12-Benzyl-6-butan-2-yl-24-(3-hydroxyoct-7-yn-2-yl)-3,4,10,13,15,21-hexamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone
| Internal ID | 8439cadd-8e64-47e9-9943-0d1e38541e10 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 12-benzyl-6-butan-2-yl-24-(3-hydroxyoct-7-yn-2-yl)-3,4,10,13,15,21-hexamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone |
| SMILES (Canonical) | CCC(C)C1C(=O)N(C(C(=O)OC(CC=C(C(=O)OC(C(=O)NC(C(=O)N(C(C(=O)N(CC(=O)N1)C)CC2=CC=CC=C2)C)C)CC(C)C)C)C(C)C(CCCC#C)O)C)C |
| SMILES (Isomeric) | CCC(C)C1C(=O)N(C(C(=O)OC(CC=C(C(=O)OC(C(=O)NC(C(=O)N(C(C(=O)N(CC(=O)N1)C)CC2=CC=CC=C2)C)C)CC(C)C)C)C(C)C(CCCC#C)O)C)C |
| InChI | InChI=1S/C46H69N5O10/c1-13-15-17-22-36(52)31(7)37-24-23-30(6)45(58)61-38(25-28(3)4)41(54)47-32(8)42(55)51(12)35(26-34-20-18-16-19-21-34)43(56)49(10)27-39(53)48-40(29(5)14-2)44(57)50(11)33(9)46(59)60-37/h1,16,18-21,23,28-29,31-33,35-38,40,52H,14-15,17,22,24-27H2,2-12H3,(H,47,54)(H,48,53) |
| InChI Key | RPWUMVNDBWYDLU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H69N5O10 |
| Molecular Weight | 852.10 g/mol |
| Exact Mass | 851.50444341 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 3.42 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7677 | 76.77% |
| Caco-2 | - | 0.8539 | 85.39% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5172 | 51.72% |
| OATP2B1 inhibitior | - | 0.7134 | 71.34% |
| OATP1B1 inhibitior | + | 0.8127 | 81.27% |
| OATP1B3 inhibitior | + | 0.8845 | 88.45% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9109 | 91.09% |
| P-glycoprotein inhibitior | + | 0.7686 | 76.86% |
| P-glycoprotein substrate | + | 0.8245 | 82.45% |
| CYP3A4 substrate | + | 0.7203 | 72.03% |
| CYP2C9 substrate | - | 0.5762 | 57.62% |
| CYP2D6 substrate | - | 0.8823 | 88.23% |
| CYP3A4 inhibition | + | 0.5894 | 58.94% |
| CYP2C9 inhibition | - | 0.8540 | 85.40% |
| CYP2C19 inhibition | - | 0.8066 | 80.66% |
| CYP2D6 inhibition | - | 0.9084 | 90.84% |
| CYP1A2 inhibition | - | 0.8413 | 84.13% |
| CYP2C8 inhibition | + | 0.7302 | 73.02% |
| CYP inhibitory promiscuity | - | 0.9836 | 98.36% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5474 | 54.74% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9108 | 91.08% |
| Skin irritation | - | 0.7635 | 76.35% |
| Skin corrosion | - | 0.9149 | 91.49% |
| Ames mutagenesis | - | 0.5654 | 56.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7210 | 72.10% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8634 | 86.34% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7112 | 71.12% |
| Acute Oral Toxicity (c) | III | 0.6528 | 65.28% |
| Estrogen receptor binding | + | 0.8383 | 83.83% |
| Androgen receptor binding | + | 0.7371 | 73.71% |
| Thyroid receptor binding | + | 0.6125 | 61.25% |
| Glucocorticoid receptor binding | + | 0.7749 | 77.49% |
| Aromatase binding | + | 0.6010 | 60.10% |
| PPAR gamma | + | 0.7922 | 79.22% |
| Honey bee toxicity | - | 0.7474 | 74.74% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8501 | 85.01% |
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 | 99.82% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.75% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.03% | 90.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.84% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.62% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.48% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.38% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.04% | 86.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.83% | 97.64% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.80% | 93.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.59% | 95.93% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.44% | 95.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.33% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.33% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.23% | 85.14% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 89.10% | 96.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.01% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.82% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.91% | 89.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 87.88% | 98.57% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.81% | 99.23% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.61% | 82.38% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.09% | 90.08% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.18% | 91.71% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 85.24% | 93.85% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 84.60% | 96.42% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.82% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.33% | 99.17% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 82.86% | 95.34% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.50% | 85.94% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.03% | 94.66% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.74% | 89.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.69% | 100.00% |
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 | 73003552 |
| LOTUS | LTS0223074 |
| wikiData | Q104196839 |