Galvaquinone C
| Internal ID | 71ac2c49-f7c2-45d4-b90c-280e03b65684 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 1,3,5-trihydroxy-2-methyl-4-(3-methylbutanoyl)anthracene-9,10-dione |
| SMILES (Canonical) | CC1=C(C2=C(C(=C1O)C(=O)CC(C)C)C(=O)C3=C(C2=O)C=CC=C3O)O |
| SMILES (Isomeric) | CC1=C(C2=C(C(=C1O)C(=O)CC(C)C)C(=O)C3=C(C2=O)C=CC=C3O)O |
| InChI | InChI=1S/C20H18O6/c1-8(2)7-12(22)14-15-16(18(24)9(3)17(14)23)19(25)10-5-4-6-11(21)13(10)20(15)26/h4-6,8,21,23-24H,7H2,1-3H3 |
| InChI Key | JSBZNSHTZGINIT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H18O6 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 3.12 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| CHEMBL2152649 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9677 | 96.77% |
| Caco-2 | + | 0.6030 | 60.30% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8101 | 81.01% |
| OATP2B1 inhibitior | - | 0.5699 | 56.99% |
| OATP1B1 inhibitior | + | 0.7983 | 79.83% |
| OATP1B3 inhibitior | + | 0.8938 | 89.38% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.4709 | 47.09% |
| P-glycoprotein inhibitior | - | 0.7489 | 74.89% |
| P-glycoprotein substrate | - | 0.6299 | 62.99% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.7907 | 79.07% |
| CYP2D6 substrate | - | 0.8076 | 80.76% |
| CYP3A4 inhibition | - | 0.5592 | 55.92% |
| CYP2C9 inhibition | + | 0.6082 | 60.82% |
| CYP2C19 inhibition | - | 0.5897 | 58.97% |
| CYP2D6 inhibition | - | 0.6141 | 61.41% |
| CYP1A2 inhibition | + | 0.8550 | 85.50% |
| CYP2C8 inhibition | - | 0.8915 | 89.15% |
| CYP inhibitory promiscuity | - | 0.5157 | 51.57% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8586 | 85.86% |
| Carcinogenicity (trinary) | Non-required | 0.6758 | 67.58% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | + | 0.5492 | 54.92% |
| Skin irritation | - | 0.7782 | 77.82% |
| Skin corrosion | - | 0.9126 | 91.26% |
| Ames mutagenesis | + | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7075 | 70.75% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.8052 | 80.52% |
| skin sensitisation | - | 0.7713 | 77.13% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5954 | 59.54% |
| Acute Oral Toxicity (c) | III | 0.6180 | 61.80% |
| Estrogen receptor binding | + | 0.6512 | 65.12% |
| Androgen receptor binding | + | 0.5212 | 52.12% |
| Thyroid receptor binding | - | 0.6697 | 66.97% |
| Glucocorticoid receptor binding | + | 0.8089 | 80.89% |
| Aromatase binding | - | 0.6012 | 60.12% |
| PPAR gamma | + | 0.7189 | 71.89% |
| Honey bee toxicity | - | 0.9399 | 93.99% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9926 | 99.26% |
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 | 99.30% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.02% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.48% | 99.15% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.09% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.32% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.01% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.89% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.90% | 93.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.00% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.59% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.01% | 96.95% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.53% | 96.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.49% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.16% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.00% | 100.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.07% | 83.10% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.29% | 90.24% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.03% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71461995 |
| LOTUS | LTS0088357 |
| wikiData | Q75058995 |