12-hydroxy-N-(1,5,7-trihydroxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-8-yl)dodec-2-enamide
| Internal ID | 49646a62-da3e-4c8a-9260-4000f81d25e5 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | 12-hydroxy-N-(1,5,7-trihydroxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-8-yl)dodec-2-enamide |
| SMILES (Canonical) | C1C(C(C2C(C3C(C1(C2=O)O)O3)O)O)NC(=O)C=CCCCCCCCCCO |
| SMILES (Isomeric) | C1C(C(C2C(C3C(C1(C2=O)O)O3)O)O)NC(=O)C=CCCCCCCCCCO |
| InChI | InChI=1S/C21H33NO7/c23-11-9-7-5-3-1-2-4-6-8-10-14(24)22-13-12-21(28)19(27)15(16(13)25)17(26)18-20(21)29-18/h8,10,13,15-18,20,23,25-26,28H,1-7,9,11-12H2,(H,22,24) |
| InChI Key | XLHWNLUVIQKZKV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H33NO7 |
| Molecular Weight | 411.50 g/mol |
| Exact Mass | 411.22570239 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | -0.04 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 12-hydroxy-N-(1,5,7-trihydroxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-8-yl)dodec-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/12-hydroxy-n-157-trihydroxy-10-oxo-3-oxatricyclo431024decan-8-yldodec-2-enamide.jpg "2D Structure of 12-hydroxy-N-(1,5,7-trihydroxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-8-yl)dodec-2-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6293 | 62.93% |
| Caco-2 | - | 0.8934 | 89.34% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4250 | 42.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8845 | 88.45% |
| OATP1B3 inhibitior | + | 0.9426 | 94.26% |
| MATE1 inhibitior | - | 0.9646 | 96.46% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6648 | 66.48% |
| P-glycoprotein inhibitior | - | 0.6799 | 67.99% |
| P-glycoprotein substrate | - | 0.6496 | 64.96% |
| CYP3A4 substrate | + | 0.6242 | 62.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8753 | 87.53% |
| CYP3A4 inhibition | - | 0.9057 | 90.57% |
| CYP2C9 inhibition | - | 0.8841 | 88.41% |
| CYP2C19 inhibition | - | 0.8348 | 83.48% |
| CYP2D6 inhibition | - | 0.9127 | 91.27% |
| CYP1A2 inhibition | - | 0.8691 | 86.91% |
| CYP2C8 inhibition | - | 0.7310 | 73.10% |
| CYP inhibitory promiscuity | - | 0.9030 | 90.30% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6446 | 64.46% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.9657 | 96.57% |
| Skin irritation | - | 0.7633 | 76.33% |
| Skin corrosion | - | 0.9345 | 93.45% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7630 | 76.30% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5168 | 51.68% |
| skin sensitisation | - | 0.8443 | 84.43% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.6416 | 64.16% |
| Acute Oral Toxicity (c) | III | 0.5762 | 57.62% |
| Estrogen receptor binding | + | 0.6314 | 63.14% |
| Androgen receptor binding | - | 0.5475 | 54.75% |
| Thyroid receptor binding | - | 0.5599 | 55.99% |
| Glucocorticoid receptor binding | - | 0.4654 | 46.54% |
| Aromatase binding | - | 0.5336 | 53.36% |
| PPAR gamma | + | 0.6255 | 62.55% |
| Honey bee toxicity | - | 0.8640 | 86.40% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5751 | 57.51% |
| Fish aquatic toxicity | - | 0.5441 | 54.41% |
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 | 97.97% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.36% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.55% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.21% | 96.09% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 89.38% | 88.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.33% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.18% | 89.00% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 87.79% | 92.95% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.46% | 95.71% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 85.34% | 94.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.28% | 94.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.16% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.21% | 89.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.47% | 97.09% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.44% | 85.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.05% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.49% | 100.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.45% | 95.83% |
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 | 162898485 |
| LOTUS | LTS0036559 |
| wikiData | Q104201098 |