MS-282b
| Internal ID | 5bb1be1b-ce8d-4f70-9459-096a9010ea79 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 5-[1-[5-[2-(dimethylamino)hexyl]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/C37H65NO7/c1-9-12-14-26(38(7)8)21-28-16-18-34(42-28)30(11-3)35-23(4)31-19-20-33(44-31)25(6)36(39)43-27(13-10-2)22-29-15-17-32(41-29)24(5)37(40)45-35/h23-35H,9-22H2,1-8H3 |
| InChI Key | ASGUSSBAORRPPV-UHFFFAOYSA-N |
| Popularity | 1 reference 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 | 8.10 |
| Atomic LogP (AlogP) | 7.10 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| CID 10258532 |
| 152759-50-7 |
| 5-[1-[5-[2-(Dimethylamino)hexyl]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 | - | 0.7614 | 76.14% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4514 | 45.14% |
| OATP2B1 inhibitior | - | 0.8618 | 86.18% |
| OATP1B1 inhibitior | + | 0.8571 | 85.71% |
| OATP1B3 inhibitior | + | 0.9285 | 92.85% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8479 | 84.79% |
| P-glycoprotein inhibitior | + | 0.7644 | 76.44% |
| P-glycoprotein substrate | + | 0.7826 | 78.26% |
| CYP3A4 substrate | + | 0.6909 | 69.09% |
| 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 | - | 0.5715 | 57.15% |
| 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 | - | 0.8760 | 87.60% |
| Skin irritation | - | 0.7725 | 77.25% |
| Skin corrosion | - | 0.8732 | 87.32% |
| Ames mutagenesis | - | 0.5483 | 54.83% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4900 | 49.00% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8746 | 87.46% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.7314 | 73.14% |
| Acute Oral Toxicity (c) | III | 0.7006 | 70.06% |
| Estrogen receptor binding | + | 0.7217 | 72.17% |
| Androgen receptor binding | + | 0.6214 | 62.14% |
| Thyroid receptor binding | - | 0.6305 | 63.05% |
| Glucocorticoid receptor binding | + | 0.5743 | 57.43% |
| Aromatase binding | + | 0.5860 | 58.60% |
| PPAR gamma | + | 0.5606 | 56.06% |
| Honey bee toxicity | - | 0.8021 | 80.21% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| 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 | 96.95% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.60% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.59% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.41% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.42% | 99.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.39% | 97.79% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.09% | 94.73% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.62% | 91.81% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.47% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.15% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.59% | 89.00% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 84.18% | 95.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.99% | 97.64% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.62% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.86% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.19% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.92% | 95.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.54% | 94.66% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.29% | 98.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.88% | 97.29% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.58% | 92.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.48% | 90.71% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.31% | 93.18% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.27% | 93.56% |
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 | 10258532 |
| LOTUS | LTS0002726 |
| wikiData | Q77564585 |