N-(2'-hydroxy-5-methoxy-3-oxospiro[7-oxabicyclo[4.1.0]heptane-2,5'-oxolane]-3'-yl)dodec-2-enamide
| Internal ID | 8a60f7d0-5540-436e-a89b-b0382627f2d2 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | N-(2'-hydroxy-5-methoxy-3-oxospiro[7-oxabicyclo[4.1.0]heptane-2,5'-oxolane]-3'-yl)dodec-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H35NO6/c1-3-4-5-6-7-8-9-10-11-12-18(25)23-15-14-22(29-21(15)26)17(24)13-16(27-2)19-20(22)28-19/h11-12,15-16,19-21,26H,3-10,13-14H2,1-2H3,(H,23,25) |
| InChI Key | DGRYDCBDRPFPAN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H35NO6 |
| Molecular Weight | 409.50 g/mol |
| Exact Mass | 409.24643784 g/mol |
| Topological Polar Surface Area (TPSA) | 97.40 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.40 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of N-(2'-hydroxy-5-methoxy-3-oxospiro[7-oxabicyclo[4.1.0]heptane-2,5'-oxolane]-3'-yl)dodec-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-2-hydroxy-5-methoxy-3-oxospiro7-oxabicyclo410heptane-25-oxolane-3-yldodec-2-enamide.jpg "2D Structure of N-(2'-hydroxy-5-methoxy-3-oxospiro[7-oxabicyclo[4.1.0]heptane-2,5'-oxolane]-3'-yl)dodec-2-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7415 | 74.15% |
| Caco-2 | - | 0.7074 | 70.74% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6004 | 60.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8278 | 82.78% |
| OATP1B3 inhibitior | + | 0.9165 | 91.65% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8822 | 88.22% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.4593 | 45.93% |
| P-glycoprotein substrate | + | 0.5162 | 51.62% |
| CYP3A4 substrate | + | 0.6728 | 67.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8738 | 87.38% |
| CYP3A4 inhibition | - | 0.6455 | 64.55% |
| CYP2C9 inhibition | - | 0.8005 | 80.05% |
| CYP2C19 inhibition | - | 0.8101 | 81.01% |
| CYP2D6 inhibition | - | 0.9053 | 90.53% |
| CYP1A2 inhibition | - | 0.8340 | 83.40% |
| CYP2C8 inhibition | + | 0.4509 | 45.09% |
| CYP inhibitory promiscuity | - | 0.8569 | 85.69% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5667 | 56.67% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9677 | 96.77% |
| Skin irritation | - | 0.7393 | 73.93% |
| Skin corrosion | - | 0.9197 | 91.97% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7133 | 71.33% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5152 | 51.52% |
| skin sensitisation | - | 0.8424 | 84.24% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.7286 | 72.86% |
| Acute Oral Toxicity (c) | III | 0.5080 | 50.80% |
| Estrogen receptor binding | + | 0.6048 | 60.48% |
| Androgen receptor binding | + | 0.6110 | 61.10% |
| Thyroid receptor binding | - | 0.5541 | 55.41% |
| Glucocorticoid receptor binding | - | 0.5153 | 51.53% |
| Aromatase binding | - | 0.4931 | 49.31% |
| PPAR gamma | + | 0.5561 | 55.61% |
| Honey bee toxicity | - | 0.8687 | 86.87% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.7375 | 73.75% |
| Fish aquatic toxicity | + | 0.9224 | 92.24% |
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 | 97.73% | 91.11% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 97.31% | 98.03% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.89% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.80% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.38% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.67% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.91% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.99% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.03% | 97.79% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 87.68% | 96.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.22% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.00% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.17% | 99.23% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.91% | 92.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.06% | 96.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.81% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.62% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.51% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.39% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.21% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.78% | 96.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.73% | 92.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163069600 |
| LOTUS | LTS0184338 |
| wikiData | Q103818375 |