[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[4-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate
Internal ID | f5e79cf8-2549-48f4-8a64-ce6497bf65bf |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[4-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(COC(C2O)OC3CCC4(C5CCC6C7CC(CCC7(CCC6(C5(CCC4C3(C)C)C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)(C)C)C)O)O)OC9C(C(C(CO9)O)O)O)O |
SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(COC(C2O)OC3CCC4(C5CCC6C7CC(CCC7(CCC6(C5(CCC4C3(C)C)C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)(C)C)C)O)O)OC9C(C(C(CO9)O)O)O)O |
InChI | InChI=1S/C52H86O20/c1-23-32(56)41(71-42-36(60)33(57)26(54)21-65-42)39(63)45(67-23)70-40-27(55)22-66-43(38(40)62)69-31-12-13-49(6)29(48(31,4)5)11-14-51(8)30(49)10-9-24-25-19-47(2,3)15-17-52(25,18-16-50(24,51)7)46(64)72-44-37(61)35(59)34(58)28(20-53)68-44/h23-45,53-63H,9-22H2,1-8H3 |
InChI Key | DYQGHLDUOOBQAX-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C52H86O20 |
Molecular Weight | 1031.20 g/mol |
Exact Mass | 1030.57124513 g/mol |
Topological Polar Surface Area (TPSA) | 313.00 Ų |
XlogP | 2.50 |
There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[4-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate 2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[4-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/a9d8d410-8643-11ee-be55-0303f84135b2.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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.32% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.75% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.73% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.16% | 86.33% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.62% | 94.45% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.46% | 91.24% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 89.60% | 95.93% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.85% | 92.94% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.68% | 96.61% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.63% | 97.36% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.89% | 89.00% |
CHEMBL2581 | P07339 | Cathepsin D | 85.15% | 98.95% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.96% | 95.50% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 84.61% | 97.86% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.55% | 96.77% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.14% | 95.17% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.70% | 92.88% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.03% | 95.89% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.88% | 86.92% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.76% | 99.17% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.74% | 100.00% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.35% | 94.33% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.31% | 92.50% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.67% | 95.36% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.61% | 95.83% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.43% | 100.00% |
CHEMBL233 | P35372 | Mu opioid receptor | 80.11% | 97.93% |
CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.06% | 97.53% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.04% | 95.56% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.01% | 94.00% |
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.
Cephalaria scoparia |
PubChem | 162938977 |
LOTUS | LTS0064888 |
wikiData | Q104991514 |