Betavulgaroside X

Details

• Internal ID: 29113eac-7a2c-4455-bad8-f0526958e407
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: 6-[[4,4,6a,6b,14b-pentamethyl-11-methylidene-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]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)OC5C(C(C(CO5)O)O)O)O)C)CC=C6C3(CCC7(C6CC(=C)CC7)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C
• SMILES (Isomeric): CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)OC5C(C(C(CO5)O)O)O)O)C)CC=C6C3(CCC7(C6CC(=C)CC7)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C
• InChI: InChI=1S/C46H70O18/c1-20-9-14-46(41(58)64-39-32(53)30(51)29(50)24(18-47)60-39)16-15-44(5)21(22(46)17-20)7-8-26-43(4)12-11-27(42(2,3)25(43)10-13-45(26,44)6)61-40-34(55)35(33(54)36(63-40)37(56)57)62-38-31(52)28(49)23(48)19-59-38/h7,22-36,38-40,47-55H,1,8-19H2,2-6H3,(H,56,57)
• InChI Key: BOUDARFVWGDGSN-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₀O₁₈
• Molecular Weight: 911.00 g/mol
• Exact Mass: 910.45621538 g/mol
• Topological Polar Surface Area (TPSA): 292.00 Ų
• XlogP: 1.50

Synonyms

• CHEBI:184457
• 6-[[4,4,6a,6b,14b-pentamethyl-11-methylidene-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]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
• 6-{[4,4,6a,6b,14b-pentamethyl-11-methylidene-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}-3,5-dihydroxy-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	98.77%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.35%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.48%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.51%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.72%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.97%	86.33%
CHEMBL237	P41145	Kappa opioid receptor	89.09%	98.10%
CHEMBL233	P35372	Mu opioid receptor	89.09%	97.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.89%	100.00%
CHEMBL5028	O14672	ADAM10	85.67%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.23%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.32%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.35%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.06%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.51%	99.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.46%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	82.35%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	82.10%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.74%	89.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.71%	97.36%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.25%	90.24%

Plants that contains it

• Beta vulgaris

Cross-Links

• PubChem: 85287103
• LOTUS: LTS0214364
• wikiData: Q104940667