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

Details

• Internal ID: 133f458d-b00a-4580-a892-4906590106ef
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2R,3R,4S,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-2,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• InChI: InChI=1S/C42H66O17/c1-18-9-12-42(36(54)59-34-30(51)28(49)26(47)22(17-44)57-34)14-13-38(3)19(31(42)41(18,6)55)7-8-23-37(2)15-20(45)32(40(5,35(52)53)24(37)10-11-39(23,38)4)58-33-29(50)27(48)25(46)21(16-43)56-33/h7,18,20-34,43-51,55H,8-17H2,1-6H3,(H,52,53)/t18-,20-,21-,22-,23-,24-,25-,26-,27+,28+,29-,30-,31-,32+,33+,34+,37-,38-,39-,40+,41-,42+/m1/s1
• InChI Key: FHUNCYOOILUKPN-ZTWOHVOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₆O₁₇
• Molecular Weight: 843.00 g/mol
• Exact Mass: 842.43000063 g/mol
• Topological Polar Surface Area (TPSA): 294.00 Ų
• XlogP: 0.30

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	98.39%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.81%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.66%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.66%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.32%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.18%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.39%	97.36%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.95%	93.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.88%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	86.10%	92.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.81%	91.07%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.17%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.67%	86.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.40%	95.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.19%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.65%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.21%	95.50%

Plants that contains it

• Trachelospermum asiaticum

Cross-Links

• PubChem: 162945107
• LOTUS: LTS0211741
• wikiData: Q104995462