4-(Hexanoylamino)-5-[[21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-5-oxopentanoic acid
| Internal ID | 0099f560-aeca-4850-a719-29cb2db2fcfe |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 4-(hexanoylamino)-5-[[21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C50H71N7O14/c1-8-9-10-11-39(60)51-34(21-23-41(62)63)44(64)55-43-29(6)71-50(70)42(28(4)5)54-46(66)37(26-31-14-18-33(59)19-15-31)56(7)49(69)38(24-27(2)3)57-40(61)22-20-35(48(57)68)52-45(65)36(53-47(43)67)25-30-12-16-32(58)17-13-30/h12-19,27-29,34-38,40,42-43,58-59,61H,8-11,20-26H2,1-7H3,(H,51,60)(H,52,65)(H,53,67)(H,54,66)(H,55,64)(H,62,63) |
| InChI Key | ACMHKGWLZHYQFH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C50H71N7O14 |
| Molecular Weight | 994.10 g/mol |
| Exact Mass | 993.50589996 g/mol |
| Topological Polar Surface Area (TPSA) | 310.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 1.54 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of 4-(Hexanoylamino)-5-[[21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/37339160-8231-11ee-9e79-2f0b68d2e648.jpg "2D Structure of 4-(Hexanoylamino)-5-[[21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-5-oxopentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5576 | 55.76% |
| Caco-2 | - | 0.8689 | 86.89% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5061 | 50.61% |
| OATP2B1 inhibitior | - | 0.7168 | 71.68% |
| OATP1B1 inhibitior | + | 0.8083 | 80.83% |
| OATP1B3 inhibitior | + | 0.9040 | 90.40% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8890 | 88.90% |
| BSEP inhibitior | + | 0.8928 | 89.28% |
| P-glycoprotein inhibitior | + | 0.7431 | 74.31% |
| P-glycoprotein substrate | + | 0.8894 | 88.94% |
| CYP3A4 substrate | + | 0.7262 | 72.62% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8595 | 85.95% |
| CYP3A4 inhibition | - | 0.6017 | 60.17% |
| CYP2C9 inhibition | - | 0.8770 | 87.70% |
| CYP2C19 inhibition | - | 0.8374 | 83.74% |
| CYP2D6 inhibition | - | 0.8515 | 85.15% |
| CYP1A2 inhibition | - | 0.9278 | 92.78% |
| CYP2C8 inhibition | + | 0.7150 | 71.50% |
| CYP inhibitory promiscuity | - | 0.9619 | 96.19% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6424 | 64.24% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9034 | 90.34% |
| Skin irritation | - | 0.7939 | 79.39% |
| Skin corrosion | - | 0.9272 | 92.72% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3874 | 38.74% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8957 | 89.57% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7692 | 76.92% |
| Acute Oral Toxicity (c) | III | 0.6664 | 66.64% |
| Estrogen receptor binding | + | 0.8280 | 82.80% |
| Androgen receptor binding | + | 0.7262 | 72.62% |
| Thyroid receptor binding | + | 0.5921 | 59.21% |
| Glucocorticoid receptor binding | + | 0.5780 | 57.80% |
| Aromatase binding | + | 0.5774 | 57.74% |
| PPAR gamma | + | 0.7862 | 78.62% |
| Honey bee toxicity | - | 0.7632 | 76.32% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6115 | 61.15% |
| Fish aquatic toxicity | + | 0.9638 | 96.38% |
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 | 99.95% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 99.03% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.15% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.69% | 90.08% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.11% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.24% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.59% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.34% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.11% | 93.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.68% | 92.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.65% | 93.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 93.63% | 90.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.76% | 90.71% |
| CHEMBL1949 | P62937 | Cyclophilin A | 91.79% | 98.57% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.73% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.23% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.07% | 92.50% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 89.62% | 82.38% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.37% | 96.90% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.97% | 93.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.68% | 97.14% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.07% | 97.64% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.88% | 99.35% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 87.14% | 94.66% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.72% | 89.50% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 86.43% | 85.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.95% | 95.89% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 85.79% | 97.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.29% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.27% | 91.19% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.88% | 95.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.72% | 97.09% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.58% | 93.04% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.26% | 97.25% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.01% | 97.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.00% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.81% | 100.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 82.19% | 96.61% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.05% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.84% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.47% | 96.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.44% | 97.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.20% | 96.47% |
| CHEMBL3776 | Q14790 | Caspase-8 | 80.62% | 97.06% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.59% | 86.33% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 80.21% | 97.29% |
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 | 56663778 |
| LOTUS | LTS0025625 |
| wikiData | Q103815992 |