[10-[4-[4,5-Dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-methylbut-2-enoate

Details

• Internal ID: 713ac8dd-077b-4ba8-9c26-f0776914bcd1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [10-[4-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-methylbut-2-enoate
• InChI: InChI=1S/C58H94O25/c1-9-25(2)48(74)79-36-18-53(3,4)16-27-26-10-11-33-54(5)14-13-35(55(6,23-62)32(54)12-15-56(33,7)57(26,8)17-34(65)58(27,36)24-63)80-52-47(83-50-44(73)42(71)39(68)30(20-60)77-50)45(40(69)31(21-61)78-52)81-51-46(37(66)28(64)22-75-51)82-49-43(72)41(70)38(67)29(19-59)76-49/h9-10,27-47,49-52,59-73H,11-24H2,1-8H3
• InChI Key: RWTCSOPMUDGZQL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₉₄O₂₅
• Molecular Weight: 1191.30 g/mol
• Exact Mass: 1190.60841848 g/mol
• Topological Polar Surface Area (TPSA): 404.00 Ų
• XlogP: 0.00

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	98.03%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.94%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.24%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.37%	97.25%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.64%	97.36%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.61%	91.07%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.09%	91.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.47%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.45%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	87.53%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.19%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.84%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.65%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.02%	93.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.50%	94.33%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	84.23%	91.65%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.98%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.37%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.79%	95.50%
CHEMBL221	P23219	Cyclooxygenase-1	81.62%	90.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.30%	95.50%
CHEMBL5028	O14672	ADAM10	81.01%	97.50%

Plants that contains it

• Camellia japonica

Cross-Links

• PubChem: 163064504
• LOTUS: LTS0123388
• wikiData: Q105246737