(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

Details

• Internal ID: 1b0fc259-c99f-4655-9a27-db4255f41d6d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
• SMILES (Canonical): CC1(CCC23COC4(C2C1)C=CC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)CO)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)C
• SMILES (Isomeric): C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C=C[C@@]45[C@]3(C[C@@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)C)(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O
• InChI: InChI=1S/C42H68O14/c1-36(2)13-14-41-20-53-42(25(41)15-36)12-8-24-37(3)10-9-27(38(4,19-44)23(37)7-11-39(24,5)40(42,6)16-26(41)45)56-35-33(51)31(49)29(47)22(55-35)18-52-34-32(50)30(48)28(46)21(17-43)54-34/h8,12,21-35,43-51H,7,9-11,13-20H2,1-6H3/t21-,22-,23-,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34-,35+,37+,38+,39-,40+,41-,42+/m1/s1
• InChI Key: ACWRMVMYIHRKJI-OOLJTFBTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₈O₁₄
• Molecular Weight: 797.00 g/mol
• Exact Mass: 796.46090684 g/mol
• Topological Polar Surface Area (TPSA): 228.00 Ų
• XlogP: 1.50

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	96.64%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	95.84%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.80%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.61%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.94%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.75%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.09%	95.89%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.15%	97.36%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.17%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.38%	97.25%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	85.17%	97.47%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.89%	92.62%
CHEMBL1871	P10275	Androgen Receptor	84.45%	96.43%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.03%	89.05%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.17%	93.04%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.70%	86.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.75%	96.38%
CHEMBL259	P32245	Melanocortin receptor 4	80.36%	95.38%
CHEMBL2581	P07339	Cathepsin D	80.01%	98.95%

Plants that contains it

• Clinopodium chinense
• Clinopodium vulgare

Cross-Links

• PubChem: 101672529
• LOTUS: LTS0160473
• wikiData: Q104909354