(3S,6R,9S,12R,15S,18R)-3-butyl-6,12,15,18-tetraisopropyl-4,10,16-trimethyl-9-sec-butyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
| Internal ID | 52875b8e-05b1-462e-a9ec-4ab43a23174f |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6R,9S,12R,15S,18R)-3-butan-2-yl-15-butyl-4,10,16-trimethyl-6,9,12,18-tetra(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/C35H61N3O9/c1-15-17-18-24-33(42)45-28(21(7)8)31(40)37(13)25(19(3)4)34(43)46-29(22(9)10)32(41)38(14)26(23(11)16-2)35(44)47-27(20(5)6)30(39)36(24)12/h19-29H,15-18H2,1-14H3/t23?,24-,25-,26-,27+,28+,29+/m0/s1 |
| InChI Key | VGOLHAPJYMAXRH-CKHUAROESA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C35H61N3O9 |
| Molecular Weight | 667.90 g/mol |
| Exact Mass | 667.44078053 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 4.08 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| 2-(N-Methyl-L-valine) Enniatin A |
| (3S,6R,9S,12R,15S,18R)-3-butyl-6,12,15,18-tetraisopropyl-4,10,16-trimethyl-9-sec-butyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6839 | 68.39% |
| Caco-2 | - | 0.7242 | 72.42% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4261 | 42.61% |
| OATP2B1 inhibitior | - | 0.7229 | 72.29% |
| OATP1B1 inhibitior | + | 0.8706 | 87.06% |
| OATP1B3 inhibitior | + | 0.9304 | 93.04% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8072 | 80.72% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | + | 0.7625 | 76.25% |
| P-glycoprotein substrate | - | 0.5422 | 54.22% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.8498 | 84.98% |
| CYP2C9 inhibition | - | 0.8182 | 81.82% |
| CYP2C19 inhibition | - | 0.8184 | 81.84% |
| CYP2D6 inhibition | - | 0.9417 | 94.17% |
| CYP1A2 inhibition | - | 0.8896 | 88.96% |
| CYP2C8 inhibition | - | 0.9399 | 93.99% |
| CYP inhibitory promiscuity | - | 0.9829 | 98.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6314 | 63.14% |
| Eye corrosion | - | 0.9788 | 97.88% |
| Eye irritation | - | 0.8881 | 88.81% |
| Skin irritation | - | 0.7742 | 77.42% |
| Skin corrosion | - | 0.8827 | 88.27% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6035 | 60.35% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8645 | 86.45% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6587 | 65.87% |
| Nephrotoxicity | + | 0.5566 | 55.66% |
| Acute Oral Toxicity (c) | III | 0.7149 | 71.49% |
| Estrogen receptor binding | + | 0.6934 | 69.34% |
| Androgen receptor binding | + | 0.6032 | 60.32% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6445 | 64.45% |
| Aromatase binding | + | 0.6320 | 63.20% |
| PPAR gamma | + | 0.5639 | 56.39% |
| Honey bee toxicity | - | 0.9234 | 92.34% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5052 | 50.52% |
| Fish aquatic toxicity | - | 0.6007 | 60.07% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.44% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.33% | 97.25% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 94.61% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.36% | 96.09% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 91.34% | 91.76% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.72% | 93.67% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.45% | 93.31% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.24% | 98.59% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.23% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.82% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.92% | 95.56% |
| CHEMBL1949 | P62937 | Cyclophilin A | 84.47% | 98.57% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.15% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.75% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.12% | 90.71% |
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 | 16727692 |
| LOTUS | LTS0074690 |
| wikiData | Q105285935 |