[6-[[6,16-Dihydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
Internal ID | d41b62eb-b9da-44db-acbb-4630f799553a |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | [6-[[6,16-dihydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate |
SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(C(O6)COC(=O)C)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O |
SMILES (Isomeric) | CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(C(O6)COC(=O)C)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O |
InChI | InChI=1S/C53H86O25/c1-20(18-70-47-42(65)40(63)36(59)30(16-54)72-47)9-12-53(68)21(2)34-29(78-53)15-28-26-8-7-24-13-25(57)14-33(52(24,6)27(26)10-11-51(28,34)5)75-50-46(77-48-43(66)39(62)35(58)22(3)71-48)45(38(61)32(74-50)19-69-23(4)56)76-49-44(67)41(64)37(60)31(17-55)73-49/h7,20-22,25-50,54-55,57-68H,8-19H2,1-6H3 |
InChI Key | DYNSZGBKPJAKJQ-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C53H86O25 |
Molecular Weight | 1123.20 g/mol |
Exact Mass | 1122.54581822 g/mol |
Topological Polar Surface Area (TPSA) | 393.00 Ų |
XlogP | -2.20 |
There are no found synonyms. |
![2D Structure of [6-[[6,16-Dihydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate 2D Structure of [6-[[6,16-Dihydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/80108f70-8247-11ee-a41f-116f0659fad9.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 | 99.01% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.89% | 91.11% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 96.55% | 95.93% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.37% | 89.00% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.98% | 96.61% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.94% | 97.09% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.60% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.21% | 100.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.98% | 86.33% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.13% | 93.56% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.00% | 94.45% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.48% | 92.50% |
CHEMBL2581 | P07339 | Cathepsin D | 90.06% | 98.95% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.05% | 97.25% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.17% | 90.17% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.16% | 93.04% |
CHEMBL3401 | O75469 | Pregnane X receptor | 86.06% | 94.73% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.50% | 99.17% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.37% | 100.00% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.37% | 96.00% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.88% | 92.86% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.12% | 94.00% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.19% | 89.50% |
CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.65% | 98.46% |
CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.25% | 92.78% |
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.
Helleborus viridis |
PubChem | 162994448 |
LOTUS | LTS0141746 |
wikiData | Q104991461 |