2-O-methyl 4a-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4aR,6aR,6aS,6bR,9R,12aR,14bR)-10-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate

Details

• Internal ID: 593b6947-c3a0-47c0-8940-ae6d3af3f7eb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 2-O-methyl 4a-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4aR,6aR,6aS,6bR,9R,12aR,14bR)-10-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C(=O)OC
• SMILES (Isomeric): C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC(C([C@@]5(C)CO)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C)[C@H]2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C(=O)OC
• InChI: InChI=1S/C48H76O21/c1-43(41(61)63-6)11-13-48(42(62)69-40-36(60)33(57)30(54)25(18-50)66-40)14-12-46(4)21(22(48)15-43)7-8-28-44(2)16-23(52)37(45(3,20-51)27(44)9-10-47(28,46)5)68-38-34(58)31(55)26(19-64-38)67-39-35(59)32(56)29(53)24(17-49)65-39/h7,22-40,49-60H,8-20H2,1-6H3/t22-,23?,24?,25?,26?,27?,28-,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,43-,44+,45+,46-,47-,48+/m1/s1
• InChI Key: UQCUBQIHIKJPHI-ODBTYKTISA-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): 342.00 Ų
• XlogP: -1.00

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	99.69%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.64%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.45%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.17%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.12%	97.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.59%	95.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.79%	96.21%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.26%	96.77%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.95%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.08%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.88%	91.07%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.27%	91.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.22%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	85.76%	83.82%
CHEMBL2581	P07339	Cathepsin D	84.86%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.74%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	83.63%	91.19%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.96%	97.33%
CHEMBL5255	O00206	Toll-like receptor 4	82.62%	92.50%
CHEMBL5028	O14672	ADAM10	82.26%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.85%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.73%	94.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.65%	96.90%

Plants that contains it

• Phytolacca acinosa
• Phytolacca americana

Cross-Links

• PubChem: 138112879
• LOTUS: LTS0211540
• wikiData: Q104401240