(1S,4aS,6aS,6aR,6bR,8aS,10R,11R,12aS,14bS)-10-[(2R,3R,4S,5R,6R)-3-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Details

• Internal ID: 064b3427-34f6-4508-915b-806d009be3b3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (1S,4aS,6aS,6aR,6bR,8aS,10R,11R,12aS,14bS)-10-[(2R,3R,4S,5R,6R)-3-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1C2C3=CCC4C(C3(CCC2(CCC1=C)C(=O)O)C)(CCC5C4(CC(C(C5(C)C)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)C)C
• SMILES (Isomeric): C[C@H]1[C@H]2C3=CC[C@@H]4[C@]([C@]3(CC[C@]2(CCC1=C)C(=O)O)C)(CC[C@H]5[C@]4(C[C@H]([C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@H]([C@@H]([C@@H](CO7)O)O)O)O[C@H]8[C@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@H]([C@H]([C@H]([C@@H](O9)CO)O)O)O)O)C)C
• InChI: InChI=1S/C52H82O22/c1-21-10-13-52(47(65)66)15-14-50(6)23(31(52)22(21)2)8-9-30-49(5)16-24(55)42(48(3,4)29(49)11-12-51(30,50)7)74-46-41(39(35(61)28(18-54)70-46)71-43-37(63)32(58)25(56)19-67-43)73-45-40(33(59)26(57)20-68-45)72-44-38(64)36(62)34(60)27(17-53)69-44/h8,22,24-46,53-64H,1,9-20H2,2-7H3,(H,65,66)/t22-,24-,25-,26+,27+,28-,29-,30+,31+,32-,33+,34+,35-,36+,37+,38+,39+,40+,41-,42+,43+,44+,45+,46+,49-,50+,51-,52+/m1/s1
• InChI Key: ZXFONKIYGADSKA-GMOUYKFSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₂O₂₂
• Molecular Weight: 1059.20 g/mol
• Exact Mass: 1058.52977424 g/mol
• Topological Polar Surface Area (TPSA): 354.00 Ų
• XlogP: -0.70

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	98.75%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.67%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.17%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.83%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.82%	97.09%
CHEMBL2581	P07339	Cathepsin D	88.48%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.23%	96.21%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.48%	91.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.69%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.55%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.51%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.07%	95.89%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.00%	97.36%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.93%	96.77%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.80%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	83.41%	92.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.37%	95.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.35%	91.07%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.05%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.90%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.68%	93.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.18%	95.50%
CHEMBL233	P35372	Mu opioid receptor	80.18%	97.93%

Plants that contains it

• Alternanthera sessilis

Cross-Links

• PubChem: 162849445
• LOTUS: LTS0080290
• wikiData: Q105385497