Polyandrocarpamide A
| Internal ID | cc4700ba-ef88-488d-813d-dec30c7eb57c |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-(1H-indol-3-yl)-2-oxoacetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H15BrN2O3/c19-14-9-11(5-6-16(14)22)7-8-20-18(24)17(23)13-10-21-15-4-2-1-3-12(13)15/h1-6,9-10,21-22H,7-8H2,(H,20,24) |
| InChI Key | PLHPHTZTHRMJEP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H15BrN2O3 |
| Molecular Weight | 387.20 g/mol |
| Exact Mass | 386.02660 g/mol |
| Topological Polar Surface Area (TPSA) | 82.20 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.18 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| DTXSID50156147 |
| 1H-Indole-3-acetamide, N-(2-(3-bromo-4-hydroxyhenyl)ethyl)-alpha-oxo- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | - | 0.7965 | 79.65% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7226 | 72.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8895 | 88.95% |
| OATP1B3 inhibitior | + | 0.9373 | 93.73% |
| MATE1 inhibitior | - | 0.8409 | 84.09% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7368 | 73.68% |
| P-glycoprotein inhibitior | - | 0.7883 | 78.83% |
| P-glycoprotein substrate | - | 0.5339 | 53.39% |
| CYP3A4 substrate | + | 0.5667 | 56.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8390 | 83.90% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | + | 0.6269 | 62.69% |
| CYP2C19 inhibition | + | 0.6422 | 64.22% |
| CYP2D6 inhibition | - | 0.7139 | 71.39% |
| CYP1A2 inhibition | + | 0.9090 | 90.90% |
| CYP2C8 inhibition | + | 0.7346 | 73.46% |
| CYP inhibitory promiscuity | + | 0.8452 | 84.52% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7921 | 79.21% |
| Carcinogenicity (trinary) | Non-required | 0.5701 | 57.01% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9858 | 98.58% |
| Skin irritation | - | 0.8047 | 80.47% |
| Skin corrosion | - | 0.9416 | 94.16% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4192 | 41.92% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.7198 | 71.98% |
| skin sensitisation | - | 0.8750 | 87.50% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.9212 | 92.12% |
| Acute Oral Toxicity (c) | III | 0.6428 | 64.28% |
| Estrogen receptor binding | + | 0.8808 | 88.08% |
| Androgen receptor binding | + | 0.8808 | 88.08% |
| Thyroid receptor binding | - | 0.5114 | 51.14% |
| Glucocorticoid receptor binding | + | 0.7618 | 76.18% |
| Aromatase binding | + | 0.8198 | 81.98% |
| PPAR gamma | + | 0.7871 | 78.71% |
| Honey bee toxicity | - | 0.8891 | 88.91% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.4735 | 47.35% |
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 | 99.56% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.82% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.61% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.78% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.73% | 95.56% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 88.67% | 92.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.36% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.99% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.01% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.28% | 94.73% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 83.81% | 93.81% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.78% | 95.50% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.75% | 83.10% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 82.37% | 81.14% |
| CHEMBL3180 | O00748 | Carboxylesterase 2 | 81.68% | 90.00% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 81.67% | 96.67% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.99% | 96.37% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 80.06% | 89.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.05% | 99.17% |
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 | 179827 |
| LOTUS | LTS0234865 |
| wikiData | Q83024160 |