Anthranoside C
| Internal ID | bc089068-805d-4496-acb2-21a05cab9bf1 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Aminobenzoic acids and derivatives > Aminobenzoic acids |
| IUPAC Name | 3-(2-carboxyanilino)-2-[(2S,3R)-2,3,4-trihydroxybutyl]-1H-indole-7-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H20N2O7/c23-9-16(25)15(24)8-14-18(21-13-7-2-1-4-10(13)19(26)27)11-5-3-6-12(20(28)29)17(11)22-14/h1-7,15-16,21-25H,8-9H2,(H,26,27)(H,28,29)/t15-,16+/m0/s1 |
| InChI Key | WGZFJGJTOUUWBE-JKSUJKDBSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H20N2O7 |
| Molecular Weight | 400.40 g/mol |
| Exact Mass | 400.12705098 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.56 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 8 |
| 3-(2-carboxyanilino)-2-[(2S,3R)-2,3,4-trihydroxybutyl]-1H-indole-7-carboxylic acid |
| 3-((2-Carboxyphenyl)amino)-2-((2S,3R)-2,3,4-trihydroxybutyl)-1H-indole-7-carboxylate |
| 3-(2-carboxyanilino)-2-((2S,3R)-2,3,4-trihydroxybutyl)-1H-indole-7-carboxylic acid |
| 3-[(2-Carboxyphenyl)amino]-2-[(2S,3R)-2,3,4-trihydroxybutyl]-1H-indole-7-carboxylate |
| RefChem:113070 |
| CHEMBL5278939 |
| CHEBI:217207 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8016 | 80.16% |
| Caco-2 | - | 0.8872 | 88.72% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Nucleus | 0.4197 | 41.97% |
| OATP2B1 inhibitior | - | 0.5710 | 57.10% |
| OATP1B1 inhibitior | + | 0.9299 | 92.99% |
| OATP1B3 inhibitior | + | 0.9356 | 93.56% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7205 | 72.05% |
| P-glycoprotein inhibitior | - | 0.7367 | 73.67% |
| P-glycoprotein substrate | - | 0.5899 | 58.99% |
| CYP3A4 substrate | - | 0.5717 | 57.17% |
| CYP2C9 substrate | + | 0.6095 | 60.95% |
| CYP2D6 substrate | - | 0.8170 | 81.70% |
| CYP3A4 inhibition | - | 0.8240 | 82.40% |
| CYP2C9 inhibition | - | 0.8100 | 81.00% |
| CYP2C19 inhibition | - | 0.8542 | 85.42% |
| CYP2D6 inhibition | - | 0.8956 | 89.56% |
| CYP1A2 inhibition | - | 0.5848 | 58.48% |
| CYP2C8 inhibition | + | 0.5321 | 53.21% |
| CYP inhibitory promiscuity | - | 0.7642 | 76.42% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6682 | 66.82% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9387 | 93.87% |
| Skin irritation | - | 0.8070 | 80.70% |
| Skin corrosion | - | 0.9491 | 94.91% |
| Ames mutagenesis | - | 0.6223 | 62.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4749 | 47.49% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6071 | 60.71% |
| skin sensitisation | - | 0.8902 | 89.02% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6496 | 64.96% |
| Acute Oral Toxicity (c) | III | 0.6257 | 62.57% |
| Estrogen receptor binding | + | 0.7656 | 76.56% |
| Androgen receptor binding | + | 0.7136 | 71.36% |
| Thyroid receptor binding | - | 0.6795 | 67.95% |
| Glucocorticoid receptor binding | + | 0.6330 | 63.30% |
| Aromatase binding | + | 0.6918 | 69.18% |
| PPAR gamma | + | 0.7353 | 73.53% |
| Honey bee toxicity | - | 0.9097 | 90.97% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.8235 | 82.35% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.59% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.01% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.63% | 90.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.47% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.95% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.06% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.66% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.39% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.52% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.15% | 94.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.83% | 94.73% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.36% | 94.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.75% | 91.11% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 81.67% | 90.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.78% | 93.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.64% | 99.17% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.16% | 81.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139591176 |
| LOTUS | LTS0052039 |
| wikiData | Q105305143 |