2-[7-[5-acetyloxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-3-[5-hydroxy-4-[5-hydroxy-4-[4-hydroxy-4,6-dimethyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-2-methoxyacetic acid
| Internal ID | 676eec99-0f0f-4c0f-9849-b4c4f507f105 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | 2-[7-[5-acetyloxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-3-[5-hydroxy-4-[5-hydroxy-4-[4-hydroxy-4,6-dimethyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-2-methoxyacetic acid |
| SMILES (Canonical) | CC1C(C(CC(O1)OC2C(CC3=C(C2=O)C(=C4C(=C3)C=C(C(=C4O)C)OC5CC(C(C(O5)C)OC(=O)C)OC6CC(C(C(O6)C)OC)O)O)C(C(=O)O)OC)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)OC(=O)C(C)C)(C)O)O |
| SMILES (Isomeric) | CC1C(C(CC(O1)OC2C(CC3=C(C2=O)C(=C4C(=C3)C=C(C(=C4O)C)OC5CC(C(C(O5)C)OC(=O)C)OC6CC(C(C(O6)C)OC)O)O)C(C(=O)O)OC)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)OC(=O)C(C)C)(C)O)O |
| InChI | InChI=1S/C56H80O25/c1-21(2)55(66)81-53-27(8)74-41(20-56(53,10)67)78-35-17-38(70-23(4)46(35)61)77-34-18-40(71-24(5)45(34)60)80-51-31(52(69-12)54(64)65)14-29-13-30-15-33(22(3)44(59)42(30)47(62)43(29)48(51)63)76-39-19-36(50(26(7)73-39)75-28(9)57)79-37-16-32(58)49(68-11)25(6)72-37/h13,15,21,23-27,31-32,34-41,45-46,49-53,58-62,67H,14,16-20H2,1-12H3,(H,64,65) |
| InChI Key | APJCERXOJXYNFX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C56H80O25 |
| Molecular Weight | 1153.20 g/mol |
| Exact Mass | 1152.49886803 g/mol |
| Topological Polar Surface Area (TPSA) | 339.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 2.96 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of 2-[7-[5-acetyloxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-3-[5-hydroxy-4-[5-hydroxy-4-[4-hydroxy-4,6-dimethyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-2-methoxyacetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6d313bc0-83b8-11ee-ae61-e7876a1d3624.jpg "2D Structure of 2-[7-[5-acetyloxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-3-[5-hydroxy-4-[5-hydroxy-4-[4-hydroxy-4,6-dimethyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-2-methoxyacetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8406 | 84.06% |
| Caco-2 | - | 0.8626 | 86.26% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5148 | 51.48% |
| OATP2B1 inhibitior | - | 0.8651 | 86.51% |
| OATP1B1 inhibitior | + | 0.8052 | 80.52% |
| OATP1B3 inhibitior | + | 0.8916 | 89.16% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9735 | 97.35% |
| P-glycoprotein inhibitior | + | 0.7475 | 74.75% |
| P-glycoprotein substrate | + | 0.8139 | 81.39% |
| CYP3A4 substrate | + | 0.7361 | 73.61% |
| CYP2C9 substrate | - | 0.8051 | 80.51% |
| CYP2D6 substrate | - | 0.8860 | 88.60% |
| CYP3A4 inhibition | - | 0.7858 | 78.58% |
| CYP2C9 inhibition | - | 0.8885 | 88.85% |
| CYP2C19 inhibition | - | 0.9180 | 91.80% |
| CYP2D6 inhibition | - | 0.8695 | 86.95% |
| CYP1A2 inhibition | - | 0.5870 | 58.70% |
| CYP2C8 inhibition | + | 0.7379 | 73.79% |
| CYP inhibitory promiscuity | - | 0.9535 | 95.35% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5556 | 55.56% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.8995 | 89.95% |
| Skin irritation | - | 0.7858 | 78.58% |
| Skin corrosion | - | 0.9369 | 93.69% |
| Ames mutagenesis | - | 0.7337 | 73.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7466 | 74.66% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8819 | 88.19% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7552 | 75.52% |
| Acute Oral Toxicity (c) | III | 0.4197 | 41.97% |
| Estrogen receptor binding | + | 0.8367 | 83.67% |
| Androgen receptor binding | + | 0.8244 | 82.44% |
| Thyroid receptor binding | + | 0.6829 | 68.29% |
| Glucocorticoid receptor binding | + | 0.8767 | 87.67% |
| Aromatase binding | + | 0.8366 | 83.66% |
| PPAR gamma | + | 0.8582 | 85.82% |
| Honey bee toxicity | - | 0.6294 | 62.94% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9598 | 95.98% |
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 | 99.44% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.48% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.34% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.77% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.95% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.88% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.49% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.29% | 89.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 92.91% | 95.64% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.89% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.60% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.67% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.73% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.80% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.46% | 91.03% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.43% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.34% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.49% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.45% | 89.50% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.00% | 85.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.09% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.72% | 97.21% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.43% | 96.21% |
| CHEMBL5314 | Q06418 | Tyrosine-protein kinase receptor TYRO3 | 82.68% | 96.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.67% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.48% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.39% | 96.95% |
| CHEMBL1993 | P26358 | DNA (cytosine-5)-methyltransferase 1 | 81.39% | 95.44% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.72% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.31% | 92.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.21% | 97.36% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.12% | 94.42% |
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 | 76028889 |
| LOTUS | LTS0146474 |
| wikiData | Q103816318 |