5-[[15-Benzyl-21-hydroxy-5-[(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 | 3d0cc54a-d0fd-4394-aaa3-4c65afa398cb |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 5-[[15-benzyl-21-hydroxy-5-[(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/C54H71N7O15/c1-8-30(4)46(66)51(71)55-37(23-25-43(64)65)47(67)59-45-31(5)76-54(74)44(29(2)3)58-49(69)40(27-33-14-18-35(62)19-15-33)60(6)53(73)41(28-34-16-20-36(75-7)21-17-34)61-42(63)24-22-38(52(61)72)56-48(68)39(57-50(45)70)26-32-12-10-9-11-13-32/h9-21,29-31,37-42,44-46,62-63,66H,8,22-28H2,1-7H3,(H,55,71)(H,56,68)(H,57,70)(H,58,69)(H,59,67)(H,64,65) |
| InChI Key | TZSKHHZFSLGYTL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H71N7O15 |
| Molecular Weight | 1058.20 g/mol |
| Exact Mass | 1057.50081458 g/mol |
| Topological Polar Surface Area (TPSA) | 320.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 0.86 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of 5-[[15-Benzyl-21-hydroxy-5-[(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/b19dacf0-8646-11ee-91a5-570c0a5d595b.jpg "2D Structure of 5-[[15-Benzyl-21-hydroxy-5-[(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 | - | 0.8668 | 86.68% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.3856 | 38.56% |
| OATP2B1 inhibitior | - | 0.7187 | 71.87% |
| OATP1B1 inhibitior | + | 0.8110 | 81.10% |
| OATP1B3 inhibitior | + | 0.9098 | 90.98% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8390 | 83.90% |
| BSEP inhibitior | + | 0.8775 | 87.75% |
| P-glycoprotein inhibitior | + | 0.7474 | 74.74% |
| P-glycoprotein substrate | + | 0.8715 | 87.15% |
| CYP3A4 substrate | + | 0.7404 | 74.04% |
| 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 | + | 0.7428 | 74.28% |
| CYP inhibitory promiscuity | - | 0.9338 | 93.38% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6269 | 62.69% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9016 | 90.16% |
| Skin irritation | - | 0.7890 | 78.90% |
| Skin corrosion | - | 0.9311 | 93.11% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6552 | 65.52% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6221 | 62.21% |
| skin sensitisation | - | 0.9002 | 90.02% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8586 | 85.86% |
| Acute Oral Toxicity (c) | III | 0.6787 | 67.87% |
| Estrogen receptor binding | + | 0.8257 | 82.57% |
| Androgen receptor binding | + | 0.7466 | 74.66% |
| Thyroid receptor binding | + | 0.6108 | 61.08% |
| Glucocorticoid receptor binding | + | 0.6533 | 65.33% |
| Aromatase binding | + | 0.6082 | 60.82% |
| PPAR gamma | + | 0.8115 | 81.15% |
| Honey bee toxicity | - | 0.7038 | 70.38% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| 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 | 99.85% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.37% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.52% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.51% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.18% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.46% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 96.05% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.96% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 95.35% | 97.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.85% | 90.08% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 92.90% | 94.66% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.56% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.04% | 97.64% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.21% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.03% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.92% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.55% | 99.23% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 89.31% | 96.31% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.56% | 93.67% |
| CHEMBL3837 | P07711 | Cathepsin L | 88.22% | 96.61% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 87.22% | 92.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.09% | 91.19% |
| CHEMBL1949 | P62937 | Cyclophilin A | 86.74% | 98.57% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.22% | 93.99% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.53% | 95.50% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 84.72% | 92.12% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 83.84% | 98.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.69% | 94.45% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.16% | 82.38% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.11% | 83.82% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.00% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.11% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162934095 |
| LOTUS | LTS0034535 |
| wikiData | Q104197985 |