(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: bec7c0f2-8976-4025-b824-115ef7003d9f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)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]([C@]2(C)CO)CC[C@@]4([C@@H]3C=CC5=C6CC(CC[C@@]6([C@H](C[C@]54C)O)CO)(C)C)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O
• InChI: InChI=1S/C54H88O23/c1-23-33(60)43(76-47-42(69)39(66)36(63)28(74-47)20-70-45-40(67)37(64)34(61)26(18-55)72-45)44(77-46-41(68)38(65)35(62)27(19-56)73-46)48(71-23)75-32-11-12-50(4)29(51(32,5)21-57)10-13-52(6)30(50)9-8-24-25-16-49(2,3)14-15-54(25,22-58)31(59)17-53(24,52)7/h8-9,23,26-48,55-69H,10-22H2,1-7H3/t23-,26-,27-,28-,29-,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-,43+,44-,45-,46+,47+,48+,50+,51+,52-,53-,54-/m1/s1
• InChI Key: MINAWFPGDCHHIU-WTHFJYLJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₈O₂₃
• Molecular Weight: 1105.30 g/mol
• Exact Mass: 1104.57163905 g/mol
• Topological Polar Surface Area (TPSA): 377.00 Ų
• XlogP: -1.20

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	98.49%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.33%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.14%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.60%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.48%	97.36%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.44%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	89.79%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.64%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	87.19%	95.93%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.12%	93.04%
CHEMBL1871	P10275	Androgen Receptor	85.07%	96.43%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.02%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.59%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.08%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.53%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.21%	97.25%

Plants that contains it

• Clinopodium gracile

Cross-Links

• PubChem: 162843347
• LOTUS: LTS0057409
• wikiData: Q105165088