Granulatamide B
| Internal ID | a273517a-de53-451e-8a2b-b21e195252ea |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (2Z,4E)-N-[2-(1H-indol-3-yl)ethyl]-3,5-dimethyldodeca-2,4-dienamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H34N2O/c1-4-5-6-7-8-11-19(2)16-20(3)17-24(27)25-15-14-21-18-26-23-13-10-9-12-22(21)23/h9-10,12-13,16-18,26H,4-8,11,14-15H2,1-3H3,(H,25,27)/b19-16+,20-17- |
| InChI Key | FYPDAIJQUOZGTQ-YZXPOQMXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H34N2O |
| Molecular Weight | 366.50 g/mol |
| Exact Mass | 366.267113712 g/mol |
| Topological Polar Surface Area (TPSA) | 44.90 Ų |
| XlogP | 7.70 |
| Atomic LogP (AlogP) | 6.08 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| CHEMBL526839 |
| (2Z,4E)-N-[2-(1H-indol-3-yl)ethyl]-3,5-dimethyldodeca-2,4-dienamide |
| InChI=1/C24H34N2O/c1-4-5-6-7-8-11-19(2)16-20(3)17-24(27)25-15-14-21-18-26-23-13-10-9-12-22(21)23/h9-10,12-13,16-18,26H,4-8,11,14-15H2,1-3H3,(H,25,27)/b19-16+,20-17 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5246 | 52.46% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.2834 | 28.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9023 | 90.23% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.7881 | 78.81% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8618 | 86.18% |
| P-glycoprotein inhibitior | + | 0.8025 | 80.25% |
| P-glycoprotein substrate | + | 0.7247 | 72.47% |
| CYP3A4 substrate | + | 0.6079 | 60.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8739 | 87.39% |
| CYP3A4 inhibition | + | 0.6657 | 66.57% |
| CYP2C9 inhibition | - | 0.6915 | 69.15% |
| CYP2C19 inhibition | + | 0.5789 | 57.89% |
| CYP2D6 inhibition | - | 0.7551 | 75.51% |
| CYP1A2 inhibition | + | 0.8328 | 83.28% |
| CYP2C8 inhibition | + | 0.5168 | 51.68% |
| CYP inhibitory promiscuity | + | 0.7661 | 76.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6563 | 65.63% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9626 | 96.26% |
| Skin irritation | - | 0.7929 | 79.29% |
| Skin corrosion | - | 0.9264 | 92.64% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9467 | 94.67% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.7194 | 71.94% |
| skin sensitisation | - | 0.8540 | 85.40% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8511 | 85.11% |
| Acute Oral Toxicity (c) | III | 0.6589 | 65.89% |
| Estrogen receptor binding | + | 0.7153 | 71.53% |
| Androgen receptor binding | + | 0.6164 | 61.64% |
| Thyroid receptor binding | + | 0.6897 | 68.97% |
| Glucocorticoid receptor binding | - | 0.5426 | 54.26% |
| Aromatase binding | - | 0.4871 | 48.71% |
| PPAR gamma | + | 0.7756 | 77.56% |
| Honey bee toxicity | - | 0.9428 | 94.28% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9672 | 96.72% |
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 | 99.52% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.00% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.74% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.45% | 92.08% |
| CHEMBL240 | Q12809 | HERG | 95.02% | 89.76% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.97% | 98.59% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.94% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.39% | 99.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.49% | 94.75% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 91.07% | 95.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.80% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.32% | 95.56% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.70% | 91.81% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.30% | 99.23% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 86.56% | 95.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.93% | 88.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.61% | 97.64% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.73% | 92.97% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.70% | 97.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.60% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.49% | 97.79% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.31% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.20% | 90.08% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.99% | 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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| There are no matching plants. |
| PubChem | 11559671 |
| LOTUS | LTS0080720 |
| wikiData | Q105004625 |