CID 139588846
| Internal ID | 2000d42a-be09-4213-81f0-27aefc1b0c43 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 15-butan-2-yl-19-butyl-9-(hydroxymethyl)-16,18-dimethyl-6,12-di(propan-2-yl)-1-oxa-3,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H53N5O8/c1-10-12-13-22-19(8)29(41)35(9)25(18(7)11-2)28(40)34-24(17(5)6)27(39)32-20(15-36)26(38)33-23(16(3)4)21(37)14-31-30(42)43-22/h16-20,22-25,36H,10-15H2,1-9H3,(H,31,42)(H,32,39)(H,33,38)(H,34,40) |
| InChI Key | KTHLKVQYWJYAFG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H53N5O8 |
| Molecular Weight | 611.80 g/mol |
| Exact Mass | 611.38941367 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 1.12 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| CHEBI:220503 |
| 15-butan-2-yl-19-butyl-9-(hydroxymethyl)-16,18-dimethyl-6,12-di(propan-2-yl)-1-oxa-3,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5257 | 52.57% |
| Caco-2 | - | 0.8184 | 81.84% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.6211 | 62.11% |
| OATP2B1 inhibitior | - | 0.7163 | 71.63% |
| OATP1B1 inhibitior | + | 0.8156 | 81.56% |
| OATP1B3 inhibitior | + | 0.8969 | 89.69% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6091 | 60.91% |
| P-glycoprotein inhibitior | + | 0.6933 | 69.33% |
| P-glycoprotein substrate | + | 0.8060 | 80.60% |
| CYP3A4 substrate | + | 0.6228 | 62.28% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | - | 0.8520 | 85.20% |
| CYP3A4 inhibition | - | 0.6201 | 62.01% |
| CYP2C9 inhibition | - | 0.8506 | 85.06% |
| CYP2C19 inhibition | - | 0.8085 | 80.85% |
| CYP2D6 inhibition | - | 0.9162 | 91.62% |
| CYP1A2 inhibition | - | 0.8867 | 88.67% |
| CYP2C8 inhibition | - | 0.7420 | 74.20% |
| CYP inhibitory promiscuity | - | 0.9894 | 98.94% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5906 | 59.06% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.9236 | 92.36% |
| Skin irritation | - | 0.7796 | 77.96% |
| Skin corrosion | - | 0.9218 | 92.18% |
| Ames mutagenesis | - | 0.6954 | 69.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6467 | 64.67% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.7324 | 73.24% |
| skin sensitisation | - | 0.8589 | 85.89% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.5883 | 58.83% |
| Acute Oral Toxicity (c) | III | 0.6145 | 61.45% |
| Estrogen receptor binding | + | 0.6970 | 69.70% |
| Androgen receptor binding | + | 0.6176 | 61.76% |
| Thyroid receptor binding | + | 0.5677 | 56.77% |
| Glucocorticoid receptor binding | + | 0.6464 | 64.64% |
| Aromatase binding | + | 0.6607 | 66.07% |
| PPAR gamma | + | 0.6112 | 61.12% |
| Honey bee toxicity | - | 0.8955 | 89.55% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6152 | 61.52% |
| Fish aquatic toxicity | - | 0.7193 | 71.93% |
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 | 98.67% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.58% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.84% | 96.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 94.02% | 94.66% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.92% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.67% | 98.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.17% | 90.08% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.79% | 98.59% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.29% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.54% | 94.45% |
| CHEMBL1949 | P62937 | Cyclophilin A | 88.15% | 98.57% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.74% | 83.82% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 87.44% | 95.83% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.38% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.65% | 90.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.02% | 96.90% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 83.94% | 94.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.59% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.23% | 93.56% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 82.56% | 92.12% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.93% | 97.29% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.90% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.67% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.34% | 97.09% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 80.49% | 96.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.30% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588846 |
| LOTUS | LTS0206853 |
| wikiData | Q105145794 |