3,9,15-Tri(butan-2-yl)-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
| Internal ID | a204a907-5967-40df-8627-df62dab23f51 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3,9,15-tri(butan-2-yl)-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H63N3O9/c1-16-22(10)25-34(43)46-29(20(6)7)32(41)38(14)27(24(12)18-3)36(45)48-30(21(8)9)33(42)39(15)26(23(11)17-2)35(44)47-28(19(4)5)31(40)37(25)13/h19-30H,16-18H2,1-15H3 |
| InChI Key | TWHBYJSVDCWICV-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C36H63N3O9 |
| Molecular Weight | 681.90 g/mol |
| Exact Mass | 681.45643060 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 4.32 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| 3,9,15-tri(butan-2-yl)-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone |
| SCHEMBL283234 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5755 | 57.55% |
| Caco-2 | - | 0.7305 | 73.05% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4555 | 45.55% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.9061 | 90.61% |
| OATP1B3 inhibitior | + | 0.9315 | 93.15% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8396 | 83.96% |
| P-glycoprotein inhibitior | + | 0.7326 | 73.26% |
| P-glycoprotein substrate | - | 0.7997 | 79.97% |
| CYP3A4 substrate | - | 0.6209 | 62.09% |
| CYP2C9 substrate | + | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.8703 | 87.03% |
| CYP2C9 inhibition | - | 0.8027 | 80.27% |
| CYP2C19 inhibition | - | 0.8192 | 81.92% |
| CYP2D6 inhibition | - | 0.9352 | 93.52% |
| CYP1A2 inhibition | - | 0.8944 | 89.44% |
| CYP2C8 inhibition | - | 0.9931 | 99.31% |
| CYP inhibitory promiscuity | - | 0.9752 | 97.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7607 | 76.07% |
| Carcinogenicity (trinary) | Non-required | 0.6060 | 60.60% |
| Eye corrosion | - | 0.9760 | 97.60% |
| Eye irritation | - | 0.8702 | 87.02% |
| Skin irritation | - | 0.7869 | 78.69% |
| Skin corrosion | - | 0.9232 | 92.32% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5469 | 54.69% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8694 | 86.94% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5837 | 58.37% |
| Nephrotoxicity | + | 0.4870 | 48.70% |
| Acute Oral Toxicity (c) | III | 0.6626 | 66.26% |
| Estrogen receptor binding | + | 0.7043 | 70.43% |
| Androgen receptor binding | + | 0.5473 | 54.73% |
| Thyroid receptor binding | + | 0.5526 | 55.26% |
| Glucocorticoid receptor binding | + | 0.5997 | 59.97% |
| Aromatase binding | + | 0.6408 | 64.08% |
| PPAR gamma | + | 0.5960 | 59.60% |
| Honey bee toxicity | - | 0.8967 | 89.67% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.6152 | 61.52% |
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 | 97.42% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.08% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.56% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.78% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.81% | 95.56% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 83.32% | 91.76% |
| CHEMBL1949 | P62937 | Cyclophilin A | 83.29% | 98.57% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.72% | 85.94% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.49% | 98.59% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.07% | 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 | 12309474 |
| LOTUS | LTS0238735 |
| wikiData | Q105265831 |