[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-8-(3,4,5-trihydroxyoxan-2-yl)oxy-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate

Details

• Internal ID: 653ea3d1-e711-4303-8107-860dbd33a448
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: [4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-8-(3,4,5-trihydroxyoxan-2-yl)oxy-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate
• InChI: InChI=1S/C52H82O21/c1-23(24(2)53)11-16-52(47(65)73-46-42(72-45-41(64)37(60)33(56)25(3)69-45)38(61)36(59)29(70-46)22-68-43-39(62)34(57)27(54)20-66-43)18-17-50(7)26(19-52)9-10-31-49(6)14-13-32(48(4,5)30(49)12-15-51(31,50)8)71-44-40(63)35(58)28(55)21-67-44/h9-10,19,23,25,27-46,54-64H,11-18,20-22H2,1-8H3
• InChI Key: ZTSXUYAKTQNLIO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₂O₂₁
• Molecular Weight: 1043.20 g/mol
• Exact Mass: 1042.53485962 g/mol
• Topological Polar Surface Area (TPSA): 331.00 Ų
• XlogP: -0.20

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	99.36%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.26%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.70%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.06%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.72%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.49%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.80%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.46%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	89.31%	94.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.89%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.36%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	86.10%	95.93%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.50%	96.47%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.46%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.67%	90.08%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	84.40%	92.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.69%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	83.53%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.41%	91.07%
CHEMBL4040	P28482	MAP kinase ERK2	82.25%	83.82%
CHEMBL5028	O14672	ADAM10	81.89%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.89%	92.62%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.66%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.56%	92.50%

Plants that contains it

• Ilex crenata

Cross-Links

• PubChem: 162982394
• LOTUS: LTS0125633
• wikiData: Q105383192