Didemethylasterriquinone D
| Internal ID | 19b3391f-5518-4b67-9727-c4dd7230646d |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 2,5-dihydroxy-3,6-bis(1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | C1=CC=C2C(=C1)C(=CN2)C3=C(C(=O)C(=C(C3=O)O)C4=CNC5=CC=CC=C54)O |
| SMILES (Isomeric) | C1=CC=C2C(=C1)C(=CN2)C3=C(C(=O)C(=C(C3=O)O)C4=CNC5=CC=CC=C54)O |
| InChI | InChI=1S/C22H14N2O4/c25-19-17(13-9-23-15-7-3-1-5-11(13)15)20(26)22(28)18(21(19)27)14-10-24-16-8-4-2-6-12(14)16/h1-10,23-25,28H |
| InChI Key | HNGJGZFTQRJUIF-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C22H14N2O4 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.09535693 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 4.04 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| Quinone D-1 |
| 3,6-Dihydroxy-2,5-diindol-3'-yl-1,4-benzoquinone |
| 78860-40-9 |
| 2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3,6-di-1H-indol-3-yl- |
| DDAQ D |
| Didemethylasterriquinone |
| SCHEMBL6254420 |
| DTXSID10229346 |
| 2,5-dihydroxy-3,6-bis(1H-indol-3-yl)-1,4-benzoquinone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | - | 0.6805 | 68.05% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.4672 | 46.72% |
| OATP2B1 inhibitior | - | 0.5623 | 56.23% |
| OATP1B1 inhibitior | + | 0.9228 | 92.28% |
| OATP1B3 inhibitior | + | 0.9299 | 92.99% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7749 | 77.49% |
| P-glycoprotein inhibitior | - | 0.6832 | 68.32% |
| P-glycoprotein substrate | - | 0.9571 | 95.71% |
| CYP3A4 substrate | - | 0.5223 | 52.23% |
| CYP2C9 substrate | - | 0.8089 | 80.89% |
| CYP2D6 substrate | - | 0.8622 | 86.22% |
| CYP3A4 inhibition | - | 0.7194 | 71.94% |
| CYP2C9 inhibition | + | 0.6986 | 69.86% |
| CYP2C19 inhibition | - | 0.5710 | 57.10% |
| CYP2D6 inhibition | - | 0.6975 | 69.75% |
| CYP1A2 inhibition | + | 0.8581 | 85.81% |
| CYP2C8 inhibition | - | 0.8326 | 83.26% |
| CYP inhibitory promiscuity | + | 0.7070 | 70.70% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Non-required | 0.4981 | 49.81% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | + | 0.5556 | 55.56% |
| Skin irritation | - | 0.8036 | 80.36% |
| Skin corrosion | - | 0.9612 | 96.12% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7395 | 73.95% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5573 | 55.73% |
| skin sensitisation | - | 0.8806 | 88.06% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6309 | 63.09% |
| Acute Oral Toxicity (c) | III | 0.3275 | 32.75% |
| Estrogen receptor binding | + | 0.8244 | 82.44% |
| Androgen receptor binding | + | 0.6167 | 61.67% |
| Thyroid receptor binding | + | 0.5227 | 52.27% |
| Glucocorticoid receptor binding | + | 0.8344 | 83.44% |
| Aromatase binding | + | 0.6855 | 68.55% |
| PPAR gamma | + | 0.8068 | 80.68% |
| Honey bee toxicity | - | 0.8832 | 88.32% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9156 | 91.56% |
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 | 97.16% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.99% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.44% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.87% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.78% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.48% | 99.23% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 85.28% | 92.67% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.19% | 93.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.09% | 98.75% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 81.34% | 98.21% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.24% | 96.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.17% | 94.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.87% | 94.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 452720 |
| LOTUS | LTS0206850 |
| wikiData | Q83109570 |