10-(1,4-Dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl)-7,9-dihydroxy-2,6,8-trimethylundeca-2,4-dienamide
| Internal ID | 44a7245f-1047-481a-bf74-b90ae555092c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 10-(1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl)-7,9-dihydroxy-2,6,8-trimethylundeca-2,4-dienamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H37NO5/c1-12(8-7-9-13(2)21(23)26)18(24)15(4)19(25)16(5)20-14(3)17-10-11-22(6,27-17)28-20/h7-9,12,14-20,24-25H,10-11H2,1-6H3,(H2,23,26) |
| InChI Key | GRVRRAOIXXYICO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H37NO5 |
| Molecular Weight | 395.50 g/mol |
| Exact Mass | 395.26717328 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 10-(1,4-Dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl)-7,9-dihydroxy-2,6,8-trimethylundeca-2,4-dienamide](https://plantaedb.com/storage/docs/compounds/2023/11/b08e72e0-857a-11ee-8a48-e12808bac5c8.jpg "2D Structure of 10-(1,4-Dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl)-7,9-dihydroxy-2,6,8-trimethylundeca-2,4-dienamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8004 | 80.04% |
| Caco-2 | - | 0.6431 | 64.31% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4061 | 40.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9021 | 90.21% |
| OATP1B3 inhibitior | + | 0.9461 | 94.61% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8572 | 85.72% |
| BSEP inhibitior | - | 0.4820 | 48.20% |
| P-glycoprotein inhibitior | - | 0.5971 | 59.71% |
| P-glycoprotein substrate | - | 0.6233 | 62.33% |
| CYP3A4 substrate | + | 0.6324 | 63.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8879 | 88.79% |
| CYP3A4 inhibition | - | 0.7658 | 76.58% |
| CYP2C9 inhibition | - | 0.7985 | 79.85% |
| CYP2C19 inhibition | - | 0.7913 | 79.13% |
| CYP2D6 inhibition | - | 0.9246 | 92.46% |
| CYP1A2 inhibition | - | 0.7387 | 73.87% |
| CYP2C8 inhibition | - | 0.6190 | 61.90% |
| CYP inhibitory promiscuity | - | 0.8875 | 88.75% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5412 | 54.12% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9800 | 98.00% |
| Skin irritation | - | 0.7112 | 71.12% |
| Skin corrosion | - | 0.9110 | 91.10% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6504 | 65.04% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8292 | 82.92% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5581 | 55.81% |
| Acute Oral Toxicity (c) | III | 0.5271 | 52.71% |
| Estrogen receptor binding | + | 0.6958 | 69.58% |
| Androgen receptor binding | - | 0.5669 | 56.69% |
| Thyroid receptor binding | + | 0.6591 | 65.91% |
| Glucocorticoid receptor binding | - | 0.4810 | 48.10% |
| Aromatase binding | + | 0.6925 | 69.25% |
| PPAR gamma | + | 0.6678 | 66.78% |
| Honey bee toxicity | - | 0.7559 | 75.59% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.4718 | 47.18% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.58% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.56% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.14% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.98% | 94.45% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 92.37% | 95.71% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.03% | 96.61% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.94% | 96.47% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.80% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.70% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.52% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.55% | 97.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 86.06% | 96.61% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.75% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.78% | 93.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.29% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.04% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.80% | 91.07% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.86% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.12% | 95.89% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.82% | 95.58% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.00% | 98.05% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.21% | 97.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162949867 |
| LOTUS | LTS0053915 |
| wikiData | Q104167438 |