Bathymodiolamide A
| Internal ID | 2c5a4f6f-2338-4aaa-8093-07fcc25cacb3 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | [(2S,3R,4S)-4-(dodecanoylamino)-2-[(6Z,9Z,12Z)-hexadeca-6,9,12-trienoyl]oxy-3,5-dihydroxypentyl] hexadecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C49H89NO7/c1-4-7-10-13-16-19-21-23-25-28-31-34-37-40-47(53)56-43-45(57-48(54)41-38-35-32-29-26-24-22-20-17-14-11-8-5-2)49(55)44(42-51)50-46(52)39-36-33-30-27-18-15-12-9-6-3/h11,14,20,22,26,29,44-45,49,51,55H,4-10,12-13,15-19,21,23-25,27-28,30-43H2,1-3H3,(H,50,52)/b14-11-,22-20-,29-26-/t44-,45-,49+/m0/s1 |
| InChI Key | ZWRWCDYNQPJUJY-MWNPFMMGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H89NO7 |
| Molecular Weight | 804.20 g/mol |
| Exact Mass | 803.66390418 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 15.70 |
| Atomic LogP (AlogP) | 12.49 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 42 |
| CHEBI:68035 |
| CHEMBL1773151 |
| Q27136522 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6374 | 63.74% |
| Caco-2 | - | 0.8429 | 84.29% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8226 | 82.26% |
| OATP2B1 inhibitior | - | 0.5706 | 57.06% |
| OATP1B1 inhibitior | + | 0.7661 | 76.61% |
| OATP1B3 inhibitior | + | 0.9152 | 91.52% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9684 | 96.84% |
| P-glycoprotein inhibitior | + | 0.7334 | 73.34% |
| P-glycoprotein substrate | - | 0.5660 | 56.60% |
| CYP3A4 substrate | + | 0.6049 | 60.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8599 | 85.99% |
| CYP3A4 inhibition | - | 0.5637 | 56.37% |
| CYP2C9 inhibition | - | 0.8057 | 80.57% |
| CYP2C19 inhibition | - | 0.8529 | 85.29% |
| CYP2D6 inhibition | - | 0.8037 | 80.37% |
| CYP1A2 inhibition | - | 0.7452 | 74.52% |
| CYP2C8 inhibition | - | 0.6375 | 63.75% |
| CYP inhibitory promiscuity | - | 0.8304 | 83.04% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6475 | 64.75% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9043 | 90.43% |
| Skin irritation | - | 0.8557 | 85.57% |
| Skin corrosion | - | 0.9795 | 97.95% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6614 | 66.14% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9050 | 90.50% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.5905 | 59.05% |
| Acute Oral Toxicity (c) | III | 0.6317 | 63.17% |
| Estrogen receptor binding | + | 0.8189 | 81.89% |
| Androgen receptor binding | - | 0.7464 | 74.64% |
| Thyroid receptor binding | - | 0.6173 | 61.73% |
| Glucocorticoid receptor binding | + | 0.5837 | 58.37% |
| Aromatase binding | + | 0.5469 | 54.69% |
| PPAR gamma | + | 0.5995 | 59.95% |
| Honey bee toxicity | - | 0.9153 | 91.53% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6358 | 63.58% |
| Fish aquatic toxicity | + | 0.7073 | 70.73% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.63% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 99.35% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.42% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.81% | 97.29% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.74% | 90.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.45% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.31% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.62% | 92.86% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.60% | 98.03% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.89% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.84% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.69% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.46% | 96.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.34% | 85.94% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.26% | 91.81% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.86% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.66% | 92.50% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.02% | 97.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.80% | 97.21% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.48% | 89.34% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.83% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.34% | 94.33% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 82.96% | 86.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.74% | 91.19% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.81% | 96.90% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.49% | 100.00% |
| 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 | 54585951 |
| LOTUS | LTS0200030 |
| wikiData | Q27136522 |