Rehmaglutoside C
| Internal ID | 78640743-cb35-4fa0-a8cb-b3be7900add8 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 3,5-dimethoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzoate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=C(C=C(C=C2OC)C(=O)OC3CC(C4C3C=COC4OC5C(C(C(C(O5)CO)O)O)O)(C)O)OC)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2OC)C(=O)O[C@@H]3C[C@]([C@@H]4[C@H]3C=CO[C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)O)OC)O)O)O |
| InChI | InChI=1S/C30H42O17/c1-11-19(32)21(34)23(36)28(43-11)46-25-14(40-3)7-12(8-15(25)41-4)26(38)44-16-9-30(2,39)18-13(16)5-6-42-27(18)47-29-24(37)22(35)20(33)17(10-31)45-29/h5-8,11,13,16-24,27-29,31-37,39H,9-10H2,1-4H3/t11-,13-,16+,17+,18+,19-,20+,21+,22-,23+,24+,27-,28-,29-,30-/m0/s1 |
| InChI Key | KCPUTZOAXAJLIB-WJTAVRCFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H42O17 |
| Molecular Weight | 674.60 g/mol |
| Exact Mass | 674.24219987 g/mol |
| Topological Polar Surface Area (TPSA) | 253.00 Ų |
| XlogP | -1.70 |
| Atomic LogP (AlogP) | -2.49 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 9 |
| CHEMBL2177298 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7612 | 76.12% |
| Caco-2 | - | 0.8796 | 87.96% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.4897 | 48.97% |
| OATP2B1 inhibitior | - | 0.8614 | 86.14% |
| OATP1B1 inhibitior | + | 0.8200 | 82.00% |
| OATP1B3 inhibitior | + | 0.9403 | 94.03% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5713 | 57.13% |
| P-glycoprotein inhibitior | + | 0.5960 | 59.60% |
| P-glycoprotein substrate | + | 0.5131 | 51.31% |
| CYP3A4 substrate | + | 0.6980 | 69.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8503 | 85.03% |
| CYP3A4 inhibition | - | 0.8502 | 85.02% |
| CYP2C9 inhibition | - | 0.9319 | 93.19% |
| CYP2C19 inhibition | - | 0.9028 | 90.28% |
| CYP2D6 inhibition | - | 0.8829 | 88.29% |
| CYP1A2 inhibition | - | 0.7952 | 79.52% |
| CYP2C8 inhibition | + | 0.6547 | 65.47% |
| CYP inhibitory promiscuity | - | 0.8488 | 84.88% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5829 | 58.29% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9248 | 92.48% |
| Skin irritation | - | 0.7680 | 76.80% |
| Skin corrosion | - | 0.9429 | 94.29% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7329 | 73.29% |
| Micronuclear | - | 0.5426 | 54.26% |
| Hepatotoxicity | - | 0.7473 | 74.73% |
| skin sensitisation | - | 0.8492 | 84.92% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.9021 | 90.21% |
| Acute Oral Toxicity (c) | III | 0.5229 | 52.29% |
| Estrogen receptor binding | + | 0.7670 | 76.70% |
| Androgen receptor binding | - | 0.4948 | 49.48% |
| Thyroid receptor binding | + | 0.5284 | 52.84% |
| Glucocorticoid receptor binding | + | 0.6716 | 67.16% |
| Aromatase binding | + | 0.5624 | 56.24% |
| PPAR gamma | + | 0.7169 | 71.69% |
| Honey bee toxicity | - | 0.7265 | 72.65% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6436 | 64.36% |
| Fish aquatic toxicity | + | 0.8178 | 81.78% |
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 | 98.41% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.39% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.53% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.40% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.36% | 92.94% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.86% | 96.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.13% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.21% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.81% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.83% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.65% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.06% | 96.95% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 84.88% | 92.98% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.33% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.82% | 91.07% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.73% | 90.17% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.47% | 95.83% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.12% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.50% | 86.92% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.09% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.43% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.28% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71451794 |
| LOTUS | LTS0205422 |
| wikiData | Q105138885 |