(2S)-2-[(2R,3S)-3-[(2S,4R,5R,6R)-4-[(2S,4R,5R,6R)-4-[(2S,4S,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5S,6R)-5-acetyloxy-4-[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-2-methoxyacetic acid
| Internal ID | 18324069-e106-461b-b3d6-0e2b5e21c6cc |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | (2S)-2-[(2R,3S)-3-[(2S,4R,5R,6R)-4-[(2S,4R,5R,6R)-4-[(2S,4S,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5S,6R)-5-acetyloxy-4-[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-2-methoxyacetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C54H76O25/c1-20-32(75-38-18-35(49(24(5)71-38)73-26(7)55)78-36-15-31(57)48(66-10)23(4)70-36)14-29-12-28-13-30(51(67-11)53(63)64)50(47(62)42(28)46(61)41(29)43(20)58)79-39-17-33(44(59)22(3)69-39)76-37-16-34(45(60)21(2)68-37)77-40-19-54(9,65)52(25(6)72-40)74-27(8)56/h12,14,21-25,30-31,33-40,44-45,48-52,57-61,65H,13,15-19H2,1-11H3,(H,63,64)/t21-,22-,23-,24-,25+,30-,31-,33-,34-,35-,36-,37+,38+,39+,40+,44-,45-,48+,49+,50+,51+,52+,54+/m1/s1 |
| InChI Key | CCZWPQPFQKUWMY-WQBXYDNCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C54H76O25 |
| Molecular Weight | 1125.20 g/mol |
| Exact Mass | 1124.46756791 g/mol |
| Topological Polar Surface Area (TPSA) | 339.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.32 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[(2R,3S)-3-[(2S,4R,5R,6R)-4-[(2S,4R,5R,6R)-4-[(2S,4S,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5S,6R)-5-acetyloxy-4-[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-2-methoxyacetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c9d9b5c0-859a-11ee-979d-2908f88d77df.jpg "2D Structure of (2S)-2-[(2R,3S)-3-[(2S,4R,5R,6R)-4-[(2S,4R,5R,6R)-4-[(2S,4S,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5S,6R)-5-acetyloxy-4-[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-2-methoxyacetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7882 | 78.82% |
| Caco-2 | - | 0.8628 | 86.28% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4478 | 44.78% |
| OATP2B1 inhibitior | - | 0.8647 | 86.47% |
| OATP1B1 inhibitior | + | 0.8121 | 81.21% |
| OATP1B3 inhibitior | + | 0.8722 | 87.22% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9710 | 97.10% |
| P-glycoprotein inhibitior | + | 0.7484 | 74.84% |
| P-glycoprotein substrate | + | 0.8066 | 80.66% |
| CYP3A4 substrate | + | 0.7319 | 73.19% |
| CYP2C9 substrate | - | 0.8051 | 80.51% |
| CYP2D6 substrate | - | 0.8860 | 88.60% |
| CYP3A4 inhibition | - | 0.8731 | 87.31% |
| CYP2C9 inhibition | - | 0.9461 | 94.61% |
| CYP2C19 inhibition | - | 0.9522 | 95.22% |
| CYP2D6 inhibition | - | 0.9051 | 90.51% |
| CYP1A2 inhibition | - | 0.6307 | 63.07% |
| CYP2C8 inhibition | + | 0.7165 | 71.65% |
| CYP inhibitory promiscuity | - | 0.9620 | 96.20% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5487 | 54.87% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9000 | 90.00% |
| Skin irritation | - | 0.7680 | 76.80% |
| Skin corrosion | - | 0.9351 | 93.51% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7356 | 73.56% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.6551 | 65.51% |
| skin sensitisation | - | 0.8949 | 89.49% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7540 | 75.40% |
| Acute Oral Toxicity (c) | I | 0.3542 | 35.42% |
| Estrogen receptor binding | + | 0.8388 | 83.88% |
| Androgen receptor binding | + | 0.8254 | 82.54% |
| Thyroid receptor binding | + | 0.6775 | 67.75% |
| Glucocorticoid receptor binding | + | 0.8769 | 87.69% |
| Aromatase binding | + | 0.8326 | 83.26% |
| PPAR gamma | + | 0.8561 | 85.61% |
| Honey bee toxicity | - | 0.6421 | 64.21% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9419 | 94.19% |
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 | 99.22% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.55% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.91% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.63% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.18% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.44% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.18% | 94.45% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 92.91% | 95.64% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.72% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.45% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.22% | 95.56% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 89.07% | 91.03% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.81% | 95.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.31% | 97.21% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.64% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.64% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.43% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.65% | 91.19% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 86.15% | 85.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.55% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.51% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.20% | 89.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.20% | 99.15% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.71% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.42% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.81% | 92.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.77% | 96.21% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.52% | 94.42% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.12% | 80.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.13% | 96.00% |
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 | 53379617 |
| LOTUS | LTS0011702 |
| wikiData | Q104953996 |