Buanquinone
| Internal ID | 23a181f2-ec75-4da8-9c20-3e94271a5c3f |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | 1,7,9,11-tetrahydroxy-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-8,13-dione |
| SMILES (Canonical) | CC(=O)CC1=CC2=C(C3=CC4=C(C(=C3CC2)O)C(=O)C5=C(C4=O)C=C(C=C5O)O)C(=C1)O |
| SMILES (Isomeric) | CC(=O)CC1=CC2=C(C3=CC4=C(C(=C3CC2)O)C(=O)C5=C(C4=O)C=C(C=C5O)O)C(=C1)O |
| InChI | InChI=1S/C25H18O7/c1-10(26)4-11-5-12-2-3-14-15(20(12)18(28)6-11)9-17-22(24(14)31)25(32)21-16(23(17)30)7-13(27)8-19(21)29/h5-9,27-29,31H,2-4H2,1H3 |
| InChI Key | YBTOIEQONVVKDU-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H18O7 |
| Molecular Weight | 430.40 g/mol |
| Exact Mass | 430.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.18 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| 1,7,9,11-tetrahydroxy-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-8,13-dione |
| 1,7,9,11-tetrahydroxy-3-(2-oxopropyl)-5,6-dihydrobenzo(a)tetracene-8,13-dione |
| RefChem:121804 |
| 1,7,11,12-tetrahydroxy-3-(2-oxopropyl)-5,6-dihydrobenzo(a)tetracene-8,13-dione |
| 1643121-43-0 |
| CHEMBL3577050 |
| CHEBI:201242 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9570 | 95.70% |
| Caco-2 | - | 0.7080 | 70.80% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8659 | 86.59% |
| OATP2B1 inhibitior | + | 0.5739 | 57.39% |
| OATP1B1 inhibitior | + | 0.8978 | 89.78% |
| OATP1B3 inhibitior | + | 0.9555 | 95.55% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.4773 | 47.73% |
| P-glycoprotein inhibitior | - | 0.6005 | 60.05% |
| P-glycoprotein substrate | - | 0.6847 | 68.47% |
| CYP3A4 substrate | + | 0.6017 | 60.17% |
| CYP2C9 substrate | - | 0.7974 | 79.74% |
| CYP2D6 substrate | - | 0.8037 | 80.37% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.6473 | 64.73% |
| CYP2C19 inhibition | - | 0.6837 | 68.37% |
| CYP2D6 inhibition | - | 0.7804 | 78.04% |
| CYP1A2 inhibition | + | 0.8436 | 84.36% |
| CYP2C8 inhibition | - | 0.6635 | 66.35% |
| CYP inhibitory promiscuity | - | 0.7775 | 77.75% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8554 | 85.54% |
| Carcinogenicity (trinary) | Non-required | 0.6619 | 66.19% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.5456 | 54.56% |
| Skin irritation | - | 0.6775 | 67.75% |
| Skin corrosion | - | 0.8500 | 85.00% |
| Ames mutagenesis | + | 0.7046 | 70.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6888 | 68.88% |
| Micronuclear | - | 0.6741 | 67.41% |
| Hepatotoxicity | + | 0.6357 | 63.57% |
| skin sensitisation | - | 0.8681 | 86.81% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5376 | 53.76% |
| Acute Oral Toxicity (c) | III | 0.6774 | 67.74% |
| Estrogen receptor binding | + | 0.8181 | 81.81% |
| Androgen receptor binding | + | 0.5475 | 54.75% |
| Thyroid receptor binding | - | 0.5926 | 59.26% |
| Glucocorticoid receptor binding | + | 0.7645 | 76.45% |
| Aromatase binding | + | 0.5259 | 52.59% |
| PPAR gamma | + | 0.8075 | 80.75% |
| Honey bee toxicity | - | 0.8807 | 88.07% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9811 | 98.11% |
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 | 99.25% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.94% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.85% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.23% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.55% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.20% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.86% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.59% | 96.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.41% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.04% | 90.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.73% | 96.38% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.47% | 98.75% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.69% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.56% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.61% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.38% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.21% | 99.23% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.93% | 80.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.51% | 92.68% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 81.19% | 96.12% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.02% | 95.62% |
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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| PubChem | 122177428 |
| LOTUS | LTS0022800 |
| wikiData | Q77309994 |