Cocosamide B
| Internal ID | 6b4539bd-bbd7-4667-a219-331c39c8c4ae |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6S,10S,16S,19S)-3,16-dibenzyl-4,9,9,17-tetramethyl-10-pent-4-ynyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H55N5O7/c1-8-9-12-23-34-42(4,5)41(53)44-36(28(2)3)40(52)46(7)33(26-30-20-15-11-16-21-30)39(51)47-24-17-22-31(47)38(50)45(6)32(25-29-18-13-10-14-19-29)37(49)43-27-35(48)54-34/h1,10-11,13-16,18-21,28,31-34,36H,9,12,17,22-27H2,2-7H3,(H,43,49)(H,44,53)/t31-,32-,33-,34-,36-/m0/s1 |
| InChI Key | WQLPTPGNWCVEOG-NRYNYGQJSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C42H55N5O7 |
| Molecular Weight | 741.90 g/mol |
| Exact Mass | 741.41014911 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 3.13 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| DTXSID001225364 |
| RefChem:127378 |
| DTXCID901656625 |
| (3S,6S,10S,16S,19S)-3,16-dibenzyl-4,9,9,17-tetramethyl-10-pent-4-ynyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo(17.3.0)docosane-2,5,8,12,15,18-hexone |
| CHEMBL1773902 |
| CHEBI:67317 |
| Q27135774 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6017 | 60.17% |
| Caco-2 | - | 0.8289 | 82.89% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.5767 | 57.67% |
| OATP2B1 inhibitior | + | 0.5702 | 57.02% |
| OATP1B1 inhibitior | + | 0.8267 | 82.67% |
| OATP1B3 inhibitior | + | 0.9245 | 92.45% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9887 | 98.87% |
| P-glycoprotein inhibitior | + | 0.8207 | 82.07% |
| P-glycoprotein substrate | + | 0.8224 | 82.24% |
| CYP3A4 substrate | + | 0.7056 | 70.56% |
| CYP2C9 substrate | - | 0.6250 | 62.50% |
| CYP2D6 substrate | - | 0.8312 | 83.12% |
| CYP3A4 inhibition | - | 0.5688 | 56.88% |
| CYP2C9 inhibition | - | 0.7841 | 78.41% |
| CYP2C19 inhibition | - | 0.6381 | 63.81% |
| CYP2D6 inhibition | - | 0.8804 | 88.04% |
| CYP1A2 inhibition | - | 0.8921 | 89.21% |
| CYP2C8 inhibition | + | 0.6843 | 68.43% |
| CYP inhibitory promiscuity | - | 0.8484 | 84.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5982 | 59.82% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9278 | 92.78% |
| Skin irritation | - | 0.8015 | 80.15% |
| Skin corrosion | - | 0.9301 | 93.01% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7700 | 77.00% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6142 | 61.42% |
| skin sensitisation | - | 0.8954 | 89.54% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7964 | 79.64% |
| Acute Oral Toxicity (c) | III | 0.6366 | 63.66% |
| Estrogen receptor binding | + | 0.8157 | 81.57% |
| Androgen receptor binding | + | 0.6325 | 63.25% |
| Thyroid receptor binding | + | 0.6202 | 62.02% |
| Glucocorticoid receptor binding | + | 0.7177 | 71.77% |
| Aromatase binding | + | 0.5468 | 54.68% |
| PPAR gamma | + | 0.7915 | 79.15% |
| Honey bee toxicity | - | 0.7683 | 76.83% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9274 | 92.74% |
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 | 99.80% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.06% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.87% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.34% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.24% | 95.56% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 95.06% | 96.31% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 94.54% | 97.05% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.43% | 90.08% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 92.88% | 82.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.09% | 91.11% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.38% | 97.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.70% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.46% | 93.00% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 88.85% | 90.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.75% | 86.33% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 88.31% | 92.97% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.08% | 94.45% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.24% | 88.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.21% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.12% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.30% | 91.49% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.14% | 99.18% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.76% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.47% | 90.71% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.34% | 98.33% |
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 | 52952543 |
| LOTUS | LTS0008865 |
| wikiData | Q27135774 |