granulatamide A
| Internal ID | f7be5a07-70ba-4888-ac86-81d84fe7f19f |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (Z)-N-[2-(1H-indol-3-yl)ethyl]-3-methyldodec-2-enamide |
| SMILES (Canonical) | CCCCCCCCCC(=CC(=O)NCCC1=CNC2=CC=CC=C21)C |
| SMILES (Isomeric) | CCCCCCCCC/C(=C\C(=O)NCCC1=CNC2=CC=CC=C21)/C |
| InChI | InChI=1S/C23H34N2O/c1-3-4-5-6-7-8-9-12-19(2)17-23(26)24-16-15-20-18-25-22-14-11-10-13-21(20)22/h10-11,13-14,17-18,25H,3-9,12,15-16H2,1-2H3,(H,24,26)/b19-17- |
| InChI Key | OJKZELGKDKBJTP-ZPHPHTNESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H34N2O |
| Molecular Weight | 354.50 g/mol |
| Exact Mass | 354.267113712 g/mol |
| Topological Polar Surface Area (TPSA) | 44.90 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 5.91 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| (Z)-N-(2-(1H-indol-3-yl)ethyl)-3-methyldodec-2-enamide |
| (Z)-N-[2-(1H-indol-3-yl)ethyl]-3-methyldodec-2-enamide |
| RefChem:922491 |
| 881417-85-2 |
| CHEMBL500186 |
| InChI=1/C23H34N2O/c1-3-4-5-6-7-8-9-12-19(2)17-23(26)24-16-15-20-18-25-22-14-11-10-13-21(20)22/h10-11,13-14,17-18,25H,3-9,12,15-16H2,1-2H3,(H,24,26)/b19-17 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5152 | 51.52% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.3048 | 30.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9062 | 90.62% |
| OATP1B3 inhibitior | + | 0.9429 | 94.29% |
| MATE1 inhibitior | - | 0.7881 | 78.81% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9009 | 90.09% |
| P-glycoprotein inhibitior | + | 0.7580 | 75.80% |
| P-glycoprotein substrate | + | 0.7094 | 70.94% |
| CYP3A4 substrate | + | 0.5963 | 59.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8739 | 87.39% |
| CYP3A4 inhibition | + | 0.6050 | 60.50% |
| CYP2C9 inhibition | - | 0.7241 | 72.41% |
| CYP2C19 inhibition | + | 0.5803 | 58.03% |
| CYP2D6 inhibition | - | 0.7519 | 75.19% |
| CYP1A2 inhibition | + | 0.8647 | 86.47% |
| CYP2C8 inhibition | + | 0.4932 | 49.32% |
| CYP inhibitory promiscuity | + | 0.7349 | 73.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6748 | 67.48% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9566 | 95.66% |
| Skin irritation | - | 0.8004 | 80.04% |
| Skin corrosion | - | 0.9326 | 93.26% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9414 | 94.14% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.7217 | 72.17% |
| skin sensitisation | - | 0.8549 | 85.49% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8564 | 85.64% |
| Acute Oral Toxicity (c) | III | 0.6471 | 64.71% |
| Estrogen receptor binding | + | 0.8068 | 80.68% |
| Androgen receptor binding | + | 0.5554 | 55.54% |
| Thyroid receptor binding | + | 0.6545 | 65.45% |
| Glucocorticoid receptor binding | - | 0.5227 | 52.27% |
| Aromatase binding | + | 0.5882 | 58.82% |
| PPAR gamma | + | 0.7599 | 75.99% |
| Honey bee toxicity | - | 0.9478 | 94.78% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9689 | 96.89% |
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 | 99.54% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.91% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 97.97% | 89.76% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.49% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.30% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.76% | 98.59% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.47% | 99.17% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.44% | 95.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.31% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.40% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.44% | 94.75% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.14% | 91.81% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.10% | 89.63% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.43% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.73% | 89.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.61% | 97.64% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.52% | 88.56% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.85% | 97.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.72% | 97.79% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.88% | 100.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.71% | 92.97% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 80.63% | 89.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.08% | 98.75% |
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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| PubChem | 11703128 |
| LOTUS | LTS0225626 |
| wikiData | Q105193136 |