Methyl Ester Pandaroside F
| Internal ID | 1e046cf3-5ce7-48e5-a077-768c45321233 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroid glucuronide conjugates |
| IUPAC Name | methyl (2S,3S,4S,5R,6R)-6-[[(3S,5S,10S,13S,14R)-17-[(2R,5R)-5,6-dimethyl-4-oxoheptan-2-yl]-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate |
| SMILES (Canonical) | CC(C)C(C)C(=O)CC(C)C1=C(C(=O)C2C1(CCC3=C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)OC)O)OC6C(C(C(CO6)O)O)O)O)C)C)O |
| SMILES (Isomeric) | C[C@H](CC(=O)[C@H](C)C(C)C)C1=C(C(=O)[C@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)OC)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)C)C)O |
| InChI | InChI=1S/C40H60O14/c1-17(2)19(4)24(41)14-18(3)26-29(44)30(45)27-22-9-8-20-15-21(10-12-39(20,5)23(22)11-13-40(26,27)6)52-38-33(48)34(32(47)35(54-38)36(49)50-7)53-37-31(46)28(43)25(42)16-51-37/h17-21,25,27-28,31-35,37-38,42-44,46-48H,8-16H2,1-7H3/t18-,19-,20+,21+,25-,27+,28+,31-,32+,33-,34+,35+,37+,38-,39+,40-/m1/s1 |
| InChI Key | IKUOCKBIBSPZEC-JHBFVCEBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H60O14 |
| Molecular Weight | 764.90 g/mol |
| Exact Mass | 764.39830658 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.41 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 10 |
| methyl (2S,3S,4S,5R,6R)-6-(((3S,5S,10S,13S,14R)-17-((2R,5R)-5,6-dimethyl-4-oxoheptan-2-yl)-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,11,12,14-decahydrocyclopenta(a)phenanthren-3-yl)oxy)-3,5-dihydroxy-4-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylate |
| methyl (2S,3S,4S,5R,6R)-6-[[(3S,5S,10S,13S,14R)-17-[(2R,5R)-5,6-dimethyl-4-oxoheptan-2-yl]-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate |
| RefChem:157861 |
| CHEMBL1214460 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8847 | 88.47% |
| Caco-2 | - | 0.8717 | 87.17% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8535 | 85.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8293 | 82.93% |
| OATP1B3 inhibitior | + | 0.8929 | 89.29% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7032 | 70.32% |
| BSEP inhibitior | + | 0.7848 | 78.48% |
| P-glycoprotein inhibitior | + | 0.7411 | 74.11% |
| P-glycoprotein substrate | + | 0.6458 | 64.58% |
| CYP3A4 substrate | + | 0.7351 | 73.51% |
| CYP2C9 substrate | - | 0.7915 | 79.15% |
| CYP2D6 substrate | - | 0.8944 | 89.44% |
| CYP3A4 inhibition | - | 0.8639 | 86.39% |
| CYP2C9 inhibition | - | 0.8280 | 82.80% |
| CYP2C19 inhibition | - | 0.9251 | 92.51% |
| CYP2D6 inhibition | - | 0.9454 | 94.54% |
| CYP1A2 inhibition | - | 0.9162 | 91.62% |
| CYP2C8 inhibition | + | 0.6494 | 64.94% |
| CYP inhibitory promiscuity | - | 0.9501 | 95.01% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5919 | 59.19% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9133 | 91.33% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6854 | 68.54% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5149 | 51.49% |
| skin sensitisation | - | 0.9010 | 90.10% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5645 | 56.45% |
| Acute Oral Toxicity (c) | III | 0.4462 | 44.62% |
| Estrogen receptor binding | + | 0.8392 | 83.92% |
| Androgen receptor binding | + | 0.7173 | 71.73% |
| Thyroid receptor binding | - | 0.5897 | 58.97% |
| Glucocorticoid receptor binding | + | 0.7209 | 72.09% |
| Aromatase binding | + | 0.6939 | 69.39% |
| PPAR gamma | + | 0.7415 | 74.15% |
| Honey bee toxicity | - | 0.6923 | 69.23% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9691 | 96.91% |
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 | 99.58% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.97% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.63% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.21% | 96.09% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 94.37% | 95.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.69% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.57% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 93.22% | 94.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.20% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.31% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.66% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.57% | 91.19% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.78% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.64% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.50% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.09% | 85.14% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 86.82% | 92.78% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.73% | 96.43% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.24% | 95.71% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.69% | 91.24% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.41% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.03% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.97% | 91.07% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.83% | 93.03% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.12% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.09% | 99.23% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.68% | 96.90% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.42% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.91% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.05% | 92.62% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.84% | 97.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.59% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.40% | 96.47% |
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 | 46918926 |
| LOTUS | LTS0261279 |
| wikiData | Q105114951 |