Galvaquinone B
| Internal ID | bfd89cb5-be3f-4c02-81e7-8fc605a43c30 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 1,4,5-trihydroxy-2-methyl-3-(4-methylpentanoyl)anthracene-9,10-dione |
| SMILES (Canonical) | CC1=C(C(=C2C(=C1O)C(=O)C3=C(C2=O)C(=CC=C3)O)O)C(=O)CCC(C)C |
| SMILES (Isomeric) | CC1=C(C(=C2C(=C1O)C(=O)C3=C(C2=O)C(=CC=C3)O)O)C(=O)CCC(C)C |
| InChI | InChI=1S/C21H20O6/c1-9(2)7-8-13(23)14-10(3)18(24)16-17(20(14)26)21(27)15-11(19(16)25)5-4-6-12(15)22/h4-6,9,22,24,26H,7-8H2,1-3H3 |
| InChI Key | PKWTYZNHEWSFNN-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H20O6 |
| Molecular Weight | 368.40 g/mol |
| Exact Mass | 368.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 3.51 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| CHEMBL2152648 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9838 | 98.38% |
| Caco-2 | + | 0.6451 | 64.51% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8702 | 87.02% |
| OATP2B1 inhibitior | - | 0.5652 | 56.52% |
| OATP1B1 inhibitior | + | 0.8394 | 83.94% |
| OATP1B3 inhibitior | + | 0.9084 | 90.84% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6853 | 68.53% |
| P-glycoprotein inhibitior | - | 0.7749 | 77.49% |
| P-glycoprotein substrate | - | 0.5588 | 55.88% |
| CYP3A4 substrate | + | 0.5342 | 53.42% |
| CYP2C9 substrate | + | 0.7907 | 79.07% |
| CYP2D6 substrate | - | 0.8076 | 80.76% |
| CYP3A4 inhibition | - | 0.8333 | 83.33% |
| CYP2C9 inhibition | - | 0.5363 | 53.63% |
| CYP2C19 inhibition | - | 0.7717 | 77.17% |
| CYP2D6 inhibition | - | 0.8354 | 83.54% |
| CYP1A2 inhibition | + | 0.8636 | 86.36% |
| CYP2C8 inhibition | - | 0.8898 | 88.98% |
| CYP inhibitory promiscuity | - | 0.7184 | 71.84% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8311 | 83.11% |
| Carcinogenicity (trinary) | Non-required | 0.6722 | 67.22% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.6338 | 63.38% |
| Skin irritation | - | 0.7217 | 72.17% |
| Skin corrosion | - | 0.8889 | 88.89% |
| Ames mutagenesis | + | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6261 | 62.61% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.7552 | 75.52% |
| skin sensitisation | - | 0.8141 | 81.41% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6008 | 60.08% |
| Acute Oral Toxicity (c) | III | 0.7223 | 72.23% |
| Estrogen receptor binding | + | 0.6672 | 66.72% |
| Androgen receptor binding | - | 0.5472 | 54.72% |
| Thyroid receptor binding | - | 0.6353 | 63.53% |
| Glucocorticoid receptor binding | + | 0.7943 | 79.43% |
| Aromatase binding | - | 0.5156 | 51.56% |
| PPAR gamma | + | 0.8937 | 89.37% |
| Honey bee toxicity | - | 0.9555 | 95.55% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9952 | 99.52% |
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 | 99.34% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.78% | 95.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 92.37% | 90.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.16% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.69% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.55% | 99.23% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 89.64% | 93.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.39% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.53% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.43% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.59% | 97.21% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.05% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.01% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.42% | 90.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.04% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.32% | 96.00% |
| CHEMBL2093869 | P05106 | Integrin alpha-IIb/beta-3 | 82.23% | 95.42% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.99% | 91.49% |
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 | 71456588 |
| LOTUS | LTS0022037 |
| wikiData | Q77567337 |