Hermitamide B
| Internal ID | 6341946c-cebd-453a-9696-d3a7780067d2 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (E,7S)-N-[2-(1H-indol-3-yl)ethyl]-7-methoxytetradec-4-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H38N2O2/c1-3-4-5-6-8-13-22(29-2)14-9-7-10-17-25(28)26-19-18-21-20-27-24-16-12-11-15-23(21)24/h7,9,11-12,15-16,20,22,27H,3-6,8,10,13-14,17-19H2,1-2H3,(H,26,28)/b9-7+/t22-/m0/s1 |
| InChI Key | OHYDYQKPXIXRBQ-GLJAUCNMSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C25H38N2O2 |
| Molecular Weight | 398.60 g/mol |
| Exact Mass | 398.293328459 g/mol |
| Topological Polar Surface Area (TPSA) | 54.10 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.93 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 15 |
| CHEMBL524285 |
| DTXSID201047310 |
| (E,7S)-N-[2-(1H-indol-3-yl)ethyl]-7-methoxytetradec-4-enamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6379 | 63.79% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5056 | 50.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8678 | 86.78% |
| OATP1B3 inhibitior | + | 0.9434 | 94.34% |
| MATE1 inhibitior | - | 0.9409 | 94.09% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7916 | 79.16% |
| P-glycoprotein inhibitior | + | 0.7205 | 72.05% |
| P-glycoprotein substrate | + | 0.6812 | 68.12% |
| CYP3A4 substrate | + | 0.6731 | 67.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8160 | 81.60% |
| CYP3A4 inhibition | + | 0.7074 | 70.74% |
| CYP2C9 inhibition | - | 0.7523 | 75.23% |
| CYP2C19 inhibition | - | 0.6038 | 60.38% |
| CYP2D6 inhibition | - | 0.5267 | 52.67% |
| CYP1A2 inhibition | + | 0.7420 | 74.20% |
| CYP2C8 inhibition | + | 0.6060 | 60.60% |
| CYP inhibitory promiscuity | + | 0.6058 | 60.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6792 | 67.92% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9658 | 96.58% |
| Skin irritation | - | 0.7994 | 79.94% |
| Skin corrosion | - | 0.9348 | 93.48% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9008 | 90.08% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.6842 | 68.42% |
| skin sensitisation | - | 0.8943 | 89.43% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7638 | 76.38% |
| Acute Oral Toxicity (c) | III | 0.6549 | 65.49% |
| Estrogen receptor binding | - | 0.4919 | 49.19% |
| Androgen receptor binding | - | 0.6898 | 68.98% |
| Thyroid receptor binding | + | 0.5754 | 57.54% |
| Glucocorticoid receptor binding | + | 0.5678 | 56.78% |
| Aromatase binding | - | 0.5700 | 57.00% |
| PPAR gamma | - | 0.4840 | 48.40% |
| Honey bee toxicity | - | 0.8920 | 89.20% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.8029 | 80.29% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.35% | 91.11% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 98.91% | 95.00% |
| CHEMBL240 | Q12809 | HERG | 98.88% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.86% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.89% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.29% | 89.63% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.03% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.02% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.97% | 97.79% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 93.79% | 91.81% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.38% | 92.08% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 91.20% | 97.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.19% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.09% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.90% | 94.73% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.27% | 98.59% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.76% | 97.29% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.49% | 98.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.41% | 90.08% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.24% | 85.94% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.86% | 94.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.15% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.40% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.54% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.28% | 98.03% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 81.25% | 96.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.79% | 89.00% |
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 | 10386173 |
| LOTUS | LTS0223531 |
| wikiData | Q77517518 |