Botryllamide G
| Internal ID | c01f9845-d833-4765-84de-7a76e912cb18 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | (Z)-N-[(E)-2-(3,5-dibromo-4-hydroxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H15Br2NO4/c1-25-16(10-11-2-4-13(22)5-3-11)18(24)21-7-6-12-8-14(19)17(23)15(20)9-12/h2-10,22-23H,1H3,(H,21,24)/b7-6+,16-10- |
| InChI Key | DIAAHMADUFVQJZ-OCSBKKPVSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C18H15Br2NO4 |
| Molecular Weight | 469.10 g/mol |
| Exact Mass | 468.93473 g/mol |
| Topological Polar Surface Area (TPSA) | 78.80 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.40 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| Botryllamide G, 7 |
| CHEMBL456959 |
| SCHEMBL3767925 |
| US8470888, Botryllamide G |
| BDBM32624 |
| NSC794459 |
| NSC-794459 |
| (Z)-N-[(E)-2-(3,5-dibromo-4-hydroxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enamide |
| 724434-05-3 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9817 | 98.17% |
| Caco-2 | - | 0.6905 | 69.05% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7540 | 75.40% |
| OATP2B1 inhibitior | - | 0.7069 | 70.69% |
| OATP1B1 inhibitior | + | 0.8900 | 89.00% |
| OATP1B3 inhibitior | + | 0.9490 | 94.90% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6411 | 64.11% |
| P-glycoprotein inhibitior | - | 0.7474 | 74.74% |
| P-glycoprotein substrate | - | 0.8371 | 83.71% |
| CYP3A4 substrate | + | 0.5248 | 52.48% |
| CYP2C9 substrate | - | 0.7984 | 79.84% |
| CYP2D6 substrate | - | 0.8363 | 83.63% |
| CYP3A4 inhibition | + | 0.8474 | 84.74% |
| CYP2C9 inhibition | + | 0.5675 | 56.75% |
| CYP2C19 inhibition | - | 0.6973 | 69.73% |
| CYP2D6 inhibition | - | 0.9004 | 90.04% |
| CYP1A2 inhibition | + | 0.6782 | 67.82% |
| CYP2C8 inhibition | + | 0.6308 | 63.08% |
| CYP inhibitory promiscuity | + | 0.8017 | 80.17% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6255 | 62.55% |
| Carcinogenicity (trinary) | Danger | 0.4163 | 41.63% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.8226 | 82.26% |
| Skin irritation | - | 0.8432 | 84.32% |
| Skin corrosion | - | 0.9751 | 97.51% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7981 | 79.81% |
| Micronuclear | + | 0.7174 | 71.74% |
| Hepatotoxicity | + | 0.6132 | 61.32% |
| skin sensitisation | - | 0.8523 | 85.23% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.4526 | 45.26% |
| Acute Oral Toxicity (c) | III | 0.5849 | 58.49% |
| Estrogen receptor binding | + | 0.8976 | 89.76% |
| Androgen receptor binding | + | 0.8483 | 84.83% |
| Thyroid receptor binding | + | 0.7100 | 71.00% |
| Glucocorticoid receptor binding | + | 0.8002 | 80.02% |
| Aromatase binding | + | 0.7439 | 74.39% |
| PPAR gamma | + | 0.7762 | 77.62% |
| Honey bee toxicity | - | 0.8860 | 88.60% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9771 | 97.71% |
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 | 97.58% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.48% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.15% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.33% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.32% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.51% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.04% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.45% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.11% | 94.73% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 82.90% | 98.57% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 81.86% | 83.65% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 81.85% | 81.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.74% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 80.72% | 90.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.61% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11751733 |
| LOTUS | LTS0254654 |
| wikiData | Q104981071 |