10-[3-(3,4-Dihydroxy-5-oxooxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Internal ID | 8058d50f-dd5e-4627-9a08-5bf585a0be17 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | 10-[3-(3,4-dihydroxy-5-oxooxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
SMILES (Canonical) | CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C(=O)O)C)C)(C)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(=O)CO7)O)O)C)C |
SMILES (Isomeric) | CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C(=O)O)C)C)(C)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(=O)CO7)O)O)C)C |
InChI | InChI=1S/C41H64O13/c1-36(2)16-21-20-8-9-25-38(5)12-11-27(53-34-32(30(47)29(46)23(18-42)52-34)54-33-31(48)28(45)22(43)19-51-33)37(3,4)24(38)10-13-40(25,7)39(20,6)14-15-41(21,35(49)50)17-26(36)44/h8,21,23-34,42,44-48H,9-19H2,1-7H3,(H,49,50) |
InChI Key | OQFQTSZKLZDAOM-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C41H64O13 |
Molecular Weight | 764.90 g/mol |
Exact Mass | 764.43469209 g/mol |
Topological Polar Surface Area (TPSA) | 213.00 Ų |
XlogP | 3.50 |
There are no found synonyms. |
![2D Structure of 10-[3-(3,4-Dihydroxy-5-oxooxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 2D Structure of 10-[3-(3,4-Dihydroxy-5-oxooxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c8c402d0-873e-11ee-a427-fda4fc1a0069.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 | 95.70% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.89% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.09% | 97.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.08% | 94.45% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.24% | 95.56% |
CHEMBL2581 | P07339 | Cathepsin D | 89.18% | 98.95% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.76% | 92.50% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.43% | 100.00% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.63% | 97.36% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.46% | 99.17% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.84% | 96.77% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.81% | 96.21% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.69% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.35% | 86.33% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.46% | 94.33% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.67% | 99.23% |
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.
Astragalus corniculatus |
Euphorbia abyssinica |
Euphorbia nivulia |
Euphorbia trigona |
Stemona parviflora |
PubChem | 163023810 |
LOTUS | LTS0046889 |
wikiData | Q105227676 |