5-[6-(Hydroxymethyl)-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]-2-methyl-4-oxopent-2-enamide
| Internal ID | c23c10cb-46ea-43b2-8b44-2dd04b9b063f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 5-[6-(hydroxymethyl)-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]-2-methyl-4-oxopent-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H19NO5/c1-8(12(16)19)4-10(18)6-15-9-2-3-14(7-17,11(15)5-9)21-13(15)20/h4,9,11,17H,2-3,5-7H2,1H3,(H2,16,19) |
| InChI Key | BXWBZJGYSPICSH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H19NO5 |
| Molecular Weight | 293.31 g/mol |
| Exact Mass | 293.12632271 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | 0.08 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 5-[6-(Hydroxymethyl)-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]-2-methyl-4-oxopent-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/5-6-hydroxymethyl-8-oxo-7-oxatricyclo430039nonan-9-yl-2-methyl-4-oxopent-2-enamide.jpg "2D Structure of 5-[6-(Hydroxymethyl)-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]-2-methyl-4-oxopent-2-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9437 | 94.37% |
| Caco-2 | - | 0.8041 | 80.41% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7238 | 72.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9242 | 92.42% |
| OATP1B3 inhibitior | + | 0.9486 | 94.86% |
| MATE1 inhibitior | - | 0.9030 | 90.30% |
| OCT2 inhibitior | - | 0.6771 | 67.71% |
| BSEP inhibitior | - | 0.6926 | 69.26% |
| P-glycoprotein inhibitior | - | 0.9402 | 94.02% |
| P-glycoprotein substrate | - | 0.6712 | 67.12% |
| CYP3A4 substrate | + | 0.6015 | 60.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8989 | 89.89% |
| CYP3A4 inhibition | - | 0.8256 | 82.56% |
| CYP2C9 inhibition | - | 0.7934 | 79.34% |
| CYP2C19 inhibition | - | 0.7505 | 75.05% |
| CYP2D6 inhibition | - | 0.9191 | 91.91% |
| CYP1A2 inhibition | - | 0.8292 | 82.92% |
| CYP2C8 inhibition | - | 0.8256 | 82.56% |
| CYP inhibitory promiscuity | - | 0.8142 | 81.42% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9643 | 96.43% |
| Carcinogenicity (trinary) | Non-required | 0.4382 | 43.82% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.8889 | 88.89% |
| Skin irritation | - | 0.7234 | 72.34% |
| Skin corrosion | - | 0.9256 | 92.56% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5515 | 55.15% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.6306 | 63.06% |
| skin sensitisation | - | 0.8559 | 85.59% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.4693 | 46.93% |
| Acute Oral Toxicity (c) | III | 0.6059 | 60.59% |
| Estrogen receptor binding | + | 0.7219 | 72.19% |
| Androgen receptor binding | + | 0.6143 | 61.43% |
| Thyroid receptor binding | - | 0.5539 | 55.39% |
| Glucocorticoid receptor binding | + | 0.7495 | 74.95% |
| Aromatase binding | - | 0.5520 | 55.20% |
| PPAR gamma | + | 0.7326 | 73.26% |
| Honey bee toxicity | - | 0.8693 | 86.93% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8615 | 86.15% |
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 | 96.89% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.86% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.13% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.72% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.18% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.42% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.15% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.85% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.64% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.01% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.63% | 94.80% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.65% | 89.34% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.51% | 92.94% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.46% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.03% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.35% | 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 | 163065181 |
| LOTUS | LTS0018153 |
| wikiData | Q103817114 |