Abenquine D
| Internal ID | 3c173e77-eaeb-4b2b-aac5-21fefb6294a0 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives |
| IUPAC Name | (2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-(1H-indol-3-yl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H17N3O5/c1-10(23)21-14-7-18(25)15(8-17(14)24)22-16(19(26)27)6-11-9-20-13-5-3-2-4-12(11)13/h2-5,7-9,16,20,22H,6H2,1H3,(H,21,23)(H,26,27)/t16-/m0/s1 |
| InChI Key | BWDJZYRMJQSMFC-INIZCTEOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H17N3O5 |
| Molecular Weight | 367.40 g/mol |
| Exact Mass | 367.11682065 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 0.81 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| (2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-(1H-indol-3-yl)propanoic acid |
| (2S)-2-((4-((1-hydroxyethylidene)amino)-3,6-dioxocyclohexa-1,4-dien-1-yl)amino)-3-(1H-indol-3-yl)propanoate |
| (2S)-2-((4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino)-3-(1H-indol-3-yl)propanoic acid |
| (2S)-2-({4-[(1-hydroxyethylidene)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl}amino)-3-(1H-indol-3-yl)propanoate |
| RefChem:108494 |
| CHEBI:202292 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9329 | 93.29% |
| Caco-2 | - | 0.9208 | 92.08% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5890 | 58.90% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.9057 | 90.57% |
| OATP1B3 inhibitior | + | 0.9371 | 93.71% |
| MATE1 inhibitior | - | 0.9409 | 94.09% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9123 | 91.23% |
| P-glycoprotein inhibitior | - | 0.8307 | 83.07% |
| P-glycoprotein substrate | - | 0.6365 | 63.65% |
| CYP3A4 substrate | + | 0.6029 | 60.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8468 | 84.68% |
| CYP3A4 inhibition | - | 0.8416 | 84.16% |
| CYP2C9 inhibition | - | 0.5513 | 55.13% |
| CYP2C19 inhibition | - | 0.7598 | 75.98% |
| CYP2D6 inhibition | - | 0.9189 | 91.89% |
| CYP1A2 inhibition | - | 0.9075 | 90.75% |
| CYP2C8 inhibition | - | 0.8603 | 86.03% |
| CYP inhibitory promiscuity | + | 0.5878 | 58.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5193 | 51.93% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.9902 | 99.02% |
| Skin irritation | - | 0.8228 | 82.28% |
| Skin corrosion | - | 0.9564 | 95.64% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4273 | 42.73% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5298 | 52.98% |
| skin sensitisation | - | 0.8905 | 89.05% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.4721 | 47.21% |
| Acute Oral Toxicity (c) | III | 0.5069 | 50.69% |
| Estrogen receptor binding | + | 0.5487 | 54.87% |
| Androgen receptor binding | + | 0.6813 | 68.13% |
| Thyroid receptor binding | - | 0.6798 | 67.98% |
| Glucocorticoid receptor binding | - | 0.5232 | 52.32% |
| Aromatase binding | - | 0.6611 | 66.11% |
| PPAR gamma | + | 0.5988 | 59.88% |
| Honey bee toxicity | - | 0.9199 | 91.99% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9142 | 91.42% |
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 | 97.21% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.36% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.89% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.99% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.77% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.69% | 90.20% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.21% | 95.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.39% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.33% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.73% | 99.23% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.43% | 88.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.31% | 97.64% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.60% | 90.17% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.15% | 95.71% |
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 | 56834466 |
| LOTUS | LTS0042296 |
| wikiData | Q77370460 |