Dermochrysone 8-O-beta-D-gentiobioside
| Internal ID | 8acf2aa8-ac39-4d79-ad2a-ca90bad93f98 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | (3S)-3,9-dihydroxy-6-methoxy-3-(2-oxopropyl)-8-[3,4,5-trihydroxy-6-[[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/C30H38O16/c1-11(32)6-30(41)7-13-3-12-4-14(42-2)5-16(20(12)23(36)19(13)15(33)8-30)44-29-27(40)25(38)22(35)18(46-29)10-43-28-26(39)24(37)21(34)17(9-31)45-28/h3-5,17-18,21-22,24-29,31,34-41H,6-10H2,1-2H3/t17?,18?,21?,22?,24?,25?,26?,27?,28?,29?,30-/m1/s1 |
| InChI Key | BEBIROGMQQONQE-XDUZIHTMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H38O16 |
| Molecular Weight | 654.60 g/mol |
| Exact Mass | 654.21598512 g/mol |
| Topological Polar Surface Area (TPSA) | 262.00 Ų |
| XlogP | -1.80 |
| Atomic LogP (AlogP) | -2.60 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5768 | 57.68% |
| Caco-2 | - | 0.8889 | 88.89% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.4933 | 49.33% |
| OATP2B1 inhibitior | - | 0.8616 | 86.16% |
| OATP1B1 inhibitior | + | 0.8298 | 82.98% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7600 | 76.00% |
| P-glycoprotein inhibitior | - | 0.4620 | 46.20% |
| P-glycoprotein substrate | - | 0.5149 | 51.49% |
| CYP3A4 substrate | + | 0.6657 | 66.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8560 | 85.60% |
| CYP3A4 inhibition | - | 0.8695 | 86.95% |
| CYP2C9 inhibition | - | 0.9283 | 92.83% |
| CYP2C19 inhibition | - | 0.9147 | 91.47% |
| CYP2D6 inhibition | - | 0.9466 | 94.66% |
| CYP1A2 inhibition | - | 0.7948 | 79.48% |
| CYP2C8 inhibition | + | 0.5179 | 51.79% |
| CYP inhibitory promiscuity | - | 0.9659 | 96.59% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6665 | 66.65% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9268 | 92.68% |
| Skin irritation | - | 0.8289 | 82.89% |
| Skin corrosion | - | 0.9510 | 95.10% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7402 | 74.02% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8950 | 89.50% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.5625 | 56.25% |
| Acute Oral Toxicity (c) | III | 0.6011 | 60.11% |
| Estrogen receptor binding | + | 0.8589 | 85.89% |
| Androgen receptor binding | - | 0.5071 | 50.71% |
| Thyroid receptor binding | - | 0.5356 | 53.56% |
| Glucocorticoid receptor binding | + | 0.6256 | 62.56% |
| Aromatase binding | + | 0.6672 | 66.72% |
| PPAR gamma | + | 0.6692 | 66.92% |
| Honey bee toxicity | - | 0.7326 | 73.26% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7049 | 70.49% |
| Fish aquatic toxicity | + | 0.8808 | 88.08% |
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 | 99.92% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.99% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.56% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.48% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.16% | 98.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.60% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.57% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.85% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.31% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.24% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.95% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.64% | 99.15% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.26% | 92.62% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.17% | 97.36% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.76% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.21% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.80% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.60% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.05% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.67% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.45% | 96.95% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.44% | 93.18% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.83% | 92.94% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 80.20% | 92.38% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.15% | 80.00% |
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 | 139583324 |
| LOTUS | LTS0256579 |
| wikiData | Q75059090 |