2-Hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

Details

• Internal ID: dd1e1b83-3058-481c-9f6b-d07ad47e468c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C
• SMILES (Isomeric): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C
• InChI: InChI=1S/C48H76O21/c1-43(2)11-13-48(42(63)69-40-36(60)33(57)30(54)25(67-40)19-64-38-34(58)31(55)28(52)23(17-49)65-38)14-12-45(4)20(21(48)15-43)7-8-26-44(3)16-22(51)37(47(6,41(61)62)27(44)9-10-46(26,45)5)68-39-35(59)32(56)29(53)24(18-50)66-39/h7,21-40,49-60H,8-19H2,1-6H3,(H,61,62)
• InChI Key: IFAFXSQFSWYJGN-UHFFFAOYSA-N
• Popularity: 0 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: -0.30

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	99.23%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.34%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.90%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.50%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.38%	95.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.45%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	86.95%	90.17%
CHEMBL5255	O00206	Toll-like receptor 4	86.76%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.38%	95.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.96%	97.36%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.60%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.83%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.74%	93.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.38%	96.77%
CHEMBL2581	P07339	Cathepsin D	83.70%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.97%	86.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.87%	96.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.80%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.76%	100.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.00%	95.00%

Plants that contains it

• Aster ageratoides

Cross-Links

• PubChem: 85263282
• LOTUS: LTS0081716
• wikiData: Q105112064