(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(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]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 9730eda4-b8cc-45a4-9f52-cf181e88b7d0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(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]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1(CCC2(C(CC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)O)CO)C
• SMILES (Isomeric): C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(CC[C@@]5([C@H](C[C@]43C)O)CO)(C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O
• InChI: InChI=1S/C54H88O24/c1-49(2)13-14-54(22-59)24(15-49)23-7-8-30-50(3)11-10-32(51(4,21-58)29(50)9-12-52(30,5)53(23,6)16-31(54)60)76-48-44(78-46-42(70)38(66)34(62)26(18-56)73-46)40(68)36(64)28(75-48)20-71-47-43(39(67)35(63)27(19-57)74-47)77-45-41(69)37(65)33(61)25(17-55)72-45/h7-8,25-48,55-70H,9-22H2,1-6H3/t25-,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: NOJALDNWFNDPQP-PCOKCQQBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₈O₂₄
• Molecular Weight: 1121.30 g/mol
• Exact Mass: 1120.56655367 g/mol
• Topological Polar Surface Area (TPSA): 398.00 Ų
• XlogP: -1.70

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	98.14%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.59%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.03%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.28%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	90.70%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.34%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.73%	95.89%
CHEMBL1871	P10275	Androgen Receptor	89.23%	96.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.93%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.92%	97.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.85%	95.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.07%	93.04%
CHEMBL221	P23219	Cyclooxygenase-1	81.84%	90.17%

Plants that contains it

• Bupleurum smithii var. parvifolium

Cross-Links

• PubChem: 10534262
• LOTUS: LTS0074796
• wikiData: Q105182601