Methyl 6-[[11-[[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate
Internal ID | da5ed4fd-635d-4990-9f97-061988ef74e6 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | methyl 6-[[11-[[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)COC9C(C(C(C(O9)COC1C(C(CO1)(CO)O)O)O)O)O)C)C)C)C)C(=O)OC)O)O)CO)O)O)O)O)O |
SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)COC9C(C(C(C(O9)COC1C(C(CO1)(CO)O)O)O)O)O)C)C)C)C)C(=O)OC)O)O)CO)O)O)O)O)O |
InChI | InChI=1S/C60H98O28/c1-25-34(65)37(68)43(74)50(82-25)87-45-39(70)35(66)28(19-61)83-51(45)88-46-41(72)40(71)44(48(76)78-8)86-52(46)85-33-12-13-56(4)30(57(33,5)21-62)11-14-59(7)31(56)10-9-26-27-17-54(2,18-32(64)55(27,3)15-16-58(26,59)6)23-80-49-42(73)38(69)36(67)29(84-49)20-79-53-47(75)60(77,22-63)24-81-53/h9,25,27-47,49-53,61-75,77H,10-24H2,1-8H3 |
InChI Key | FDPRPKLNRFNJNL-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C60H98O28 |
Molecular Weight | 1267.40 g/mol |
Exact Mass | 1266.62446247 g/mol |
Topological Polar Surface Area (TPSA) | 442.00 Ų |
XlogP | -2.10 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.22% | 91.11% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 96.51% | 97.36% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.34% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.44% | 97.09% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 90.96% | 94.33% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.13% | 94.45% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 89.49% | 95.93% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.31% | 95.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.93% | 89.00% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.69% | 91.07% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.59% | 96.09% |
CHEMBL3085 | P43003 | Excitatory amino acid transporter 1 | 87.95% | 94.67% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.91% | 86.33% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.85% | 100.00% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.82% | 96.61% |
CHEMBL5028 | O14672 | ADAM10 | 85.52% | 97.50% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.11% | 96.90% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.92% | 96.38% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.77% | 94.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.68% | 99.23% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.50% | 90.17% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.42% | 95.89% |
CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 82.61% | 90.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.47% | 99.17% |
CHEMBL1871 | P10275 | Androgen Receptor | 82.27% | 96.43% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.03% | 95.89% |
CHEMBL3401 | O75469 | Pregnane X receptor | 81.24% | 94.73% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.50% | 92.50% |
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.
Robinia pseudoacacia |
PubChem | 85085151 |
LOTUS | LTS0141615 |
wikiData | Q104993692 |