5-[[2-Benzyl-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]-4-(hexanoylamino)-5-oxopentanoic acid
| Internal ID | 4a91b1e9-0f4c-4233-a3d1-27dee479bec9 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 5-[[2-benzyl-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]-4-(hexanoylamino)-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C53H69N7O14/c1-6-7-9-14-42(63)54-37(24-26-44(65)66)47(67)58-46-31(4)74-53(73)45(30(2)3)57-49(69)40(28-34-17-21-36(62)22-18-34)59(5)52(72)41(29-32-12-10-8-11-13-32)60-43(64)25-23-38(51(60)71)55-48(68)39(56-50(46)70)27-33-15-19-35(61)20-16-33/h8,10-13,15-22,30-31,37-41,43,45-46,61-62,64H,6-7,9,14,23-29H2,1-5H3,(H,54,63)(H,55,68)(H,56,70)(H,57,69)(H,58,67)(H,65,66) |
| InChI Key | IXBOOEYQWFLNRB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C53H69N7O14 |
| Molecular Weight | 1028.20 g/mol |
| Exact Mass | 1027.49024990 g/mol |
| Topological Polar Surface Area (TPSA) | 310.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 1.73 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of 5-[[2-Benzyl-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]-4-(hexanoylamino)-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/eb52be50-8729-11ee-9978-093e664b84ee.jpg "2D Structure of 5-[[2-Benzyl-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]-4-(hexanoylamino)-5-oxopentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5576 | 55.76% |
| Caco-2 | - | 0.8699 | 86.99% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5061 | 50.61% |
| OATP2B1 inhibitior | - | 0.7146 | 71.46% |
| OATP1B1 inhibitior | + | 0.8108 | 81.08% |
| OATP1B3 inhibitior | + | 0.9040 | 90.40% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8890 | 88.90% |
| BSEP inhibitior | + | 0.9321 | 93.21% |
| P-glycoprotein inhibitior | + | 0.7467 | 74.67% |
| P-glycoprotein substrate | + | 0.8855 | 88.55% |
| CYP3A4 substrate | + | 0.7256 | 72.56% |
| 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 | + | 0.7196 | 71.96% |
| 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 | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6479 | 64.79% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8957 | 89.57% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7485 | 74.85% |
| Acute Oral Toxicity (c) | III | 0.6664 | 66.64% |
| Estrogen receptor binding | + | 0.8310 | 83.10% |
| Androgen receptor binding | + | 0.7244 | 72.44% |
| Thyroid receptor binding | + | 0.6059 | 60.59% |
| Glucocorticoid receptor binding | + | 0.5479 | 54.79% |
| Aromatase binding | + | 0.5651 | 56.51% |
| PPAR gamma | + | 0.7799 | 77.99% |
| Honey bee toxicity | - | 0.7651 | 76.51% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5850 | 58.50% |
| 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 | 99.96% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 99.08% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.72% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.08% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.95% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 95.36% | 95.89% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.19% | 92.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.88% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.45% | 97.64% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.26% | 93.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 92.94% | 93.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.67% | 93.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.86% | 97.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.76% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.86% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.78% | 99.23% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 89.23% | 82.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.85% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.12% | 89.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 87.84% | 98.57% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.16% | 90.71% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.34% | 92.50% |
| CHEMBL3891 | P07384 | Calpain 1 | 86.00% | 93.04% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.20% | 90.93% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.13% | 97.33% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 84.96% | 97.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.93% | 99.35% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.93% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.93% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.31% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.82% | 86.33% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.33% | 95.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.76% | 94.66% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.76% | 97.09% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.18% | 89.50% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 81.12% | 100.00% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 80.81% | 99.52% |
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 | 56660251 |
| LOTUS | LTS0042109 |
| wikiData | Q104169221 |