10-[6-[[4,5-Dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one
| Internal ID | b653f4a1-00f6-470b-be8e-058aceb23d6f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 10-[6-[[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one |
| SMILES (Canonical) | CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C26CC1OC6=O)O)C)C)(C)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)OC9C(C(C(CO9)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C |
| SMILES (Isomeric) | CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C26CC1OC6=O)O)C)C)(C)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)OC9C(C(C(CO9)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C |
| InChI | InChI=1S/C52H82O22/c1-47(2)14-22-21-8-9-28-49(5)12-11-30(48(3,4)27(49)10-13-50(28,6)51(21,7)15-29(56)52(22)16-31(47)72-46(52)65)71-45-41(74-43-39(64)36(61)34(59)25(17-53)69-43)37(62)35(60)26(70-45)20-68-44-40(33(58)24(55)19-67-44)73-42-38(63)32(57)23(54)18-66-42/h8,22-45,53-64H,9-20H2,1-7H3 |
| InChI Key | PBFBKJDZKGGOJI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H82O22 |
| Molecular Weight | 1059.20 g/mol |
| Exact Mass | 1058.52977424 g/mol |
| Topological Polar Surface Area (TPSA) | 343.00 Ų |
| XlogP | -1.00 |
| There are no found synonyms. |
![2D Structure of 10-[6-[[4,5-Dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one](https://plantaedb.com/storage/docs/compounds/2023/11/f18f0cf0-86e3-11ee-8c9b-b9293a6c4a25.jpg "2D Structure of 10-[6-[[4,5-Dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one")
| 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 | 97.03% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.37% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.12% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.41% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.52% | 96.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.03% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.61% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.27% | 94.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.17% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.06% | 100.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.77% | 97.36% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.36% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.88% | 96.21% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.35% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.95% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.59% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.40% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.99% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.98% | 86.92% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.89% | 97.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.02% | 96.61% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.94% | 95.71% |
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.
| Albizia lebbeck |
| Albizia myriophylla |
| PubChem | 73805597 |
| LOTUS | LTS0025258 |
| wikiData | Q105205133 |