Methyl 6-[[8a-[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-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]-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate

Details

• Internal ID: 99a68d86-fd7e-404c-a11a-3bb56a3c5251
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: methyl 6-[[8a-[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-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]-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(C(O9)C(=O)OC)OC1C(C(C(O1)CO)O)O)O)O)C)(C)C)O)O)O)CO)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(C(O9)C(=O)OC)OC1C(C(C(O1)CO)O)O)O)O)C)(C)C)O)O)O)CO)O)O)O
• InChI: InChI=1S/C60H96O27/c1-24-33(63)36(66)41(71)50(79-24)84-45-28(22-62)81-49(43(73)38(45)68)78-23-29-35(65)37(67)42(72)52(82-29)87-54(76)60-18-16-55(2,3)20-26(60)25-10-11-31-57(6)14-13-32(56(4,5)30(57)12-15-59(31,8)58(25,7)17-19-60)83-53-44(74)39(69)46(47(86-53)48(75)77-9)85-51-40(70)34(64)27(21-61)80-51/h10,24,26-47,49-53,61-74H,11-23H2,1-9H3
• InChI Key: YXVZVHOKUKMUEM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₉₆O₂₇
• Molecular Weight: 1249.40 g/mol
• Exact Mass: 1248.61389778 g/mol
• Topological Polar Surface Area (TPSA): 419.00 Ų
• XlogP: -0.70

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	99.16%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.72%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.12%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.99%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.11%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.60%	86.33%
CHEMBL2581	P07339	Cathepsin D	87.87%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	87.83%	90.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.29%	95.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.91%	96.77%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.33%	95.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.21%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.22%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.02%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	83.80%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.60%	94.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.68%	100.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.09%	95.83%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.67%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.41%	96.90%

Plants that contains it

• Tetrapanax papyrifer

Cross-Links

• PubChem: 162944099
• LOTUS: LTS0075181
• wikiData: Q105368235