Anthocidin A
| Internal ID | 70607fbb-13e6-4202-8951-66851866e014 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters > m-Hydroxybenzoic acid esters |
| IUPAC Name | 10-methylundecyl 2-acetamido-5-hydroxybenzoate |
| SMILES (Canonical) | CC(C)CCCCCCCCCOC(=O)C1=C(C=CC(=C1)O)NC(=O)C |
| SMILES (Isomeric) | CC(C)CCCCCCCCCOC(=O)C1=C(C=CC(=C1)O)NC(=O)C |
| InChI | InChI=1S/C21H33NO4/c1-16(2)11-9-7-5-4-6-8-10-14-26-21(25)19-15-18(24)12-13-20(19)22-17(3)23/h12-13,15-16,24H,4-11,14H2,1-3H3,(H,22,23) |
| InChI Key | ILSKFXCVCWVUQZ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H33NO4 |
| Molecular Weight | 363.50 g/mol |
| Exact Mass | 363.24095853 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.28 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9479 | 94.79% |
| Caco-2 | - | 0.5987 | 59.87% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.9295 | 92.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9251 | 92.51% |
| OATP1B3 inhibitior | + | 0.8950 | 89.50% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6483 | 64.83% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.6004 | 60.04% |
| CYP3A4 substrate | + | 0.5580 | 55.80% |
| CYP2C9 substrate | - | 0.5906 | 59.06% |
| CYP2D6 substrate | - | 0.8727 | 87.27% |
| CYP3A4 inhibition | - | 0.5343 | 53.43% |
| CYP2C9 inhibition | - | 0.6064 | 60.64% |
| CYP2C19 inhibition | - | 0.5608 | 56.08% |
| CYP2D6 inhibition | - | 0.9080 | 90.80% |
| CYP1A2 inhibition | - | 0.7070 | 70.70% |
| CYP2C8 inhibition | - | 0.7156 | 71.56% |
| CYP inhibitory promiscuity | - | 0.8545 | 85.45% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8023 | 80.23% |
| Carcinogenicity (trinary) | Non-required | 0.6916 | 69.16% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.8172 | 81.72% |
| Skin irritation | - | 0.8714 | 87.14% |
| Skin corrosion | - | 0.9763 | 97.63% |
| Ames mutagenesis | - | 0.7878 | 78.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4478 | 44.78% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8601 | 86.01% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6627 | 66.27% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6394 | 63.94% |
| Acute Oral Toxicity (c) | III | 0.6858 | 68.58% |
| Estrogen receptor binding | + | 0.6276 | 62.76% |
| Androgen receptor binding | + | 0.8697 | 86.97% |
| Thyroid receptor binding | + | 0.6500 | 65.00% |
| Glucocorticoid receptor binding | + | 0.5893 | 58.93% |
| Aromatase binding | + | 0.5246 | 52.46% |
| PPAR gamma | + | 0.6674 | 66.74% |
| Honey bee toxicity | - | 0.9387 | 93.87% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5450 | 54.50% |
| Fish aquatic toxicity | + | 0.9949 | 99.49% |
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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.65% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.50% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.56% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.55% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.90% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.76% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.08% | 97.21% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 90.24% | 85.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.23% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.10% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.26% | 96.90% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.72% | 91.19% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.01% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.98% | 83.82% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.55% | 94.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.58% | 89.50% |
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 | 146684120 |
| LOTUS | LTS0026117 |
| wikiData | Q105115442 |