N-(7,13-dihydroxy-1,4,10,19-tetramethyl-17,18-dioxo-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-2-yl)-2-oxopropanamide
| Internal ID | f2978d75-ed48-4f51-8d55-9f5b2b048433 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | N-(7,13-dihydroxy-1,4,10,19-tetramethyl-17,18-dioxo-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-2-yl)-2-oxopropanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H33NO7/c1-14-6-9-18(28)10-8-15(2)12-21(26-23(31)17(4)27)25(5)22(30)16(3)20(33-24(25)32)13-19(29)11-7-14/h6-8,10-12,16,18-21,28-29H,9,13H2,1-5H3,(H,26,31) |
| InChI Key | ATDILMLBOZKFGI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H33NO7 |
| Molecular Weight | 459.50 g/mol |
| Exact Mass | 459.22570239 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.72 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of N-(7,13-dihydroxy-1,4,10,19-tetramethyl-17,18-dioxo-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-2-yl)-2-oxopropanamide](https://plantaedb.com/storage/docs/compounds/2023/11/d7481820-8729-11ee-9d10-4b809054cb69.jpg "2D Structure of N-(7,13-dihydroxy-1,4,10,19-tetramethyl-17,18-dioxo-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-2-yl)-2-oxopropanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8173 | 81.73% |
| Caco-2 | - | 0.6999 | 69.99% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5016 | 50.16% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8613 | 86.13% |
| OATP1B3 inhibitior | + | 0.9558 | 95.58% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9202 | 92.02% |
| P-glycoprotein inhibitior | + | 0.7403 | 74.03% |
| P-glycoprotein substrate | + | 0.5198 | 51.98% |
| CYP3A4 substrate | + | 0.6797 | 67.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8770 | 87.70% |
| CYP3A4 inhibition | - | 0.9850 | 98.50% |
| CYP2C9 inhibition | - | 0.9378 | 93.78% |
| CYP2C19 inhibition | - | 0.9269 | 92.69% |
| CYP2D6 inhibition | - | 0.9493 | 94.93% |
| CYP1A2 inhibition | - | 0.9421 | 94.21% |
| CYP2C8 inhibition | - | 0.6712 | 67.12% |
| CYP inhibitory promiscuity | - | 0.9776 | 97.76% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5421 | 54.21% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9618 | 96.18% |
| Skin irritation | - | 0.7185 | 71.85% |
| Skin corrosion | - | 0.9349 | 93.49% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4208 | 42.08% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6583 | 65.83% |
| skin sensitisation | - | 0.8387 | 83.87% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.8175 | 81.75% |
| Acute Oral Toxicity (c) | IV | 0.5025 | 50.25% |
| Estrogen receptor binding | + | 0.7191 | 71.91% |
| Androgen receptor binding | + | 0.5625 | 56.25% |
| Thyroid receptor binding | + | 0.5133 | 51.33% |
| Glucocorticoid receptor binding | + | 0.7365 | 73.65% |
| Aromatase binding | + | 0.6143 | 61.43% |
| PPAR gamma | + | 0.5493 | 54.93% |
| Honey bee toxicity | - | 0.7909 | 79.09% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.5571 | 55.71% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.25% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.02% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.21% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.50% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.83% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.58% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.47% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.70% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.26% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.62% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.01% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.76% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.64% | 100.00% |
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 | 422576 |
| LOTUS | LTS0094697 |
| wikiData | Q104918339 |