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

Details

• Internal ID: e99d7c91-0249-4dc0-9bee-d23d7ac38d7c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,4aS,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-5-acetyloxy-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-carboxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• InChI: InChI=1S/C62H96O31/c1-22-32(67)44(88-50-39(74)35(70)33(68)28(20-63)86-50)42(77)53(83-22)91-47-46(90-51-40(75)36(71)34(69)29(21-64)87-51)43(85-24(3)65)23(2)84-54(47)93-56(82)62-16-14-57(4,5)18-26(62)25-10-11-30-58(6)19-27(66)48(92-52-41(76)37(72)38(73)45(89-52)49(78)79)61(9,55(80)81)31(58)12-13-60(30,8)59(25,7)15-17-62/h10,22-23,26-48,50-54,63-64,66-77H,11-21H2,1-9H3,(H,78,79)(H,80,81)/t22-,23+,26-,27-,28+,29+,30+,31-,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44+,45-,46-,47+,48-,50-,51-,52-,53-,54-,58+,59+,60+,61-,62-/m0/s1
• InChI Key: UJWCQKVQESVVNY-HFQWXFBGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₉₆O₃₁
• Molecular Weight: 1337.40 g/mol
• Exact Mass: 1336.5935563 g/mol
• Topological Polar Surface Area (TPSA): 493.00 Ų
• XlogP: -1.10

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	99.39%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.57%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.12%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.96%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.74%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.85%	95.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.00%	95.17%
CHEMBL2581	P07339	Cathepsin D	90.01%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.52%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.78%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.56%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.71%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.81%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	81.68%	91.19%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.65%	95.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.59%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.10%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.63%	95.89%

Plants that contains it

• Herniaria glabra

Cross-Links

• PubChem: 163040030
• LOTUS: LTS0116838
• wikiData: Q105274265