5-[[21-Hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-2-[(4-methoxyphenyl)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-[(2-hydroxy-3-methylpentanoyl)amino]-5-oxopentanoic acid
| Internal ID | 78cdec5e-5145-43f9-b7e8-2411f09c56bc |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 5-[[21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-2-[(4-methoxyphenyl)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-[(2-hydroxy-3-methylpentanoyl)amino]-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C54H71N7O16/c1-8-29(4)46(67)51(72)55-37(22-24-43(65)66)47(68)59-45-30(5)77-54(75)44(28(2)3)58-49(70)40(26-32-11-17-35(63)18-12-32)60(6)53(74)41(27-33-13-19-36(76-7)20-14-33)61-42(64)23-21-38(52(61)73)56-48(69)39(57-50(45)71)25-31-9-15-34(62)16-10-31/h9-20,28-30,37-42,44-46,62-64,67H,8,21-27H2,1-7H3,(H,55,72)(H,56,69)(H,57,71)(H,58,70)(H,59,68)(H,65,66) |
| InChI Key | JRWABASHXVMVPY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H71N7O16 |
| Molecular Weight | 1074.20 g/mol |
| Exact Mass | 1073.49572920 g/mol |
| Topological Polar Surface Area (TPSA) | 340.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 0.57 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of 5-[[21-Hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-2-[(4-methoxyphenyl)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-[(2-hydroxy-3-methylpentanoyl)amino]-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ddce3330-85f7-11ee-a043-e509d8535b8f.jpg "2D Structure of 5-[[21-Hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-2-[(4-methoxyphenyl)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-[(2-hydroxy-3-methylpentanoyl)amino]-5-oxopentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6946 | 69.46% |
| Caco-2 | - | 0.8660 | 86.60% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.3856 | 38.56% |
| OATP2B1 inhibitior | - | 0.7189 | 71.89% |
| OATP1B1 inhibitior | + | 0.8136 | 81.36% |
| OATP1B3 inhibitior | + | 0.9098 | 90.98% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8390 | 83.90% |
| BSEP inhibitior | + | 0.8809 | 88.09% |
| P-glycoprotein inhibitior | + | 0.7460 | 74.60% |
| P-glycoprotein substrate | + | 0.8719 | 87.19% |
| CYP3A4 substrate | + | 0.7353 | 73.53% |
| CYP2C9 substrate | - | 0.6038 | 60.38% |
| CYP2D6 substrate | - | 0.8347 | 83.47% |
| CYP3A4 inhibition | - | 0.7283 | 72.83% |
| CYP2C9 inhibition | - | 0.8588 | 85.88% |
| CYP2C19 inhibition | - | 0.8398 | 83.98% |
| CYP2D6 inhibition | - | 0.8609 | 86.09% |
| CYP1A2 inhibition | - | 0.9258 | 92.58% |
| CYP2C8 inhibition | + | 0.7197 | 71.97% |
| CYP inhibitory promiscuity | - | 0.9338 | 93.38% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6269 | 62.69% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9008 | 90.08% |
| Skin irritation | - | 0.7890 | 78.90% |
| Skin corrosion | - | 0.9311 | 93.11% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6564 | 65.64% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6221 | 62.21% |
| skin sensitisation | - | 0.9002 | 90.02% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8750 | 87.50% |
| Acute Oral Toxicity (c) | III | 0.6787 | 67.87% |
| Estrogen receptor binding | + | 0.8116 | 81.16% |
| Androgen receptor binding | + | 0.7407 | 74.07% |
| Thyroid receptor binding | + | 0.6296 | 62.96% |
| Glucocorticoid receptor binding | + | 0.6490 | 64.90% |
| Aromatase binding | + | 0.6147 | 61.47% |
| PPAR gamma | + | 0.8095 | 80.95% |
| Honey bee toxicity | - | 0.7157 | 71.57% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9117 | 91.17% |
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 | 99.73% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.44% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.12% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.39% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 95.39% | 95.89% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 95.03% | 94.66% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.00% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.94% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.43% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.61% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.40% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.01% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.69% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.40% | 97.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.16% | 99.15% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.29% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.97% | 93.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 89.76% | 96.61% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.16% | 91.19% |
| CHEMBL1949 | P62937 | Cyclophilin A | 88.83% | 98.57% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 88.61% | 96.31% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.03% | 93.67% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 86.51% | 98.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.41% | 99.23% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 85.48% | 92.12% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.30% | 97.64% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.29% | 93.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.04% | 93.99% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.28% | 82.38% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.66% | 85.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72795764 |
| LOTUS | LTS0166964 |
| wikiData | Q105134134 |