Torosachrysone 8-O-beta-gentiobioside
| Internal ID | 8c20d915-05dd-4db0-802f-772590f8a97e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | (3S)-3,9-dihydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,4-dihydroanthracen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H36O15/c1-28(38)6-11-3-10-4-12(39-2)5-14(18(10)21(33)17(11)13(30)7-28)41-27-25(37)23(35)20(32)16(43-27)9-40-26-24(36)22(34)19(31)15(8-29)42-26/h3-5,15-16,19-20,22-27,29,31-38H,6-9H2,1-2H3/t15-,16-,19-,20-,22+,23+,24-,25-,26-,27-,28+/m1/s1 |
| InChI Key | PZXAOBBHZRFNJH-WLDJPDONSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H36O15 |
| Molecular Weight | 612.60 g/mol |
| Exact Mass | 612.20542044 g/mol |
| Topological Polar Surface Area (TPSA) | 245.00 Ų |
| XlogP | -1.70 |
| Atomic LogP (AlogP) | -2.56 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 7 |
| 94356-13-5 |
| AKOS040763447 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4722 | 47.22% |
| Caco-2 | - | 0.8874 | 88.74% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5402 | 54.02% |
| OATP2B1 inhibitior | - | 0.8621 | 86.21% |
| OATP1B1 inhibitior | + | 0.8407 | 84.07% |
| OATP1B3 inhibitior | + | 0.9521 | 95.21% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6924 | 69.24% |
| P-glycoprotein inhibitior | - | 0.5752 | 57.52% |
| P-glycoprotein substrate | - | 0.6023 | 60.23% |
| CYP3A4 substrate | + | 0.6594 | 65.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8560 | 85.60% |
| CYP3A4 inhibition | - | 0.9161 | 91.61% |
| CYP2C9 inhibition | - | 0.9524 | 95.24% |
| CYP2C19 inhibition | - | 0.9113 | 91.13% |
| CYP2D6 inhibition | - | 0.9173 | 91.73% |
| CYP1A2 inhibition | - | 0.8088 | 80.88% |
| CYP2C8 inhibition | + | 0.4544 | 45.44% |
| CYP inhibitory promiscuity | - | 0.9528 | 95.28% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6638 | 66.38% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9357 | 93.57% |
| Skin irritation | - | 0.8278 | 82.78% |
| Skin corrosion | - | 0.9552 | 95.52% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7162 | 71.62% |
| Micronuclear | - | 0.5426 | 54.26% |
| Hepatotoxicity | - | 0.7296 | 72.96% |
| skin sensitisation | - | 0.8947 | 89.47% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5489 | 54.89% |
| Acute Oral Toxicity (c) | III | 0.6565 | 65.65% |
| Estrogen receptor binding | + | 0.8285 | 82.85% |
| Androgen receptor binding | - | 0.5383 | 53.83% |
| Thyroid receptor binding | - | 0.5123 | 51.23% |
| Glucocorticoid receptor binding | + | 0.5894 | 58.94% |
| Aromatase binding | + | 0.6742 | 67.42% |
| PPAR gamma | + | 0.7071 | 70.71% |
| Honey bee toxicity | - | 0.7788 | 77.88% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6949 | 69.49% |
| Fish aquatic toxicity | + | 0.8279 | 82.79% |
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 | 99.88% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.44% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.76% | 96.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 95.34% | 96.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.96% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.64% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.99% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.65% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.60% | 94.45% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.35% | 97.36% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.18% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.93% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.70% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.70% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.40% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.62% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.62% | 89.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.43% | 93.18% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.38% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.99% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.27% | 96.00% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 81.70% | 92.38% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.42% | 95.83% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.24% | 91.07% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.88% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.77% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 100973368 |
| LOTUS | LTS0037838 |
| wikiData | Q105217166 |