28-Glucosyl-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[arabinosyl-(1->3)-glucuronide]

Details

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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

Physical and Chemical Properties

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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

Synonyms

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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

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2D Structure of 28-Glucosyl-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[arabinosyl-(1->3)-glucuronide]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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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%

Plants that contains it

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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.
Chenopodium quinoa
Cornulaca monacantha

Cross-Links

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PubChem 131752550
LOTUS LTS0077414
wikiData Q105265088