[(1R,3S,4S,6S,9S,11S,15R)-11-methoxy-9-[2-[(E,3R)-3-methoxy-2-methylbut-1-enyl]-1,3-oxazol-4-yl]-4,6-dimethyl-17-methylidene-7-oxo-8,19-dioxabicyclo[13.3.1]nonadecan-3-yl] dihydrogen phosphate
| Internal ID | 9021d756-2100-4fac-9cab-3e8dba2d7a32 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [(1R,3S,4S,6S,9S,11S,15R)-11-methoxy-9-[2-[(E,3R)-3-methoxy-2-methylbut-1-enyl]-1,3-oxazol-4-yl]-4,6-dimethyl-17-methylidene-7-oxo-8,19-dioxabicyclo[13.3.1]nonadecan-3-yl] dihydrogen phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48NO10P/c1-18-11-24-10-8-9-23(37-7)15-28(26-17-38-29(31-26)14-19(2)22(5)36-6)40-30(32)21(4)13-20(3)27(41-42(33,34)35)16-25(12-18)39-24/h14,17,20-25,27-28H,1,8-13,15-16H2,2-7H3,(H2,33,34,35)/b19-14+/t20-,21-,22+,23-,24+,25+,27-,28-/m0/s1 |
| InChI Key | JWANWDQOGCBYGA-GZRAGYSVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48NO10P |
| Molecular Weight | 613.70 g/mol |
| Exact Mass | 613.30158373 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 5.92 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(1R,3S,4S,6S,9S,11S,15R)-11-methoxy-9-[2-[(E,3R)-3-methoxy-2-methylbut-1-enyl]-1,3-oxazol-4-yl]-4,6-dimethyl-17-methylidene-7-oxo-8,19-dioxabicyclo[13.3.1]nonadecan-3-yl] dihydrogen phosphate](https://plantaedb.com/storage/docs/compounds/2023/11/b19873a0-83e3-11ee-be91-854d55ad40fa.jpg "2D Structure of [(1R,3S,4S,6S,9S,11S,15R)-11-methoxy-9-[2-[(E,3R)-3-methoxy-2-methylbut-1-enyl]-1,3-oxazol-4-yl]-4,6-dimethyl-17-methylidene-7-oxo-8,19-dioxabicyclo[13.3.1]nonadecan-3-yl] dihydrogen phosphate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7931 | 79.31% |
| Caco-2 | - | 0.8099 | 80.99% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Plasma membrane | 0.4755 | 47.55% |
| OATP2B1 inhibitior | - | 0.7193 | 71.93% |
| OATP1B1 inhibitior | + | 0.8661 | 86.61% |
| OATP1B3 inhibitior | + | 0.9256 | 92.56% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7822 | 78.22% |
| BSEP inhibitior | + | 0.9740 | 97.40% |
| P-glycoprotein inhibitior | + | 0.7086 | 70.86% |
| P-glycoprotein substrate | + | 0.6903 | 69.03% |
| CYP3A4 substrate | + | 0.6973 | 69.73% |
| CYP2C9 substrate | - | 0.8105 | 81.05% |
| CYP2D6 substrate | - | 0.8813 | 88.13% |
| CYP3A4 inhibition | - | 0.6316 | 63.16% |
| CYP2C9 inhibition | - | 0.7276 | 72.76% |
| CYP2C19 inhibition | - | 0.6820 | 68.20% |
| CYP2D6 inhibition | - | 0.8848 | 88.48% |
| CYP1A2 inhibition | - | 0.6678 | 66.78% |
| CYP2C8 inhibition | + | 0.6001 | 60.01% |
| CYP inhibitory promiscuity | - | 0.8365 | 83.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5525 | 55.25% |
| Eye corrosion | - | 0.9767 | 97.67% |
| Eye irritation | - | 0.9318 | 93.18% |
| Skin irritation | - | 0.7521 | 75.21% |
| Skin corrosion | - | 0.9122 | 91.22% |
| Ames mutagenesis | - | 0.5954 | 59.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7205 | 72.05% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8346 | 83.46% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.7670 | 76.70% |
| Acute Oral Toxicity (c) | III | 0.4914 | 49.14% |
| Estrogen receptor binding | + | 0.7697 | 76.97% |
| Androgen receptor binding | + | 0.7134 | 71.34% |
| Thyroid receptor binding | - | 0.5151 | 51.51% |
| Glucocorticoid receptor binding | + | 0.7593 | 75.93% |
| Aromatase binding | + | 0.6735 | 67.35% |
| PPAR gamma | + | 0.6673 | 66.73% |
| Honey bee toxicity | - | 0.6585 | 65.85% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9787 | 97.87% |
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 | 94.78% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.72% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.96% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.55% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.20% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.89% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.47% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.79% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.75% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.71% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.67% | 92.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.07% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.12% | 86.33% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.04% | 97.05% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.55% | 86.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.77% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.77% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.81% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.41% | 96.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.04% | 97.53% |
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 | 163194202 |
| LOTUS | LTS0191895 |
| wikiData | Q105136054 |