(4aR,6aR,6aS,6bR,8aR,9R,10S,12aS)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picen-3-one

Details

• Internal ID: 6f0658e7-f7ae-4cf8-bcd5-859b4ed7c8f0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (4aR,6aR,6aS,6bR,8aR,9R,10S,12aS)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picen-3-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)CO)CCC7(C6C=CC8=C9CC(C(=O)CC9(CCC87C)CO)(C)C)C)C)C)O)CO)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H]([C@]5(C)CO)CC[C@@]7([C@@H]6C=CC8=C9CC(C(=O)C[C@@]9(CC[C@]87C)CO)(C)C)C)C)C)O)CO)O)O)O
• InChI: InChI=1S/C54H86O22/c1-23-33(60)36(63)39(66)45(69-23)74-42-28(20-56)72-47(41(68)38(42)65)75-43-34(61)24(2)70-48(44(43)76-46-40(67)37(64)35(62)27(19-55)71-46)73-32-12-13-50(5)29(51(32,6)21-57)11-14-53(8)30(50)10-9-25-26-17-49(3,4)31(59)18-54(26,22-58)16-15-52(25,53)7/h9-10,23-24,27-30,32-48,55-58,60-68H,11-22H2,1-8H3/t23-,24-,27-,28-,29-,30-,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: ZLUJQOZRSJGPCJ-UTGCOSHBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₆O₂₂
• Molecular Weight: 1087.20 g/mol
• Exact Mass: 1086.56107437 g/mol
• Topological Polar Surface Area (TPSA): 354.00 Ų
• XlogP: -1.60

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	98.69%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.74%	97.36%
CHEMBL1937	Q92769	Histone deacetylase 2	95.20%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.31%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.15%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.34%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.77%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.12%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	88.01%	93.04%
CHEMBL220	P22303	Acetylcholinesterase	87.58%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.38%	100.00%
CHEMBL2581	P07339	Cathepsin D	87.15%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.29%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.21%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.63%	92.94%
CHEMBL299	P17252	Protein kinase C alpha	83.37%	98.03%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.40%	91.07%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.07%	97.33%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	80.62%	98.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.31%	93.00%

Plants that contains it

• Scrophularia kakudensis

Cross-Links

• PubChem: 162918853
• LOTUS: LTS0208909
• wikiData: Q105363039