6-[(22-Acetyloxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Details

• Internal ID: 38f49ef2-287e-4bd9-9d4b-ad6890bed37e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 6-[(22-acetyloxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(C1(C8CC(CC1OC(=O)C)(C)C)CO9)O)C)C)C)C(=O)O)O)CO)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(C1(C8CC(CC1OC(=O)C)(C)C)CO9)O)C)C)C)C(=O)O)O)CO)O)O)O)O)O
• InChI: InChI=1S/C56H90O25/c1-22-32(61)35(64)38(67)46(73-22)80-43-37(66)34(63)25(20-58)76-48(43)78-41-40(69)42(45(70)71)79-49(44(41)81-47-39(68)36(65)33(62)24(19-57)75-47)77-30-12-13-52(7)26(51(30,5)6)10-14-53(8)27(52)11-15-56-28-16-50(3,4)18-31(74-23(2)59)55(28,21-72-56)29(60)17-54(53,56)9/h22,24-44,46-49,57-58,60-69H,10-21H2,1-9H3,(H,70,71)
• InChI Key: KRRMMMSUTGHBPX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₉₀O₂₅
• Molecular Weight: 1163.30 g/mol
• Exact Mass: 1162.57711835 g/mol
• Topological Polar Surface Area (TPSA): 389.00 Ų
• XlogP: 0.50

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.38%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.82%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.04%	97.36%
CHEMBL237	P41145	Kappa opioid receptor	91.93%	98.10%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.16%	86.33%
CHEMBL2581	P07339	Cathepsin D	89.27%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.47%	93.00%
CHEMBL221	P23219	Cyclooxygenase-1	88.43%	90.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.52%	91.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.95%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	86.62%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.37%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.97%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.46%	95.89%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	84.37%	95.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.09%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.63%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.23%	94.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.73%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	82.68%	91.19%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	81.94%	100.00%
CHEMBL5028	O14672	ADAM10	81.74%	97.50%
CHEMBL1937	Q92769	Histone deacetylase 2	81.45%	94.75%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.06%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.73%	89.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.51%	91.07%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	80.38%	89.44%

Plants that contains it

• Primula veris

Cross-Links

• PubChem: 74124617
• LOTUS: LTS0127018
• wikiData: Q105145185