[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9,12-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
Internal ID | ced6a582-980d-4428-84c8-474d980b5dc7 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9,12-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CC(C7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)O)C)O)C(=C)C)O)O)O)CO)O)O)O |
SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CC(C7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)O)C)O)C(=C)C)O)O)O)CO)O)O)O |
InChI | InChI=1S/C48H78O18/c1-20(2)22-9-14-48(16-15-46(7)23(29(22)48)17-24(50)39-45(6)12-11-28(51)44(4,5)27(45)10-13-47(39,46)8)43(60)66-42-36(58)33(55)31(53)26(64-42)19-61-40-37(59)34(56)38(25(18-49)63-40)65-41-35(57)32(54)30(52)21(3)62-41/h21-42,49-59H,1,9-19H2,2-8H3 |
InChI Key | PRIVMLKLQLQDPB-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C48H78O18 |
Molecular Weight | 943.10 g/mol |
Exact Mass | 942.51881563 g/mol |
Topological Polar Surface Area (TPSA) | 295.00 Ų |
XlogP | 1.30 |
There are no found synonyms. |
![2D Structure of [6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9,12-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate 2D Structure of [6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9,12-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/3448cf80-84ae-11ee-9bfd-b536f1ce8357.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 | 98.78% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.39% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.74% | 97.25% |
CHEMBL233 | P35372 | Mu opioid receptor | 94.74% | 97.93% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.66% | 97.09% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 94.20% | 95.93% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.83% | 86.33% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.83% | 97.36% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.61% | 95.50% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.25% | 96.61% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.20% | 89.05% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.82% | 96.77% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.21% | 100.00% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.50% | 96.38% |
CHEMBL2581 | P07339 | Cathepsin D | 87.23% | 98.95% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.18% | 89.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.16% | 92.50% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.66% | 95.89% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.47% | 91.24% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 86.45% | 97.79% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.25% | 97.33% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.92% | 91.19% |
CHEMBL1871 | P10275 | Androgen Receptor | 84.94% | 96.43% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.56% | 94.33% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.13% | 92.94% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.05% | 95.83% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.38% | 94.45% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.78% | 92.86% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.95% | 82.50% |
CHEMBL5028 | O14672 | ADAM10 | 81.81% | 97.50% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.78% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.95% | 95.89% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.68% | 100.00% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 80.34% | 97.86% |
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.
Eleutherococcus nodiflorus |
PubChem | 75254687 |
LOTUS | LTS0170755 |
wikiData | Q105213737 |