5-[1-[5-[2-(Dimethylamino)pentyl]oxolan-2-yl]propyl]-2-ethyl-6,11-dimethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione
| Internal ID | 065d4941-5847-46ac-a347-8d6c829a63ea |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 5-[1-[5-[2-(dimethylamino)pentyl]oxolan-2-yl]propyl]-2-ethyl-6,11-dimethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione |
| SMILES (Canonical) | CCCC1CC2CCC(O2)C(C(=O)OC(C(C3CCC(O3)C(C(=O)O1)C)C)C(CC)C4CCC(O4)CC(CCC)N(C)C)CC |
| SMILES (Isomeric) | CCCC1CC2CCC(O2)C(C(=O)OC(C(C3CCC(O3)C(C(=O)O1)C)C)C(CC)C4CCC(O4)CC(CCC)N(C)C)CC |
| InChI | InChI=1S/C37H65NO7/c1-9-13-25(38(7)8)21-27-15-17-33(41-27)29(11-3)35-23(5)31-19-20-32(44-31)24(6)36(39)43-26(14-10-2)22-28-16-18-34(42-28)30(12-4)37(40)45-35/h23-35H,9-22H2,1-8H3 |
| InChI Key | MIPOGGOTAQCDBI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H65NO7 |
| Molecular Weight | 635.90 g/mol |
| Exact Mass | 635.47610341 g/mol |
| Topological Polar Surface Area (TPSA) | 83.50 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 7.10 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 5-[1-[5-[2-(Dimethylamino)pentyl]oxolan-2-yl]propyl]-2-ethyl-6,11-dimethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/bc55d960-8639-11ee-be75-a3b41567304e.jpg "2D Structure of 5-[1-[5-[2-(Dimethylamino)pentyl]oxolan-2-yl]propyl]-2-ethyl-6,11-dimethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9278 | 92.78% |
| Caco-2 | - | 0.7638 | 76.38% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4514 | 45.14% |
| OATP2B1 inhibitior | - | 0.8622 | 86.22% |
| OATP1B1 inhibitior | + | 0.8547 | 85.47% |
| OATP1B3 inhibitior | + | 0.9285 | 92.85% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8375 | 83.75% |
| P-glycoprotein inhibitior | + | 0.7602 | 76.02% |
| P-glycoprotein substrate | + | 0.7650 | 76.50% |
| CYP3A4 substrate | + | 0.6948 | 69.48% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.7236 | 72.36% |
| CYP3A4 inhibition | - | 0.7163 | 71.63% |
| CYP2C9 inhibition | - | 0.9133 | 91.33% |
| CYP2C19 inhibition | - | 0.8793 | 87.93% |
| CYP2D6 inhibition | - | 0.8946 | 89.46% |
| CYP1A2 inhibition | - | 0.7108 | 71.08% |
| CYP2C8 inhibition | + | 0.4605 | 46.05% |
| CYP inhibitory promiscuity | - | 0.9919 | 99.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6165 | 61.65% |
| Eye corrosion | - | 0.9759 | 97.59% |
| Eye irritation | - | 0.8849 | 88.49% |
| Skin irritation | - | 0.7725 | 77.25% |
| Skin corrosion | - | 0.8732 | 87.32% |
| Ames mutagenesis | + | 0.5017 | 50.17% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4884 | 48.84% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8746 | 87.46% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.7211 | 72.11% |
| Acute Oral Toxicity (c) | III | 0.7006 | 70.06% |
| Estrogen receptor binding | + | 0.7368 | 73.68% |
| Androgen receptor binding | + | 0.5971 | 59.71% |
| Thyroid receptor binding | - | 0.6293 | 62.93% |
| Glucocorticoid receptor binding | + | 0.6101 | 61.01% |
| Aromatase binding | + | 0.6000 | 60.00% |
| PPAR gamma | + | 0.5417 | 54.17% |
| Honey bee toxicity | - | 0.7214 | 72.14% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8026 | 80.26% |
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 | 97.77% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.25% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.50% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.94% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.60% | 94.73% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.51% | 97.79% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.10% | 98.59% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.67% | 89.00% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 83.21% | 95.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.95% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.85% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.87% | 89.63% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.43% | 93.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.35% | 91.11% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.90% | 98.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.34% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73228237 |
| LOTUS | LTS0077544 |
| wikiData | Q105165144 |