5-[1-[5-[2-(Dimethylamino)pentyl]oxolan-2-yl]propyl]-2,6,11-trimethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione
| Internal ID | 09d45616-9c4e-4691-9d64-13e6af642368 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 5-[1-[5-[2-(dimethylamino)pentyl]oxolan-2-yl]propyl]-2,6,11-trimethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H63NO7/c1-9-12-25(37(7)8)20-27-15-17-33(41-27)29(11-3)34-22(4)30-18-19-32(43-30)24(6)35(38)42-26(13-10-2)21-28-14-16-31(40-28)23(5)36(39)44-34/h22-34H,9-21H2,1-8H3 |
| InChI Key | FRHDXFWFRFEISX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H63NO7 |
| Molecular Weight | 621.90 g/mol |
| Exact Mass | 621.46045335 g/mol |
| Topological Polar Surface Area (TPSA) | 83.50 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 6.71 |
| 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]propyl]-2,6,11-trimethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/87753d50-8671-11ee-8c17-1ded70f5b5ea.jpg "2D Structure of 5-[1-[5-[2-(Dimethylamino)pentyl]oxolan-2-yl]propyl]-2,6,11-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 | - | 0.7574 | 75.74% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4514 | 45.14% |
| OATP2B1 inhibitior | - | 0.8623 | 86.23% |
| OATP1B1 inhibitior | + | 0.8651 | 86.51% |
| OATP1B3 inhibitior | + | 0.9285 | 92.85% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8194 | 81.94% |
| P-glycoprotein inhibitior | + | 0.7641 | 76.41% |
| P-glycoprotein substrate | + | 0.7590 | 75.90% |
| CYP3A4 substrate | + | 0.6753 | 67.53% |
| 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 | - | 0.6319 | 63.19% |
| 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 | - | 0.8847 | 88.47% |
| Skin irritation | - | 0.7725 | 77.25% |
| Skin corrosion | - | 0.8732 | 87.32% |
| Ames mutagenesis | - | 0.5383 | 53.83% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4212 | 42.12% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8746 | 87.46% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6706 | 67.06% |
| Acute Oral Toxicity (c) | III | 0.7006 | 70.06% |
| Estrogen receptor binding | + | 0.7397 | 73.97% |
| Androgen receptor binding | + | 0.5805 | 58.05% |
| Thyroid receptor binding | - | 0.6363 | 63.63% |
| Glucocorticoid receptor binding | + | 0.6046 | 60.46% |
| Aromatase binding | + | 0.5864 | 58.64% |
| PPAR gamma | + | 0.5369 | 53.69% |
| Honey bee toxicity | - | 0.7521 | 75.21% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| 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 | 97.34% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.29% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.17% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.78% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.00% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.81% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.54% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.46% | 96.47% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.60% | 97.79% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 83.21% | 95.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.91% | 91.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.49% | 93.04% |
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 | 73228225 |
| LOTUS | LTS0233518 |
| wikiData | Q105000177 |