[(3R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13R,13aR,13bR)-9-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-3-yl] acetate
Internal ID | 2460d1b6-5278-4388-a1be-fe8d02f69041 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | [(3R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13R,13aR,13bR)-9-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-3-yl] acetate |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC(C6C5(CC(C7C6(CCC7(C)OC(=O)C)C)O)C)O)C)C)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](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4C[C@H]([C@H]6[C@]5(C[C@@H]([C@H]7[C@@]6(CC[C@@]7(C)OC(=O)C)C)O)C)O)C)C)O)O)O)O)O |
InChI | InChI=1S/C41H68O13/c1-19-27(46)29(48)30(49)34(51-19)53-31-28(47)23(45)18-50-35(31)52-26-11-12-37(5)24(36(26,3)4)10-13-39(7)25(37)16-21(43)32-38(6)14-15-41(9,54-20(2)42)33(38)22(44)17-40(32,39)8/h19,21-35,43-49H,10-18H2,1-9H3/t19-,21+,22-,23+,24-,25+,26-,27-,28-,29+,30+,31+,32+,33-,34-,35-,37-,38+,39+,40+,41+/m0/s1 |
InChI Key | AVPSRLHBOLOBQL-NWIOADPMSA-N |
Popularity | 0 references in papers |
Molecular Formula | C41H68O13 |
Molecular Weight | 769.00 g/mol |
Exact Mass | 768.46599222 g/mol |
Topological Polar Surface Area (TPSA) | 205.00 Ų |
XlogP | 2.80 |
There are no found synonyms. |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
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 | 95.76% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.77% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.28% | 97.25% |
CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 91.36% | 95.71% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.25% | 96.77% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.11% | 89.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.93% | 100.00% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.60% | 82.69% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.59% | 97.36% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.99% | 96.38% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.80% | 92.94% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.25% | 94.33% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.66% | 97.09% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.66% | 91.07% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.01% | 94.45% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.82% | 91.24% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.76% | 86.33% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 83.33% | 95.93% |
CHEMBL5028 | O14672 | ADAM10 | 83.20% | 97.50% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.49% | 97.14% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.15% | 95.89% |
CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 82.06% | 91.83% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.83% | 91.19% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.82% | 100.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.03% | 95.50% |
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.
To see more specific details click the taxa you are interested in.
Glinus oppositifolius |
PubChem | 163088542 |
LOTUS | LTS0084671 |
wikiData | Q104919708 |