6-[[4-Carboxy-4,6a,6b,11,11,14b-hexamethyl-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]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

Details

• Internal ID: 9bddd74a-a34d-40bc-8e95-8549b313e647
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 6-[[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-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]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(CO7)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
• SMILES (Isomeric): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(CO7)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
• InChI: InChI=1S/C47H72O20/c1-42(2)13-15-47(41(61)67-38-33(56)29(52)28(51)23(18-48)63-38)16-14-44(4)20(21(47)17-42)7-8-24-43(3)11-10-26(46(6,40(59)60)25(43)9-12-45(24,44)5)64-39-35(31(54)30(53)34(65-39)36(57)58)66-37-32(55)27(50)22(49)19-62-37/h7,21-35,37-39,48-56H,8-19H2,1-6H3,(H,57,58)(H,59,60)
• InChI Key: CSEWFOLHCYTFOR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₂O₂₀
• Molecular Weight: 957.10 g/mol
• Exact Mass: 956.46169468 g/mol
• Topological Polar Surface Area (TPSA): 329.00 Ų
• XlogP: 1.50

Synonyms

There are no found synonyms.

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	98.31%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.62%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.91%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.41%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.81%	97.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.62%	95.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.36%	97.36%
CHEMBL221	P23219	Cyclooxygenase-1	86.31%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.19%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.41%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.24%	93.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.87%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.71%	95.50%
CHEMBL2581	P07339	Cathepsin D	83.34%	98.95%
CHEMBL5028	O14672	ADAM10	81.97%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	81.84%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	81.81%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.61%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.32%	95.89%

Plants that contains it

• Climacoptera turcomanica

Cross-Links

• PubChem: 162958729
• LOTUS: LTS0214038
• wikiData: Q104969161