(4aS,5R,6aR,6aS,6bR,8aR,10S,12aS,13S,14bS)-10-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-13-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-3-one

Details

• Internal ID: 472d9d10-3883-4f30-9a18-673fb224f87a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (4aS,5R,6aR,6aS,6bR,8aR,10S,12aS,13S,14bS)-10-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-13-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-3-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3C(C=C5C4(CC(C6(C5CC(C(=O)C6)(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(C(=O)C6)(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/C48H78O18/c1-21-31(54)34(57)37(66-42-38(35(58)33(56)26(18-49)63-42)65-40-36(59)32(55)24(51)19-61-40)41(62-21)64-30-11-12-45(6)27(44(30,4)5)10-13-46(7)39(45)25(60-9)14-22-23-15-43(2,3)28(52)17-48(23,20-50)29(53)16-47(22,46)8/h14,21,23-27,29-42,49-51,53-59H,10-13,15-20H2,1-9H3/t21-,23+,24-,25+,26-,27+,29-,30+,31+,32+,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+,45+,46-,47-,48-/m1/s1
• InChI Key: HGHNDJYLDQQDJJ-CJADIPNSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₈O₁₈
• Molecular Weight: 943.10 g/mol
• Exact Mass: 942.51881563 g/mol
• Topological Polar Surface Area (TPSA): 284.00 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.95%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	95.36%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.87%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.09%	97.36%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.58%	94.00%
CHEMBL325	Q13547	Histone deacetylase 1	90.84%	95.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.30%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.99%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.37%	92.94%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.75%	86.92%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	86.37%	95.83%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.86%	97.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.61%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.29%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.84%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.85%	95.56%
CHEMBL2581	P07339	Cathepsin D	83.69%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.61%	95.89%

Plants that contains it

• Bupleurum rotundifolium

Cross-Links

• PubChem: 162956693
• LOTUS: LTS0114054
• wikiData: Q105027744