(E)-N-((18Z)-6-(2-amino-2-oxoethyl)-12-benzyl-9-(1-hydroxyethyl)-3-(hydroxymethyl)-18-((4-hydroxyphenyl)methylidene)-19,22-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl)-3-(2-((E)-pent-1-enyl)phenyl)prop-2-enamide
| Internal ID | 54199085-f6ff-46c0-820a-ddb0907ba135 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (E)-N-[(18Z)-6-(2-amino-2-oxoethyl)-12-benzyl-9-(1-hydroxyethyl)-3-(hydroxymethyl)-18-[(4-hydroxyphenyl)methylidene]-19,22-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-3-[2-[(E)-pent-1-enyl]phenyl]prop-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C54H68N8O13/c1-7-8-10-17-36-18-13-14-19-37(36)22-25-45(67)60-47-33(5)75-54(74)42(30-63)59-49(69)41(29-44(55)66)58-52(72)46(32(4)64)61-50(70)40(27-34-15-11-9-12-16-34)56-48(68)39(26-31(2)3)57-51(71)43(62(6)53(47)73)28-35-20-23-38(65)24-21-35/h9-25,28,31-33,39-42,46-47,63-65H,7-8,26-27,29-30H2,1-6H3,(H2,55,66)(H,56,68)(H,57,71)(H,58,72)(H,59,69)(H,60,67)(H,61,70)/b17-10+,25-22+,43-28- |
| InChI Key | BVVWVQZZLUNSNV-OFOFCHQDSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C54H68N8O13 |
| Molecular Weight | 1037.20 g/mol |
| Exact Mass | 1036.49058425 g/mol |
| Topological Polar Surface Area (TPSA) | 325.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 1.11 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 15 |
| WS 9326A |
| (E)-N-[(18Z)-6-(2-amino-2-oxoethyl)-12-benzyl-9-(1-hydroxyethyl)-3-(hydroxymethyl)-18-[(4-hydroxyphenyl)methylidene]-19,22-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-3-[2-[(E)-pent-1-enyl]phenyl]prop-2-enamide |
| WS9326A |
| WS-9326A |
| L-Serine, N-(N(sup 2)-(N-(N-(N-((E)-alpha,beta-didehydro-N-methyl-N-(N-(1-oxo-3-(2-(1-pentenyl)phenyl)-2-propenyl)-L-threonyl)tyrosyl)-L-leucyl-D-phenylalanyl)-L-allothreonyl)-L-asparaginyl)-, upsilon-lactone, (E,Z)- |
| L-Serine, N-(N2-(N-(N-(N-((E)-alpha,beta-didehydro-N-methyl-N-(N-(1-oxo-3-(2-(1-pentenyl)phenyl)-2-propenyl)-L-threonyl)tyrosyl)-L-leucyl)-D-phenylalanyl)-L-allothreonyl)-L-asparaginyl)-, upsilon-lactone, (E,Z)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7966 | 79.66% |
| Caco-2 | - | 0.8695 | 86.95% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4331 | 43.31% |
| OATP2B1 inhibitior | - | 0.5785 | 57.85% |
| OATP1B1 inhibitior | + | 0.7975 | 79.75% |
| OATP1B3 inhibitior | + | 0.9241 | 92.41% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9186 | 91.86% |
| P-glycoprotein inhibitior | + | 0.7488 | 74.88% |
| P-glycoprotein substrate | + | 0.8747 | 87.47% |
| CYP3A4 substrate | + | 0.7231 | 72.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8586 | 85.86% |
| CYP3A4 inhibition | + | 0.8215 | 82.15% |
| CYP2C9 inhibition | - | 0.7987 | 79.87% |
| CYP2C19 inhibition | - | 0.7611 | 76.11% |
| CYP2D6 inhibition | - | 0.8829 | 88.29% |
| CYP1A2 inhibition | - | 0.8277 | 82.77% |
| CYP2C8 inhibition | + | 0.7877 | 78.77% |
| CYP inhibitory promiscuity | - | 0.9440 | 94.40% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.5916 | 59.16% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.9041 | 90.41% |
| Skin irritation | - | 0.7840 | 78.40% |
| Skin corrosion | - | 0.9276 | 92.76% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7219 | 72.19% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5823 | 58.23% |
| skin sensitisation | - | 0.8577 | 85.77% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6534 | 65.34% |
| Estrogen receptor binding | + | 0.8297 | 82.97% |
| Androgen receptor binding | + | 0.8076 | 80.76% |
| Thyroid receptor binding | + | 0.6187 | 61.87% |
| Glucocorticoid receptor binding | + | 0.6722 | 67.22% |
| Aromatase binding | + | 0.5407 | 54.07% |
| PPAR gamma | + | 0.7919 | 79.19% |
| Honey bee toxicity | - | 0.6955 | 69.55% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8473 | 84.73% |
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 | 99.64% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.34% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.05% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.33% | 91.11% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.47% | 97.64% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.13% | 85.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.06% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.94% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.83% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.07% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.74% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.39% | 94.45% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 91.00% | 95.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.81% | 89.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 88.50% | 90.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.93% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.57% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.36% | 93.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.33% | 89.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.96% | 100.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 83.58% | 80.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.45% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.39% | 99.23% |
| CHEMBL1949 | P62937 | Cyclophilin A | 80.73% | 98.57% |
| CHEMBL268 | P43235 | Cathepsin K | 80.23% | 96.85% |
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 | 6441210 |
| LOTUS | LTS0178096 |
| wikiData | Q104946943 |