[3,4,5-Trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 9-(acetyloxymethyl)-10-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: ff8e28cc-0b1d-48b2-ba29-796b15edb06b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 9-(acetyloxymethyl)-10-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC(=O)OCC1(C2CCC3(C(C2(CC(C1OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)C)CC=C6C3(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C
• SMILES (Isomeric): CC(=O)OCC1(C2CCC3(C(C2(CC(C1OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)C)CC=C6C3(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C
• InChI: InChI=1S/C56H90O26/c1-23(60)75-22-53(5)31-10-11-55(7)32(52(31,4)17-26(61)45(53)81-48-43(72)39(68)44(29(20-59)78-48)80-47-41(70)37(66)34(63)28(19-58)77-47)9-8-24-25-16-51(2,3)12-14-56(25,15-13-54(24,55)6)50(73)82-49-42(71)38(67)35(64)30(79-49)21-74-46-40(69)36(65)33(62)27(18-57)76-46/h8,25-49,57-59,61-72H,9-22H2,1-7H3
• InChI Key: YXTQFBCQLZNOOK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₉₀O₂₆
• Molecular Weight: 1179.30 g/mol
• Exact Mass: 1178.57203297 g/mol
• Topological Polar Surface Area (TPSA): 421.00 Ų
• XlogP: -1.80

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	99.30%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.85%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.75%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.92%	95.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.01%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.87%	97.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.35%	95.50%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	89.90%	91.65%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.79%	96.77%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.61%	97.36%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.98%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.23%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.12%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	85.79%	92.50%
CHEMBL2581	P07339	Cathepsin D	85.43%	98.95%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.56%	96.90%
CHEMBL3401	O75469	Pregnane X receptor	84.26%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.23%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.85%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.38%	95.56%
CHEMBL5028	O14672	ADAM10	81.84%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.38%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.72%	94.00%

Plants that contains it

• Aster batangensis

Cross-Links

• PubChem: 162893227
• LOTUS: LTS0126091
• wikiData: Q105276691