6-[[11-Carboxy-9,10-dihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

Details

• Internal ID: dc8bc108-d55f-4619-8468-aaac2a6ca9f0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 6-[[11-carboxy-9,10-dihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(C(C8O)O)(C)C(=O)O)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(C(C8O)O)(C)C(=O)O)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
• InChI: InChI=1S/C48H76O21/c1-19-26(51)28(53)32(57)39(64-19)68-34-29(54)27(52)22(17-49)65-40(34)69-35-31(56)30(55)33(38(60)61)67-41(35)66-25-11-12-44(3)23(46(25,5)18-50)10-13-48(7)24(44)9-8-20-21-16-45(4,42(62)63)37(59)36(58)43(21,2)14-15-47(20,48)6/h8,19,21-37,39-41,49-59H,9-18H2,1-7H3,(H,60,61)(H,62,63)
• InChI Key: MUWPBWRABGOPKR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₆O₂₁
• Molecular Weight: 989.10 g/mol
• Exact Mass: 988.48790943 g/mol
• Topological Polar Surface Area (TPSA): 353.00 Ų
• XlogP: 0.50

Synonyms

• 6-[[11-Carboxy-9,10-dihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• Kudzusaponin B1
• AKOS040735514

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	97.46%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	97.16%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.06%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.38%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.73%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.18%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.71%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.46%	99.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.35%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.86%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.74%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.62%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.42%	94.45%
CHEMBL5028	O14672	ADAM10	80.17%	97.50%

Plants that contains it

• Sorbus cuspidata

Cross-Links

• PubChem: 85287208
• LOTUS: LTS0090548
• wikiData: Q105172776