[(2R,3S,4R,5R)-3-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5S,6aS,6aR,6bS,8aR,10R,12aS,14bS)-10-[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 706b0e87-7eb1-4568-8018-a7fd693f8429
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2R,3S,4R,5R)-3-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5S,6aS,6aR,6bS,8aR,10R,12aS,14bS)-10-[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CC(C6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)OC1C(C(C(CO1)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2CC[C@@]3([C@H](C2(C)C)CC[C@]4([C@H]3CC=C5[C@@]4(C[C@@H]([C@@]6([C@H]5CC(CC6)(C)C)C(=O)O[C@@H]7[C@H]([C@@H]([C@@H](CO7)O)O)O[C@H]8[C@H]([C@H]([C@@H]([C@H](O8)C)O[C@@H]9[C@@H]([C@@H]([C@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O[C@@H]1[C@@H]([C@@H]([C@@H](CO1)O)O)O
• InChI: InChI=1S/C58H94O25/c1-23-44(80-47-40(69)34(63)27(60)21-74-47)38(67)42(71)48(76-23)79-33-13-14-55(7)30(54(33,5)6)12-15-56(8)31(55)11-10-25-26-18-53(3,4)16-17-58(26,32(62)19-57(25,56)9)52(73)83-51-46(35(64)28(61)22-75-51)82-49-43(72)39(68)45(24(2)77-49)81-50-41(70)37(66)36(65)29(20-59)78-50/h10,23-24,26-51,59-72H,11-22H2,1-9H3/t23-,24+,26-,27+,28+,29+,30-,31-,32-,33+,34+,35+,36-,37+,38+,39+,40+,41+,42-,43-,44-,45+,46-,47+,48+,49-,50+,51+,55+,56-,57-,58+/m0/s1
• InChI Key: PLKRAHMPROXVOQ-QCFBMCTOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₉₄O₂₅
• Molecular Weight: 1191.30 g/mol
• Exact Mass: 1190.60841848 g/mol
• Topological Polar Surface Area (TPSA): 393.00 Ų
• XlogP: -0.20

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	98.16%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.56%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.97%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.38%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.26%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.35%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.21%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.90%	94.45%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.99%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.96%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.59%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	85.08%	94.75%
CHEMBL5028	O14672	ADAM10	84.63%	97.50%
CHEMBL2581	P07339	Cathepsin D	84.23%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.60%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	83.30%	95.93%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.51%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.90%	86.92%

Plants that contains it

• Helianthus annuus

Cross-Links

• PubChem: 162917740
• LOTUS: LTS0242920
• wikiData: Q105210988