8837 | 88.37% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9922 | 99.22% |
| P-glycoprotein inhibitior | + | 0.9614 | 96.14% |
| P-glycoprotein substrate | + | 0.9185 | 91.85% |
| CYP3A4 substrate | + | 0.6931 | 69.31% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8878 | 88.78% |
| CYP3A4 inhibition | - | 0.9022 | 90.22% |
| CYP2C9 inhibition | - | 0.8591 | 85.91% |
| CYP2C19 inhibition | - | 0.8005 | 80.05% |
| CYP2D6 inhibition | - | 0.8990 | 89.90% |
| CYP1A2 inhibition | - | 0.8034 | 80.34% |
| CYP2C8 inhibition | + | 0.6065 | 60.65% |
| CYP inhibitory promiscuity | - | 0.9351 | 93.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5215 | 52.15% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.9393 | 93.93% |
| Skin irritation | - | 0.7915 | 79.15% |
| Skin corrosion | - | 0.9434 | 94.34% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7233 | 72.33% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5908 | 59.08% |
| skin sensitisation | - | 0.8732 | 87.32% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6805 | 68.05% |
| Acute Oral Toxicity (c) | III | 0.6898 | 68.98% |
| Estrogen receptor binding | + | 0.8290 | 82.90% |
| Androgen receptor binding | + | 0.7595 | 75.95% |
| Thyroid receptor binding | + | 0.6283 | 62.83% |
| Glucocorticoid receptor binding | + | 0.8929 | 89.29% |
| Aromatase binding | + | 0.6451 | 64.51% |
| PPAR gamma | + | 0.7753 | 77.53% |
| Honey bee toxicity | - | 0.7317 | 73.17% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.7604 | 76.04% |
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 | 97.90% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.28% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.48% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.90% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.82% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.61% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.43% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.13% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.11% | 99.23% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.13% | 95.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.11% | 93.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.94% | 91.07% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.39% | 96.77% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.21% | 97.28% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.15% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.21% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.91% | 98.95% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.31% | 86.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.04% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.49% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 70824163 |
| LOTUS | LTS0262731 |
| wikiData | Q105211223 |