1-[(3S,3aR,4S,5aR,5bR,7aR,9S,11aS,11bS,13R,13aR,13bS)-9-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2R,3S,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]ethanone
Internal ID | 397ae0b0-37e7-4b44-a768-9e48bf2d7050 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | 1-[(3S,3aR,4S,5aR,5bR,7aR,9S,11aS,11bS,13R,13aR,13bS)-9-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2R,3S,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]ethanone |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(COC(C2O)OC3CCC4(C(C3(C)C)CCC5(C4CC(C6C5(CC(C7C6(CCC7(C)C(=O)C)C)O)C)O)C)C)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](CO[C@@H]([C@H]2O)O[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)C(=O)C)C)O)C)O)C)C)O)O)O)O |
InChI | InChI=1S/C41H68O12/c1-19-27(46)28(47)29(48)35(51-19)53-31-23(45)18-50-34(30(31)49)52-26-11-12-38(6)24(36(26,3)4)10-13-40(8)25(38)16-21(43)33-39(7)15-14-37(5,20(2)42)32(39)22(44)17-41(33,40)9/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 | MANGRJWRZAVDAV-XSSMYHRRSA-N |
Popularity | 0 references in papers |
Molecular Formula | C41H68O12 |
Molecular Weight | 753.00 g/mol |
Exact Mass | 752.47107760 g/mol |
Topological Polar Surface Area (TPSA) | 196.00 Ų |
XlogP | 2.90 |
There are no found synonyms. |
![2D Structure of 1-[(3S,3aR,4S,5aR,5bR,7aR,9S,11aS,11bS,13R,13aR,13bS)-9-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2R,3S,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]ethanone 2D Structure of 1-[(3S,3aR,4S,5aR,5bR,7aR,9S,11aS,11bS,13R,13aR,13bS)-9-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2R,3S,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]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/57018320-8810-11ee-b667-cf0b2ee37b3b.jpg)
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.00% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.86% | 96.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.81% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.73% | 86.33% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.64% | 82.69% |
CHEMBL204 | P00734 | Thrombin | 86.68% | 96.01% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.43% | 97.25% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.28% | 100.00% |
CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.12% | 95.71% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.37% | 97.09% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.11% | 92.94% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.72% | 97.14% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.69% | 97.36% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.49% | 92.50% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.03% | 91.19% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.92% | 94.33% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.82% | 91.24% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.74% | 94.45% |
CHEMBL5028 | O14672 | ADAM10 | 80.61% | 97.50% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.50% | 95.38% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.15% | 91.07% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.06% | 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 | 162901371 |
LOTUS | LTS0274661 |
wikiData | Q105160435 |