Bathymodiolamide B
| Internal ID | 046dc5a7-6e2a-438f-95b6-95631f652bad |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | [(2S,3R,4S)-4-(dodecanoylamino)-3,5-dihydroxy-2-[(4Z,7Z)-undeca-4,7-dienoyl]oxypentyl] tetradecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H77NO7/c1-4-7-10-13-16-19-20-22-25-27-30-33-40(46)49-36-38(50-41(47)34-31-28-24-18-15-12-9-6-3)42(48)37(35-44)43-39(45)32-29-26-23-21-17-14-11-8-5-2/h12,15,24,28,37-38,42,44,48H,4-11,13-14,16-23,25-27,29-36H2,1-3H3,(H,43,45)/b15-12-,28-24-/t37-,38-,42+/m0/s1 |
| InChI Key | YTZVSMIKWGYJCS-KTQSWVMESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C42H77NO7 |
| Molecular Weight | 708.10 g/mol |
| Exact Mass | 707.57000380 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 12.70 |
| CHEBI:68036 |
| CHEMBL1773152 |
| Q27136524 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.48% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 99.19% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.97% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.25% | 97.29% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.78% | 92.08% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.21% | 92.86% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.03% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.53% | 98.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.90% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.75% | 96.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.72% | 85.94% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.69% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.50% | 83.82% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.17% | 91.81% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.85% | 90.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.82% | 92.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.34% | 94.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.19% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.10% | 89.34% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.00% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.74% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.73% | 96.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.20% | 91.24% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.01% | 96.90% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.49% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.44% | 98.75% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.30% | 87.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.18% | 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 | 54581064 |
| LOTUS | LTS0124444 |
| wikiData | Q27136524 |