Rha(a1-3)[Glc(b1-6)][coumaroyl(3-OH)(-4)]b-Glc
| Internal ID | 1b2fe6d8-c90e-41d6-84aa-b3b1a88262ea |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [(2R,3R,4R,5R,6R)-5,6-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C27H38O18/c1-9-16(32)18(34)21(37)27(41-9)45-24-22(38)25(39)42-14(8-40-26-20(36)19(35)17(33)13(7-28)43-26)23(24)44-15(31)5-3-10-2-4-11(29)12(30)6-10/h2-6,9,13-14,16-30,32-39H,7-8H2,1H3/b5-3+/t9-,13+,14+,16-,17+,18+,19-,20+,21+,22+,23+,24+,25+,26+,27-/m0/s1 |
| InChI Key | WHPIDVGBRVSPFI-STMKTPOJSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C27H38O18 |
| Molecular Weight | 650.60 g/mol |
| Exact Mass | 650.20581436 g/mol |
| Topological Polar Surface Area (TPSA) | 295.00 Ų |
| XlogP | -3.90 |
| Atomic LogP (AlogP) | -4.87 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of Rha(a1-3)[Glc(b1-6)][coumaroyl(3-OH)(-4)]b-Glc](https://plantaedb.com/storage/docs/compounds/2023/11/rhaa1-3glcb1-6coumaroyl3-oh-4b-glc.jpg "2D Structure of Rha(a1-3)[Glc(b1-6)][coumaroyl(3-OH)(-4)]b-Glc")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7276 | 72.76% |
| Caco-2 | - | 0.9112 | 91.12% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.9143 | 91.43% |
| Subcellular localzation | Mitochondria | 0.6785 | 67.85% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.8679 | 86.79% |
| OATP1B3 inhibitior | + | 0.9722 | 97.22% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6104 | 61.04% |
| P-glycoprotein inhibitior | - | 0.6835 | 68.35% |
| P-glycoprotein substrate | - | 0.7197 | 71.97% |
| CYP3A4 substrate | + | 0.6228 | 62.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8697 | 86.97% |
| CYP3A4 inhibition | - | 0.9183 | 91.83% |
| CYP2C9 inhibition | - | 0.9027 | 90.27% |
| CYP2C19 inhibition | - | 0.9103 | 91.03% |
| CYP2D6 inhibition | - | 0.9266 | 92.66% |
| CYP1A2 inhibition | - | 0.9245 | 92.45% |
| CYP2C8 inhibition | + | 0.5958 | 59.58% |
| CYP inhibitory promiscuity | - | 0.6423 | 64.23% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6850 | 68.50% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9239 | 92.39% |
| Skin irritation | - | 0.8369 | 83.69% |
| Skin corrosion | - | 0.9579 | 95.79% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6752 | 67.52% |
| Micronuclear | - | 0.5667 | 56.67% |
| Hepatotoxicity | - | 0.9198 | 91.98% |
| skin sensitisation | - | 0.8097 | 80.97% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.9260 | 92.60% |
| Acute Oral Toxicity (c) | III | 0.7235 | 72.35% |
| Estrogen receptor binding | + | 0.7998 | 79.98% |
| Androgen receptor binding | - | 0.6791 | 67.91% |
| Thyroid receptor binding | + | 0.5972 | 59.72% |
| Glucocorticoid receptor binding | - | 0.4946 | 49.46% |
| Aromatase binding | + | 0.5330 | 53.30% |
| PPAR gamma | + | 0.6759 | 67.59% |
| Honey bee toxicity | - | 0.7487 | 74.87% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5145 | 51.45% |
| Fish aquatic toxicity | + | 0.7531 | 75.31% |
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 | 99.82% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.53% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.21% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.61% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.51% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.73% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.50% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.27% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 89.78% | 90.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.15% | 95.93% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.30% | 97.36% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.11% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.09% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.57% | 90.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.67% | 86.92% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.71% | 94.80% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 80.47% | 80.78% |
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 | 163186860 |
| LOTUS | LTS0258104 |
| wikiData | Q105305697 |