Rehmannioside C
| Internal ID | 54806a28-36f8-47fe-8b54-7f67fc7a158c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S,7aS)-5-hydroxy-7-methyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O |
| SMILES (Isomeric) | C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O |
| InChI | InChI=1S/C21H34O14/c1-21(35-20-17(30)15(28)13(26)10(6-23)33-20)4-8(24)7-2-3-31-18(11(7)21)34-19-16(29)14(27)12(25)9(5-22)32-19/h2-3,7-20,22-30H,4-6H2,1H3/t7-,8+,9+,10+,11+,12+,13-,14-,15-,16+,17+,18-,19-,20+,21-/m0/s1 |
| InChI Key | MITBZAODGSBUIS-YSCABPIUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H34O14 |
| Molecular Weight | 510.50 g/mol |
| Exact Mass | 510.19485575 g/mol |
| Topological Polar Surface Area (TPSA) | 228.00 Ų |
| XlogP | -3.80 |
| Atomic LogP (AlogP) | -4.75 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 6 |
| 81720-07-2 |
| Rhmannioside C |
| HY-N2400 |
| AKOS040750437 |
| AC-34169 |
| MS-29473 |
| CS-0022602 |
| (2S,3R,4S,5S,6R)-2-[[(1S,4Ar,5R,7S,7aS)-5-hydroxy-7-methyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6593 | 65.93% |
| Caco-2 | - | 0.8788 | 87.88% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.4836 | 48.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8448 | 84.48% |
| OATP1B3 inhibitior | + | 0.9598 | 95.98% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9692 | 96.92% |
| P-glycoprotein inhibitior | - | 0.7736 | 77.36% |
| P-glycoprotein substrate | - | 0.8385 | 83.85% |
| CYP3A4 substrate | + | 0.6055 | 60.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8250 | 82.50% |
| CYP3A4 inhibition | - | 0.9521 | 95.21% |
| CYP2C9 inhibition | - | 0.9406 | 94.06% |
| CYP2C19 inhibition | - | 0.8605 | 86.05% |
| CYP2D6 inhibition | - | 0.9236 | 92.36% |
| CYP1A2 inhibition | - | 0.9117 | 91.17% |
| CYP2C8 inhibition | - | 0.7504 | 75.04% |
| CYP inhibitory promiscuity | - | 0.8906 | 89.06% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5728 | 57.28% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9602 | 96.02% |
| Skin irritation | - | 0.8069 | 80.69% |
| Skin corrosion | - | 0.9521 | 95.21% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6842 | 68.42% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.8677 | 86.77% |
| skin sensitisation | - | 0.8994 | 89.94% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7303 | 73.03% |
| Acute Oral Toxicity (c) | III | 0.4408 | 44.08% |
| Estrogen receptor binding | + | 0.5266 | 52.66% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.5447 | 54.47% |
| Glucocorticoid receptor binding | - | 0.5983 | 59.83% |
| Aromatase binding | + | 0.6572 | 65.72% |
| PPAR gamma | + | 0.5877 | 58.77% |
| Honey bee toxicity | - | 0.6839 | 68.39% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.5792 | 57.92% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.35% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.99% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.29% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 87.19% | 95.83% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.48% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.53% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.26% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.01% | 92.94% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.58% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.39% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.33% | 86.92% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.10% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 125181686 |
| LOTUS | LTS0003754 |
| wikiData | Q105165220 |