[(2R,3R,4S,5R,6S)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-[(2R,3S,4S,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,5S,6S,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl hydrogen sulfate
| Internal ID | 5bb158a4-f8a5-416f-9eae-e227ecf6ff4e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides > Oligosaccharide sulfates |
| IUPAC Name | [(2R,3R,4S,5R,6S)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-[(2R,3S,4S,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,5S,6S,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C59H92O32S2/c1-24(2)11-10-16-58(8)48-28(61)19-57(7)27-12-13-33-55(4,5)34(15-17-56(33,6)26(27)14-18-59(48,57)54(71)90-58)85-52-46(38(66)32(22-80-52)91-93(75,76)77)89-53-47(88-49-39(67)35(63)29(62)21-79-49)40(68)43(25(3)82-53)86-51-42(70)45(37(65)31(84-51)23-81-92(72,73)74)87-50-41(69)44(78-9)36(64)30(20-60)83-50/h12,25-26,29-53,60,62-70H,1,10-11,13-23H2,2-9H3,(H,72,73,74)(H,75,76,77)/t25-,26+,29-,30-,31-,32-,33+,34+,35+,36-,37-,38+,39-,40+,41-,42-,43-,44+,45+,46-,47-,48-,49+,50+,51+,52+,53+,56-,57+,58+,59?/m1/s1 |
| InChI Key | FYMZKKLRWURPDW-BWBPDMFDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C59H92O32S2 |
| Molecular Weight | 1377.50 g/mol |
| Exact Mass | 1376.5013131 g/mol |
| Topological Polar Surface Area (TPSA) | 491.00 Ų |
| XlogP | -2.50 |
| Atomic LogP (AlogP) | -2.09 |
| H-Bond Acceptor | 30 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 21 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5R,6S)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-[(2R,3S,4S,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,5S,6S,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/a2933530-860e-11ee-b72c-71bc4ac6071e.jpg "2D Structure of [(2R,3R,4S,5R,6S)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-[(2R,3S,4S,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,5S,6S,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8546 | 85.46% |
| Caco-2 | - | 0.8597 | 85.97% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5400 | 54.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7952 | 79.52% |
| OATP1B3 inhibitior | + | 0.9263 | 92.63% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9286 | 92.86% |
| P-glycoprotein inhibitior | + | 0.7433 | 74.33% |
| P-glycoprotein substrate | + | 0.7777 | 77.77% |
| CYP3A4 substrate | + | 0.7548 | 75.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8789 | 87.89% |
| CYP3A4 inhibition | - | 0.7197 | 71.97% |
| CYP2C9 inhibition | - | 0.7308 | 73.08% |
| CYP2C19 inhibition | - | 0.6979 | 69.79% |
| CYP2D6 inhibition | - | 0.8678 | 86.78% |
| CYP1A2 inhibition | - | 0.7302 | 73.02% |
| CYP2C8 inhibition | + | 0.8136 | 81.36% |
| CYP inhibitory promiscuity | - | 0.8986 | 89.86% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.5700 | 57.00% |
| Carcinogenicity (trinary) | Non-required | 0.5358 | 53.58% |
| Eye corrosion | - | 0.9782 | 97.82% |
| Eye irritation | - | 0.8967 | 89.67% |
| Skin irritation | - | 0.7500 | 75.00% |
| Skin corrosion | - | 0.9137 | 91.37% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7024 | 70.24% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8446 | 84.46% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7031 | 70.31% |
| Acute Oral Toxicity (c) | III | 0.5801 | 58.01% |
| Estrogen receptor binding | + | 0.6686 | 66.86% |
| Androgen receptor binding | + | 0.7607 | 76.07% |
| Thyroid receptor binding | + | 0.6759 | 67.59% |
| Glucocorticoid receptor binding | + | 0.8045 | 80.45% |
| Aromatase binding | + | 0.6822 | 68.22% |
| PPAR gamma | + | 0.8204 | 82.04% |
| Honey bee toxicity | - | 0.6181 | 61.81% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9905 | 99.05% |
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 | 99.10% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.75% | 94.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.50% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.04% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.83% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.13% | 97.36% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.92% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.73% | 95.56% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 91.25% | 95.83% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.80% | 92.94% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.31% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.84% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.66% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.34% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.12% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.80% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.78% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.00% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.62% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.40% | 94.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.71% | 86.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.11% | 97.09% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 84.68% | 85.49% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.31% | 91.19% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.74% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.69% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.54% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.30% | 94.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.04% | 93.18% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.77% | 90.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.35% | 96.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.07% | 91.03% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.37% | 92.97% |
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 | 3037334 |
| LOTUS | LTS0268277 |
| wikiData | Q105105807 |