(7S,9R,1'S,2'S,3'S,4'R,5'R)-andicoquinone C
| Internal ID | 450b1a7d-33ba-4b30-8110-a550626c32db |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | (7S,9R)-4-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-6,7,9-trihydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H30O10/c1-11-23(32)27(3,34)24(35-4)25(36-11)37-16-7-5-6-13-18(16)22(31)19-14(20(13)29)8-12-9-26(2,33)10-15(28)17(12)21(19)30/h5-8,11,15,23-25,28,30,32-34H,9-10H2,1-4H3/t11-,15+,23-,24-,25+,26-,27+/m1/s1 |
| InChI Key | ZNCXPUUERPXIAK-OSILDJSESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H30O10 |
| Molecular Weight | 514.50 g/mol |
| Exact Mass | 514.18389715 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.15 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6881 | 68.81% |
| Caco-2 | - | 0.7882 | 78.82% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4876 | 48.76% |
| OATP2B1 inhibitior | - | 0.7157 | 71.57% |
| OATP1B1 inhibitior | + | 0.8825 | 88.25% |
| OATP1B3 inhibitior | + | 0.9603 | 96.03% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6741 | 67.41% |
| P-glycoprotein inhibitior | + | 0.5718 | 57.18% |
| P-glycoprotein substrate | + | 0.6607 | 66.07% |
| CYP3A4 substrate | + | 0.7002 | 70.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8532 | 85.32% |
| CYP3A4 inhibition | - | 0.8185 | 81.85% |
| CYP2C9 inhibition | - | 0.9760 | 97.60% |
| CYP2C19 inhibition | - | 0.9552 | 95.52% |
| CYP2D6 inhibition | - | 0.8659 | 86.59% |
| CYP1A2 inhibition | - | 0.5663 | 56.63% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9668 | 96.68% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6098 | 60.98% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9167 | 91.67% |
| Skin irritation | - | 0.7669 | 76.69% |
| Skin corrosion | - | 0.9275 | 92.75% |
| Ames mutagenesis | + | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4560 | 45.60% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.6223 | 62.23% |
| skin sensitisation | - | 0.9005 | 90.05% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6425 | 64.25% |
| Acute Oral Toxicity (c) | III | 0.4259 | 42.59% |
| Estrogen receptor binding | + | 0.7519 | 75.19% |
| Androgen receptor binding | + | 0.6564 | 65.64% |
| Thyroid receptor binding | + | 0.5475 | 54.75% |
| Glucocorticoid receptor binding | + | 0.7746 | 77.46% |
| Aromatase binding | + | 0.6699 | 66.99% |
| PPAR gamma | + | 0.6664 | 66.64% |
| Honey bee toxicity | - | 0.7594 | 75.94% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9519 | 95.19% |
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 | 99.60% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.44% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.08% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.01% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 96.15% | 96.21% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.24% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.18% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.80% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.03% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 93.31% | 91.07% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.38% | 91.49% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.08% | 95.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.64% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.08% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.71% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.33% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.48% | 92.94% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.45% | 95.83% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.67% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.75% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.50% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.49% | 90.71% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.23% | 91.24% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 82.66% | 96.47% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.17% | 96.77% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.06% | 96.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.92% | 94.75% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 80.83% | 94.03% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.26% | 97.33% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.07% | 96.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682487 |
| LOTUS | LTS0013299 |
| wikiData | Q105379965 |