cis-dihydroarcyriarubin C
| Internal ID | 3c0f34d7-aeb3-48b8-be42-dcd407b1fa78 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Hydroxyindoles |
| IUPAC Name | (3S,4R)-3,4-bis(6-hydroxy-1H-indol-3-yl)pyrrolidine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H15N3O4/c24-9-1-3-11-13(7-21-15(11)5-9)17-18(20(27)23-19(17)26)14-8-22-16-6-10(25)2-4-12(14)16/h1-8,17-18,21-22,24-25H,(H,23,26,27)/t17-,18+ |
| InChI Key | MDOQJLLAKJRIGD-HDICACEKSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H15N3O4 |
| Molecular Weight | 361.30 g/mol |
| Exact Mass | 361.10625597 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.58 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9812 | 98.12% |
| Caco-2 | - | 0.7900 | 79.00% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5863 | 58.63% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.9071 | 90.71% |
| OATP1B3 inhibitior | + | 0.9256 | 92.56% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.7064 | 70.64% |
| P-glycoprotein inhibitior | - | 0.7354 | 73.54% |
| P-glycoprotein substrate | - | 0.7915 | 79.15% |
| CYP3A4 substrate | - | 0.5113 | 51.13% |
| CYP2C9 substrate | - | 0.8102 | 81.02% |
| CYP2D6 substrate | - | 0.8293 | 82.93% |
| CYP3A4 inhibition | - | 0.7706 | 77.06% |
| CYP2C9 inhibition | - | 0.8010 | 80.10% |
| CYP2C19 inhibition | - | 0.8928 | 89.28% |
| CYP2D6 inhibition | - | 0.8287 | 82.87% |
| CYP1A2 inhibition | + | 0.6292 | 62.92% |
| CYP2C8 inhibition | + | 0.5890 | 58.90% |
| CYP inhibitory promiscuity | - | 0.7215 | 72.15% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8766 | 87.66% |
| Carcinogenicity (trinary) | Non-required | 0.5498 | 54.98% |
| Eye corrosion | - | 0.9950 | 99.50% |
| Eye irritation | - | 0.9304 | 93.04% |
| Skin irritation | - | 0.8782 | 87.82% |
| Skin corrosion | - | 0.9734 | 97.34% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4831 | 48.31% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5533 | 55.33% |
| skin sensitisation | - | 0.9438 | 94.38% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6408 | 64.08% |
| Acute Oral Toxicity (c) | III | 0.5084 | 50.84% |
| Estrogen receptor binding | + | 0.7252 | 72.52% |
| Androgen receptor binding | + | 0.8019 | 80.19% |
| Thyroid receptor binding | + | 0.5235 | 52.35% |
| Glucocorticoid receptor binding | + | 0.7868 | 78.68% |
| Aromatase binding | + | 0.5456 | 54.56% |
| PPAR gamma | + | 0.7788 | 77.88% |
| Honey bee toxicity | - | 0.8717 | 87.17% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.6764 | 67.64% |
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 | 98.62% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.87% | 94.45% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 93.12% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.86% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.76% | 98.95% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 88.71% | 95.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.28% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.32% | 94.75% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 86.14% | 98.35% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.88% | 92.94% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.00% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.95% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.21% | 94.62% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.30% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.87% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.65% | 89.62% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 81.60% | 90.71% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.12% | 91.71% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.52% | 83.57% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23657201 |
| LOTUS | LTS0068452 |
| wikiData | Q105161873 |