Methyl 3,4,5-trihydroxy-6-[[8-hydroxy-8a-[5-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylate

Details

• Internal ID: 8cf4ec9a-6cf0-4068-bcf2-c439246a83f5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: methyl 3,4,5-trihydroxy-6-[[8-hydroxy-8a-[5-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylate
• SMILES (Canonical): CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)OC)O)O)O)C)C(=O)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)O)O)O)OC(=O)C=CC9=CC=C(C=C9)O)C
• SMILES (Isomeric): CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)OC)O)O)O)C)C(=O)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)O)O)O)OC(=O)C=CC9=CC=C(C=C9)O)C
• InChI: InChI=1S/C57H82O21/c1-52(2)21-22-57(51(70)78-50-46(75-37(62)16-11-27-9-12-28(59)13-10-27)44(31(60)26-72-50)76-48-42(67)39(64)38(63)32(25-58)73-48)30(23-52)29-14-15-34-54(5)19-18-36(74-49-43(68)40(65)41(66)45(77-49)47(69)71-8)53(3,4)33(54)17-20-55(34,6)56(29,7)24-35(57)61/h9-14,16,30-36,38-46,48-50,58-61,63-68H,15,17-26H2,1-8H3
• InChI Key: OEXIAAITFXCTKI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₈₂O₂₁
• Molecular Weight: 1103.20 g/mol
• Exact Mass: 1102.53485962 g/mol
• Topological Polar Surface Area (TPSA): 327.00 Ų
• XlogP: 4.80

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	99.48%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.05%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.07%	86.33%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	94.49%	89.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.46%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.49%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.05%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.58%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	90.39%	94.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.29%	99.17%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	87.12%	89.44%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.83%	94.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.23%	96.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.42%	100.00%
CHEMBL2581	P07339	Cathepsin D	83.29%	98.95%
CHEMBL206	P03372	Estrogen receptor alpha	83.08%	97.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.88%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.77%	95.89%
CHEMBL5028	O14672	ADAM10	81.08%	97.50%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.71%	89.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.39%	91.07%

Plants that contains it

• Tragopogon porrifolius

Cross-Links

• PubChem: 73813230
• LOTUS: LTS0123362
• wikiData: Q105190641