[3-[[1-[[5-Benzyl-2,8-di(butan-2-yl)-21-hydroxy-15-[(4-hydroxycyclohex-2-en-1-yl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate
| Internal ID | 55af9329-a38f-42a1-9153-ae201fea5604 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | [3-[[1-[[5-benzyl-2,8-di(butan-2-yl)-21-hydroxy-15-[(4-hydroxycyclohex-2-en-1-yl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C54H77N7O17S/c1-8-30(3)44-54(72)78-32(5)45(59-47(65)38(24-19-33-15-20-36(62)21-16-33)55-50(68)42(76-7)29-77-79(73,74)75)51(69)57-40(27-35-17-22-37(63)23-18-35)48(66)56-39-25-26-43(64)61(52(39)70)46(31(4)9-2)53(71)60(6)41(49(67)58-44)28-34-13-11-10-12-14-34/h10-17,20-22,30-32,35,37-46,62-64H,8-9,18-19,23-29H2,1-7H3,(H,55,68)(H,56,66)(H,57,69)(H,58,67)(H,59,65)(H,73,74,75) |
| InChI Key | DZGWKZQZDPEAAS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H77N7O17S |
| Molecular Weight | 1128.30 g/mol |
| Exact Mass | 1127.50966519 g/mol |
| Topological Polar Surface Area (TPSA) | 354.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 0.72 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
![2D Structure of [3-[[1-[[5-Benzyl-2,8-di(butan-2-yl)-21-hydroxy-15-[(4-hydroxycyclohex-2-en-1-yl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/88094e30-8565-11ee-86cc-f766eb263d20.jpg "2D Structure of [3-[[1-[[5-Benzyl-2,8-di(butan-2-yl)-21-hydroxy-15-[(4-hydroxycyclohex-2-en-1-yl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.8675 | 86.75% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.2825 | 28.25% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.8038 | 80.38% |
| OATP1B3 inhibitior | + | 0.9118 | 91.18% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9192 | 91.92% |
| P-glycoprotein inhibitior | + | 0.7465 | 74.65% |
| P-glycoprotein substrate | + | 0.8799 | 87.99% |
| CYP3A4 substrate | + | 0.7518 | 75.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.7450 | 74.50% |
| CYP2C9 inhibition | - | 0.7618 | 76.18% |
| CYP2C19 inhibition | - | 0.7503 | 75.03% |
| CYP2D6 inhibition | - | 0.8597 | 85.97% |
| CYP1A2 inhibition | - | 0.7864 | 78.64% |
| CYP2C8 inhibition | + | 0.8078 | 80.78% |
| CYP inhibitory promiscuity | - | 0.9397 | 93.97% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.5896 | 58.96% |
| Eye corrosion | - | 0.9787 | 97.87% |
| Eye irritation | - | 0.9005 | 90.05% |
| Skin irritation | - | 0.7670 | 76.70% |
| Skin corrosion | - | 0.9160 | 91.60% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3691 | 36.91% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6177 | 61.77% |
| skin sensitisation | - | 0.8428 | 84.28% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5951 | 59.51% |
| Acute Oral Toxicity (c) | III | 0.6027 | 60.27% |
| Estrogen receptor binding | + | 0.8030 | 80.30% |
| Androgen receptor binding | + | 0.7358 | 73.58% |
| Thyroid receptor binding | + | 0.6118 | 61.18% |
| Glucocorticoid receptor binding | + | 0.6801 | 68.01% |
| Aromatase binding | + | 0.5593 | 55.93% |
| PPAR gamma | + | 0.8203 | 82.03% |
| Honey bee toxicity | - | 0.6109 | 61.09% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9843 | 98.43% |
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 | 99.87% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.75% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.60% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.44% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 95.44% | 97.14% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 95.38% | 96.31% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.34% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.89% | 95.89% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.84% | 97.64% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 93.84% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.78% | 90.08% |
| CHEMBL4072 | P07858 | Cathepsin B | 92.97% | 93.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.68% | 97.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 91.52% | 94.66% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.38% | 96.38% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.23% | 98.59% |
| CHEMBL1801 | P00747 | Plasminogen | 90.10% | 92.44% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.89% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.71% | 93.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 89.20% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.20% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.93% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.72% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.64% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.35% | 99.17% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 87.25% | 92.22% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.30% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.81% | 93.03% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 84.05% | 92.12% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.83% | 91.19% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.79% | 98.05% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 83.52% | 92.67% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 82.70% | 95.34% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.54% | 95.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.12% | 91.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.56% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.49% | 94.73% |
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 | 56678273 |
| LOTUS | LTS0174634 |
| wikiData | Q104166459 |