5-[1-[5-[2-(Dimethylamino)pentyl]oxolan-2-yl]ethyl]-2,11-dimethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione
| Internal ID | d7d0faeb-fa4c-4210-ac3e-30be6f6143a6 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 5-[1-[5-[2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-2,11-dimethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H59NO7/c1-8-10-24(35(6)7)18-26-12-15-29(38-26)21(3)32-20-28-14-17-30(40-28)22(4)33(36)41-25(11-9-2)19-27-13-16-31(39-27)23(5)34(37)42-32/h21-32H,8-20H2,1-7H3 |
| InChI Key | LMZFBEZOFBHDSI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H59NO7 |
| Molecular Weight | 593.80 g/mol |
| Exact Mass | 593.42915322 g/mol |
| Topological Polar Surface Area (TPSA) | 83.50 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 6.08 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 5-[1-[5-[2-(Dimethylamino)pentyl]oxolan-2-yl]ethyl]-2,11-dimethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3dd52980-84ca-11ee-afc7-e1474982dc45.jpg "2D Structure of 5-[1-[5-[2-(Dimethylamino)pentyl]oxolan-2-yl]ethyl]-2,11-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 | - | 0.7500 | 75.00% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.4514 | 45.14% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.8925 | 89.25% |
| OATP1B3 inhibitior | + | 0.9285 | 92.85% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.7395 | 73.95% |
| P-glycoprotein inhibitior | + | 0.7493 | 74.93% |
| P-glycoprotein substrate | + | 0.7152 | 71.52% |
| CYP3A4 substrate | + | 0.6418 | 64.18% |
| 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 | - | 0.7786 | 77.86% |
| 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 | - | 0.8832 | 88.32% |
| Skin irritation | - | 0.7725 | 77.25% |
| Skin corrosion | - | 0.8732 | 87.32% |
| Ames mutagenesis | - | 0.5853 | 58.53% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4680 | 46.80% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| 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 | + | 0.7288 | 72.88% |
| Acute Oral Toxicity (c) | III | 0.7006 | 70.06% |
| Estrogen receptor binding | + | 0.7233 | 72.33% |
| Androgen receptor binding | - | 0.4913 | 49.13% |
| Thyroid receptor binding | - | 0.6365 | 63.65% |
| Glucocorticoid receptor binding | + | 0.5683 | 56.83% |
| Aromatase binding | + | 0.5761 | 57.61% |
| PPAR gamma | + | 0.5305 | 53.05% |
| Honey bee toxicity | - | 0.7306 | 73.06% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| 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 | 98.30% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.71% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.47% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.28% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.60% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.66% | 94.73% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.02% | 96.38% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 85.31% | 95.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.55% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.39% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.00% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.43% | 93.04% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.00% | 90.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.73% | 99.17% |
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 | 73228214 |
| LOTUS | LTS0082539 |
| wikiData | Q105154205 |