(20-Hydroxy-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,22-dioxo-2-azabicyclo[16.3.1]docosa-4,6,10,18-tetraen-9-yl) carbamate
| Internal ID | 67438f0b-3807-4e03-ade7-93723beae62e |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (20-hydroxy-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,22-dioxo-2-azabicyclo[16.3.1]docosa-4,6,10,18-tetraen-9-yl) carbamate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H46N2O9/c1-16-10-9-11-23(37-5)28(41-30(31)36)18(3)12-17(2)27(40-8)24(38-6)13-19(4)26(39-7)21-14-20(33)15-22(25(21)34)32-29(16)35/h9-12,14,17,19-20,22-24,26-28,33H,13,15H2,1-8H3,(H2,31,36)(H,32,35) |
| InChI Key | QXJLBJGWHDFICK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46N2O9 |
| Molecular Weight | 578.70 g/mol |
| Exact Mass | 578.32033105 g/mol |
| Topological Polar Surface Area (TPSA) | 156.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.38 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (20-Hydroxy-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,22-dioxo-2-azabicyclo[16.3.1]docosa-4,6,10,18-tetraen-9-yl) carbamate](https://plantaedb.com/storage/docs/compounds/2023/11/d7adf400-8557-11ee-bb0c-a5b13ce4fc8f.jpg "2D Structure of (20-Hydroxy-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,22-dioxo-2-azabicyclo[16.3.1]docosa-4,6,10,18-tetraen-9-yl) carbamate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9442 | 94.42% |
| Caco-2 | - | 0.7586 | 75.86% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4155 | 41.55% |
| OATP2B1 inhibitior | - | 0.7174 | 71.74% |
| OATP1B1 inhibitior | + | 0.8719 | 87.19% |
| OATP1B3 inhibitior | + | 0.9359 | 93.59% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9396 | 93.96% |
| P-glycoprotein inhibitior | + | 0.8928 | 89.28% |
| P-glycoprotein substrate | + | 0.8472 | 84.72% |
| CYP3A4 substrate | + | 0.6837 | 68.37% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.8841 | 88.41% |
| CYP3A4 inhibition | - | 0.9234 | 92.34% |
| CYP2C9 inhibition | - | 0.8926 | 89.26% |
| CYP2C19 inhibition | - | 0.8597 | 85.97% |
| CYP2D6 inhibition | - | 0.9130 | 91.30% |
| CYP1A2 inhibition | - | 0.8705 | 87.05% |
| CYP2C8 inhibition | + | 0.5821 | 58.21% |
| CYP inhibitory promiscuity | - | 0.9775 | 97.75% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5338 | 53.38% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9401 | 94.01% |
| Skin irritation | - | 0.7766 | 77.66% |
| Skin corrosion | - | 0.9404 | 94.04% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4832 | 48.32% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6678 | 66.78% |
| skin sensitisation | - | 0.8686 | 86.86% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8694 | 86.94% |
| Acute Oral Toxicity (c) | III | 0.6352 | 63.52% |
| Estrogen receptor binding | + | 0.7528 | 75.28% |
| Androgen receptor binding | + | 0.6770 | 67.70% |
| Thyroid receptor binding | + | 0.5827 | 58.27% |
| Glucocorticoid receptor binding | + | 0.8384 | 83.84% |
| Aromatase binding | + | 0.5933 | 59.33% |
| PPAR gamma | + | 0.6460 | 64.60% |
| Honey bee toxicity | - | 0.6983 | 69.83% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.4933 | 49.33% |
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 | 97.77% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.03% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.51% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.89% | 92.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.88% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.30% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.23% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.37% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.95% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.25% | 97.25% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.76% | 95.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.34% | 98.95% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.55% | 86.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.15% | 99.23% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.04% | 97.28% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.95% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.42% | 96.77% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.09% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162815303 |
| LOTUS | LTS0175495 |
| wikiData | Q104196310 |