Hermitamide A
| Internal ID | d7e7b83a-cf8a-4489-a9d5-4244eab0caa1 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | (E,7S)-7-methoxy-N-(2-phenylethyl)tetradec-4-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H37NO2/c1-3-4-5-6-11-16-22(26-2)17-12-8-13-18-23(25)24-20-19-21-14-9-7-10-15-21/h7-10,12,14-15,22H,3-6,11,13,16-20H2,1-2H3,(H,24,25)/b12-8+/t22-/m0/s1 |
| InChI Key | VPNLGLXHRKAYHD-UBQCRTFRSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C23H37NO2 |
| Molecular Weight | 359.50 g/mol |
| Exact Mass | 359.282429423 g/mol |
| Topological Polar Surface Area (TPSA) | 38.30 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.45 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 15 |
| DTXSID001047788 |
| (E,7S)-7-methoxy-N-(2-phenylethyl)tetradec-4-enamide |
| RefChem:145801 |
| DTXCID601529409 |
| 286012-62-2 |
| CHEMBL498041 |
| SCHEMBL1712746 |
| CHEBI:202587 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5666 | 56.66% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5729 | 57.29% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8292 | 82.92% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.7167 | 71.67% |
| P-glycoprotein inhibitior | + | 0.6652 | 66.52% |
| P-glycoprotein substrate | + | 0.6538 | 65.38% |
| CYP3A4 substrate | + | 0.6062 | 60.62% |
| CYP2C9 substrate | - | 0.6017 | 60.17% |
| CYP2D6 substrate | - | 0.8233 | 82.33% |
| CYP3A4 inhibition | + | 0.5521 | 55.21% |
| CYP2C9 inhibition | - | 0.6918 | 69.18% |
| CYP2C19 inhibition | - | 0.7583 | 75.83% |
| CYP2D6 inhibition | + | 0.6336 | 63.36% |
| CYP1A2 inhibition | + | 0.7876 | 78.76% |
| CYP2C8 inhibition | + | 0.6082 | 60.82% |
| CYP inhibitory promiscuity | - | 0.6548 | 65.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.7042 | 70.42% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.9108 | 91.08% |
| Skin irritation | - | 0.8023 | 80.23% |
| Skin corrosion | - | 0.9582 | 95.82% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8643 | 86.43% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5695 | 56.95% |
| skin sensitisation | - | 0.8735 | 87.35% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6091 | 60.91% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6456 | 64.56% |
| Acute Oral Toxicity (c) | III | 0.5433 | 54.33% |
| Estrogen receptor binding | + | 0.5804 | 58.04% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6295 | 62.95% |
| Glucocorticoid receptor binding | - | 0.5634 | 56.34% |
| Aromatase binding | - | 0.4861 | 48.61% |
| PPAR gamma | - | 0.5276 | 52.76% |
| Honey bee toxicity | - | 0.9242 | 92.42% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.7853 | 78.53% |
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 | 99.26% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.93% | 99.17% |
| CHEMBL240 | Q12809 | HERG | 97.53% | 89.76% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.07% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.19% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.33% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.78% | 94.73% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.89% | 97.29% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 87.97% | 96.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.88% | 95.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.85% | 94.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.84% | 90.17% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 87.50% | 95.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.29% | 86.33% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.47% | 97.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.85% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.41% | 95.56% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 85.24% | 86.67% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.13% | 89.63% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.68% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.63% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.91% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.57% | 97.21% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.36% | 100.00% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 82.13% | 89.33% |
| CHEMBL5028 | O14672 | ADAM10 | 81.18% | 97.50% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.07% | 85.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.80% | 99.23% |
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 | 10473646 |
| LOTUS | LTS0151553 |
| wikiData | Q77372272 |