[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3-acetyloxy-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Internal ID | 47b2ad98-d7a1-4247-a5a2-cd03a517cf9a |
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-[3-acetyloxy-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
SMILES (Canonical) | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC(=O)C)C)C)C2C1(C)O)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O |
SMILES (Isomeric) | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC(=O)C)C)C)C2C1(C)O)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O |
InChI | InChI=1S/C49H78O19/c1-22-11-16-49(43(60)68-41-36(59)34(57)32(55)27(20-51)65-41)18-17-46(6)24(39(49)48(22,8)61)9-10-29-45(5)14-13-30(44(3,4)28(45)12-15-47(29,46)7)66-42-38(63-23(2)52)37(25(53)21-62-42)67-40-35(58)33(56)31(54)26(19-50)64-40/h9,22,25-42,50-51,53-59,61H,10-21H2,1-8H3 |
InChI Key | ZUOJPGVEQWNHCO-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C49H78O19 |
Molecular Weight | 971.10 g/mol |
Exact Mass | 970.51373025 g/mol |
Topological Polar Surface Area (TPSA) | 301.00 Ų |
XlogP | 1.60 |
There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3-acetyloxy-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3-acetyloxy-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/bf9670f0-8589-11ee-9d6d-ddcc851c906c.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 | 97.64% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.32% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 96.45% | 98.95% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 93.22% | 95.93% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.89% | 97.25% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.81% | 96.77% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.69% | 95.56% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.11% | 95.17% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.20% | 92.50% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.14% | 82.69% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.79% | 97.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.41% | 94.45% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.28% | 100.00% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.81% | 97.36% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.32% | 86.33% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.11% | 89.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.70% | 94.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.59% | 95.89% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.63% | 94.33% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.38% | 91.24% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.19% | 95.89% |
CHEMBL5028 | O14672 | ADAM10 | 80.04% | 97.50% |
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.
Ilex buxifolia |
PubChem | 72951549 |
LOTUS | LTS0171156 |
wikiData | Q105383918 |