Clethroidoside H
| Internal ID | 3fa989cf-4496-4733-9e14-e5042997205f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(1R,2R,3S,4aS,6aR,6bS,8aR,10R,11R,12aS,14bR)-10,11-dihydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H68O14/c1-19-20(18-53-36-33(50)31(48)29(46)24(16-43)55-36)23(54-37-34(51)32(49)30(47)25(17-44)56-37)15-39(4)12-13-41(6)21(28(19)39)8-9-27-40(5)14-22(45)35(52)38(2,3)26(40)10-11-42(27,41)7/h8-9,19-20,22-26,28-37,43-52H,10-18H2,1-7H3/t19-,20-,22+,23-,24+,25+,26-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37+,39-,40-,41+,42+/m0/s1 |
| InChI Key | JOEPYBMXSPYIEP-ZBIJTGLSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C42H68O14 |
| Molecular Weight | 797.00 g/mol |
| Exact Mass | 796.46090684 g/mol |
| Topological Polar Surface Area (TPSA) | 239.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 0.51 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 7 |
| CHEBI:69608 |
| RefChem:918819 |
| (2R,3R,4S,5S,6R)-2-(((1R,2R,3S,4aS,6aR,6bS,8aR,10R,11R,12aS,14bR)-10,11-dihydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-2-yl)methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol |
| DTXSID001132993 |
| 1335200-71-9 |
| Q27137951 |
| 1,30-di-O-beta-D-glucopyranosyl-2alpha,3beta,21beta,30-tetraahydroxyurs-9(11),12-diene |
| (2alpha,3beta,21beta)-21-(beta-D-glucopyranosyloxy)-2,3-dihydroxyursa-9(11),12-dien-30-yl beta-D-glucopyranoside |
| I(2)-D-Glucopyranoside, (2I+/-,3I(2),21I(2))-2,3-dihydroxyursa-9(11),12-diene-21,30-diyl bis- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7084 | 70.84% |
| Caco-2 | - | 0.8698 | 86.98% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.7876 | 78.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8368 | 83.68% |
| OATP1B3 inhibitior | - | 0.4367 | 43.67% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.5526 | 55.26% |
| P-glycoprotein inhibitior | + | 0.7329 | 73.29% |
| P-glycoprotein substrate | - | 0.5765 | 57.65% |
| CYP3A4 substrate | + | 0.7093 | 70.93% |
| CYP2C9 substrate | - | 0.8140 | 81.40% |
| CYP2D6 substrate | - | 0.8390 | 83.90% |
| CYP3A4 inhibition | - | 0.9345 | 93.45% |
| CYP2C9 inhibition | - | 0.8819 | 88.19% |
| CYP2C19 inhibition | - | 0.8988 | 89.88% |
| CYP2D6 inhibition | - | 0.9401 | 94.01% |
| CYP1A2 inhibition | - | 0.8923 | 89.23% |
| CYP2C8 inhibition | + | 0.6174 | 61.74% |
| CYP inhibitory promiscuity | - | 0.9600 | 96.00% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6252 | 62.52% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9115 | 91.15% |
| Skin irritation | - | 0.6425 | 64.25% |
| Skin corrosion | - | 0.9480 | 94.80% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7827 | 78.27% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.7342 | 73.42% |
| skin sensitisation | - | 0.8896 | 88.96% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7534 | 75.34% |
| Acute Oral Toxicity (c) | III | 0.7434 | 74.34% |
| Estrogen receptor binding | + | 0.6884 | 68.84% |
| Androgen receptor binding | + | 0.7554 | 75.54% |
| Thyroid receptor binding | - | 0.5368 | 53.68% |
| Glucocorticoid receptor binding | + | 0.5867 | 58.67% |
| Aromatase binding | + | 0.6365 | 63.65% |
| PPAR gamma | + | 0.7290 | 72.90% |
| Honey bee toxicity | - | 0.6651 | 66.51% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9174 | 91.74% |
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 | 98.79% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.91% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.88% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.25% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.84% | 90.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.53% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.66% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.03% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.30% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.57% | 100.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.00% | 97.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.55% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.87% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.83% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.44% | 98.95% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.18% | 95.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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