10-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-2-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
Internal ID | ad85bbff-64c6-4f1d-b95b-0d488241de32 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | 10-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-2-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde |
SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)CCC89C3(CC(=O)C1(C8CC(CC1)(C)C=O)CO9)C)C)C |
SMILES (Isomeric) | CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)CCC89C3(CC(=O)C1(C8CC(CC1)(C)C=O)CO9)C)C)C |
InChI | InChI=1S/C52H82O22/c1-46(2)27-7-11-49(5)28(8-12-52-29-15-47(3,21-55)13-14-51(29,22-68-52)30(57)16-50(49,52)6)48(27,4)10-9-31(46)72-44-40(74-43-39(65)36(62)33(59)24(17-53)69-43)35(61)26(20-67-44)71-45-41(37(63)34(60)25(18-54)70-45)73-42-38(64)32(58)23(56)19-66-42/h21,23-29,31-45,53-54,56,58-65H,7-20,22H2,1-6H3 |
InChI Key | APGPCWXRMQAUIG-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) | 340.00 Ų |
XlogP | -1.40 |
There are no found synonyms. |
![2D Structure of 10-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-2-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde 2D Structure of 10-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-2-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/50720f70-8651-11ee-9734-199fcefbbc0c.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 | 97.96% | 91.11% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.89% | 94.75% |
CHEMBL2581 | P07339 | Cathepsin D | 92.11% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.01% | 96.09% |
CHEMBL3524 | P56524 | Histone deacetylase 4 | 90.81% | 92.97% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.47% | 95.56% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.06% | 99.23% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.57% | 90.17% |
CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.48% | 83.57% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.66% | 95.83% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.48% | 97.33% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.25% | 100.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.06% | 86.33% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.97% | 97.09% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.91% | 94.00% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.06% | 96.61% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.25% | 91.07% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.17% | 92.62% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.26% | 92.94% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.15% | 89.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.75% | 97.14% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.59% | 95.38% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.52% | 82.69% |
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.
Androsace umbellata |
PubChem | 163033974 |
LOTUS | LTS0107376 |
wikiData | Q104916262 |