28-Glucosyl-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[arabinosyl-(1->3)-glucuronide]
Internal ID | 558549e1-c6bb-44b0-9c44-d1d6d8e78c53 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | 3,5-dihydroxy-6-[[4-(hydroxymethyl)-11-methoxycarbonyl-4,6a,6b,11,14b-pentamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid |
SMILES (Canonical) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C(=O)OC |
SMILES (Isomeric) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C(=O)OC |
InChI | InChI=1S/C48H74O21/c1-43(41(61)63-6)13-15-48(42(62)69-39-32(56)30(54)29(53)24(18-49)65-39)16-14-46(4)21(22(48)17-43)7-8-26-44(2)11-10-27(45(3,20-50)25(44)9-12-47(26,46)5)66-40-34(58)35(33(57)36(68-40)37(59)60)67-38-31(55)28(52)23(51)19-64-38/h7,22-36,38-40,49-58H,8-20H2,1-6H3,(H,59,60) |
InChI Key | TUWSRZTXXLFKKO-UHFFFAOYSA-N |
Popularity | 4 references in papers |
Molecular Formula | C48H74O21 |
Molecular Weight | 987.10 g/mol |
Exact Mass | 986.47225936 g/mol |
Topological Polar Surface Area (TPSA) | 338.00 Ų |
XlogP | 0.20 |
28-Glucosyl-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[arabinosyl-(1->3)-glucuronide] |
3,5-dihydroxy-6-[[4-(hydroxymethyl)-11-methoxycarbonyl-4,6a,6b,11,14b-pentamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid |
3,5-Dihydroxy-6-{[4-(hydroxymethyl)-11-(methoxycarbonyl)-4,6a,6b,11,14b-pentamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid |
![2D Structure of 28-Glucosyl-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[arabinosyl-(1->3)-glucuronide] 2D Structure of 28-Glucosyl-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[arabinosyl-(1->3)-glucuronide]](https://plantaedb.com/storage/docs/compounds/2023/11/28-glucosyl-30-methyl-3b23-dihydroxy-12-oleanene-2830-dioate-3-arabinosyl-1-3-glucuronide.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 | 99.16% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.32% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.44% | 96.09% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.80% | 97.36% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.72% | 83.82% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.09% | 97.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.80% | 95.56% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.35% | 94.33% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.70% | 86.33% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.64% | 95.50% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.92% | 99.17% |
CHEMBL5028 | O14672 | ADAM10 | 84.26% | 97.50% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.79% | 91.07% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.92% | 92.50% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.16% | 93.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.59% | 91.19% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.51% | 89.00% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.63% | 96.90% |
CHEMBL2581 | P07339 | Cathepsin D | 80.25% | 98.95% |
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.
Chenopodium quinoa |
Cornulaca monacantha |
PubChem | 131752550 |
LOTUS | LTS0077414 |
wikiData | Q105265088 |