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

Details

• 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

• 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

• 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

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

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

• Chenopodium quinoa
• Cornulaca monacantha

Cross-Links

• PubChem: 131752550
• LOTUS: LTS0077414
• wikiData: Q105265088