5-[1-[5-[2-(Dimethylamino)pentyl]oxolan-2-yl]ethyl]-2-ethyl-6,11,15-trimethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione
| Internal ID | 80880704-e4c7-44f7-b8cb-f17d7bcc272d |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 5-[1-[5-[2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-2-ethyl-6,11,15-trimethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione |
| SMILES (Canonical) | CCCC1C(C2CCC(O2)C(C(=O)OC(C(C3CCC(O3)C(C(=O)O1)C)C)C(C)C4CCC(O4)CC(CCC)N(C)C)CC)C |
| SMILES (Isomeric) | CCCC1C(C2CCC(O2)C(C(=O)OC(C(C3CCC(O3)C(C(=O)O1)C)C)C(C)C4CCC(O4)CC(CCC)N(C)C)CC)C |
| InChI | InChI=1S/C37H65NO7/c1-10-13-26(38(8)9)21-27-15-16-31(41-27)23(5)35-24(6)32-17-18-33(42-32)25(7)36(39)44-29(14-11-2)22(4)30-19-20-34(43-30)28(12-3)37(40)45-35/h22-35H,10-21H2,1-9H3 |
| InChI Key | YKCUFYKQBDKOTO-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) | 6.96 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 5-[1-[5-[2-(Dimethylamino)pentyl]oxolan-2-yl]ethyl]-2-ethyl-6,11,15-trimethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/f4e481c0-81d4-11ee-8b8e-99fbe5969ab8.jpg "2D Structure of 5-[1-[5-[2-(Dimethylamino)pentyl]oxolan-2-yl]ethyl]-2-ethyl-6,11,15-trimethyl-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 | - | 0.7674 | 76.74% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4514 | 45.14% |
| OATP2B1 inhibitior | - | 0.8637 | 86.37% |
| OATP1B1 inhibitior | + | 0.8851 | 88.51% |
| OATP1B3 inhibitior | + | 0.9285 | 92.85% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8057 | 80.57% |
| P-glycoprotein inhibitior | + | 0.7449 | 74.49% |
| P-glycoprotein substrate | + | 0.6362 | 63.62% |
| CYP3A4 substrate | + | 0.6602 | 66.02% |
| 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 | - | 0.6681 | 66.81% |
| 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 | - | 0.8989 | 89.89% |
| Skin irritation | - | 0.7725 | 77.25% |
| Skin corrosion | - | 0.8732 | 87.32% |
| Ames mutagenesis | - | 0.5283 | 52.83% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5407 | 54.07% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| 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 | + | 0.6676 | 66.76% |
| Acute Oral Toxicity (c) | III | 0.7006 | 70.06% |
| Estrogen receptor binding | + | 0.6897 | 68.97% |
| Androgen receptor binding | + | 0.6054 | 60.54% |
| Thyroid receptor binding | - | 0.6310 | 63.10% |
| Glucocorticoid receptor binding | + | 0.6295 | 62.95% |
| Aromatase binding | + | 0.6324 | 63.24% |
| PPAR gamma | + | 0.5691 | 56.91% |
| Honey bee toxicity | - | 0.7927 | 79.27% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.52% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.68% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.62% | 97.25% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.17% | 98.59% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 89.14% | 95.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.05% | 96.47% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.46% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.20% | 90.17% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 86.54% | 98.77% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.61% | 93.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.19% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.90% | 94.73% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.70% | 94.66% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.31% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.78% | 97.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.24% | 98.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.08% | 96.77% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.05% | 96.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.31% | 91.11% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 80.84% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.70% | 89.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.19% | 98.05% |
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 | 162941243 |
| LOTUS | LTS0196616 |
| wikiData | Q104201787 |