(2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(3S,4aR,6aR,6bS,8R,8aS,12aS,14S,14aR,14bS)-8-hydroxy-8a-(hydroxymethyl)-14-methoxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

Details

• Internal ID: 00a7be77-836d-4ee5-8ffb-bc24b2903a19
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(3S,4aR,6aR,6bS,8R,8aS,12aS,14S,14aR,14bS)-8-hydroxy-8a-(hydroxymethyl)-14-methoxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3C(C=C5C4(CC(C6(C5CC(CC6)(C)C)CO)O)C)OC)C)C)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(CO8)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](C2(C)C)CC[C@@]4([C@@H]3[C@H](C=C5[C@]4(C[C@H]([C@@]6([C@H]5CC(CC6)(C)C)CO)O)C)OC)C)C)O[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](CO8)O)O)O)O)O
• InChI: InChI=1S/C48H80O17/c1-22-31(53)34(56)37(65-42-38(35(57)33(55)27(19-49)62-42)64-40-36(58)32(54)25(51)20-60-40)41(61-22)63-30-11-12-45(6)28(44(30,4)5)10-13-46(7)39(45)26(59-9)16-23-24-17-43(2,3)14-15-48(24,21-50)29(52)18-47(23,46)8/h16,22,24-42,49-58H,10-15,17-21H2,1-9H3/t22-,24+,25-,26+,27-,28+,29-,30+,31+,32+,33-,34+,35+,36-,37-,38-,39-,40+,41+,42+,45+,46-,47-,48-/m1/s1
• InChI Key: GHGSMSLFPHINJZ-BTKYVOGWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₈₀O₁₇
• Molecular Weight: 929.10 g/mol
• Exact Mass: 928.53955108 g/mol
• Topological Polar Surface Area (TPSA): 267.00 Ų
• XlogP: 2.20

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	98.24%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.25%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.70%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.75%	97.36%
CHEMBL1937	Q92769	Histone deacetylase 2	88.93%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.24%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.84%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.82%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.22%	86.92%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.04%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.79%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.88%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.89%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.84%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.59%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.67%	95.50%
CHEMBL2243	O00519	Anandamide amidohydrolase	80.95%	97.53%
CHEMBL226	P30542	Adenosine A1 receptor	80.40%	95.93%

Plants that contains it

• Bupleurum rotundifolium

Cross-Links

• PubChem: 162976405
• LOTUS: LTS0131349
• wikiData: Q105008520