Viequeamide B
| Internal ID | e553c009-df53-436b-8b0f-560524fc5317 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6S,9S,13S,19S,22S)-3-benzyl-7,12,12,19,20-pentamethyl-13-pent-4-ynyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H65N5O9/c1-13-14-16-23-33-44(9,10)43(56)46-34(26(2)3)40(53)48(12)36(28(6)7)42(55)57-32(25-30-20-17-15-18-21-30)39(52)49-24-19-22-31(49)38(51)47(11)29(8)37(50)45-35(27(4)5)41(54)58-33/h1,15,17-18,20-21,26-29,31-36H,14,16,19,22-25H2,2-12H3,(H,45,50)(H,46,56)/t29-,31-,32-,33-,34-,35?,36-/m0/s1 |
| InChI Key | OUTOCBREWFCORV-MSWWGIQISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C44H65N5O9 |
| Molecular Weight | 808.00 g/mol |
| Exact Mass | 807.47822867 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 3.50 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| (3S,6S,9S,13S,16S,19S,22S)-3-benzyl-7,12,12,19,20-pentamethyl-13-pent-4-ynyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo(20.3.0)pentacosane-2,5,8,11,15,18,21-heptone |
| (3S,6S,9S,13S,16S,19S,22S)-3-benzyl-7,12,12,19,20-pentamethyl-13-pent-4-ynyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone |
| (3S,9S,13S,16S,19S,24aS)-19-benzyl-6,13,16-triisopropyl-2,3,10,10,15-pentamethyl-9-(pent-4-yn-1-yl)dodecahydro-1H,9H-pyrrolo(2,1-i)(1,13)dioxa(4,7,10,16,19)pentaazacyclodocosine-1,4,7,11,14,17,20(10H,19H)-heptaone |
| (3S,9S,13S,16S,19S,24aS)-19-benzyl-6,13,16-triisopropyl-2,3,10,10,15-pentamethyl-9-(pent-4-yn-1-yl)dodecahydro-1H,9H-pyrrolo[2,1-i][1,13]dioxa[4,7,10,16,19]pentaazacyclodocosine-1,4,7,11,14,17,20(10H,19H)-heptaone |
| RefChem:194237 |
| CHEBI:204327 |
| DTXSID701047377 |
| (3S,6S,9S,13S,19S,22S)-3-benzyl-7,12,12,19,20-pentamethyl-13-pent-4-ynyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6235 | 62.35% |
| Caco-2 | - | 0.8466 | 84.66% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.4589 | 45.89% |
| OATP2B1 inhibitior | + | 0.5752 | 57.52% |
| OATP1B1 inhibitior | + | 0.8343 | 83.43% |
| OATP1B3 inhibitior | + | 0.9262 | 92.62% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8617 | 86.17% |
| P-glycoprotein inhibitior | + | 0.7916 | 79.16% |
| P-glycoprotein substrate | + | 0.8343 | 83.43% |
| CYP3A4 substrate | + | 0.7100 | 71.00% |
| CYP2C9 substrate | - | 0.6250 | 62.50% |
| CYP2D6 substrate | - | 0.8312 | 83.12% |
| CYP3A4 inhibition | - | 0.7986 | 79.86% |
| CYP2C9 inhibition | - | 0.7967 | 79.67% |
| CYP2C19 inhibition | - | 0.7499 | 74.99% |
| CYP2D6 inhibition | - | 0.9053 | 90.53% |
| CYP1A2 inhibition | - | 0.8910 | 89.10% |
| CYP2C8 inhibition | + | 0.6769 | 67.69% |
| CYP inhibitory promiscuity | - | 0.9205 | 92.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6170 | 61.70% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9157 | 91.57% |
| Skin irritation | - | 0.7922 | 79.22% |
| Skin corrosion | - | 0.9134 | 91.34% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3598 | 35.98% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5642 | 56.42% |
| skin sensitisation | - | 0.8778 | 87.78% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7447 | 74.47% |
| Acute Oral Toxicity (c) | III | 0.6614 | 66.14% |
| Estrogen receptor binding | + | 0.8154 | 81.54% |
| Androgen receptor binding | + | 0.6765 | 67.65% |
| Thyroid receptor binding | + | 0.5957 | 59.57% |
| Glucocorticoid receptor binding | + | 0.7280 | 72.80% |
| Aromatase binding | + | 0.6261 | 62.61% |
| PPAR gamma | + | 0.7918 | 79.18% |
| Honey bee toxicity | - | 0.7674 | 76.74% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8458 | 84.58% |
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 | 99.75% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.11% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.96% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.09% | 90.08% |
| CHEMBL3837 | P07711 | Cathepsin L | 95.87% | 96.61% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 95.49% | 97.05% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 95.00% | 92.97% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.86% | 85.14% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 94.11% | 96.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.47% | 86.33% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 93.09% | 82.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.54% | 91.11% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.83% | 97.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.67% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.46% | 90.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 91.37% | 93.67% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.50% | 88.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.49% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.13% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.22% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.39% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.95% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.52% | 97.79% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.04% | 99.18% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.45% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.86% | 97.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.80% | 90.71% |
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 | 139585173 |
| LOTUS | LTS0132020 |
| wikiData | Q77385174 |