(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aS,6bR,8aS,10R,11R,12aR,14bS)-10-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

Details

• Internal ID: 25cc772b-6ea7-4507-b20f-f28344743fdd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aS,6bR,8aS,10R,11R,12aR,14bS)-10-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• InChI: InChI=1S/C48H74O19/c1-20-27(51)28(52)33(57)40(62-20)66-37-32(56)30(54)35(39(60)61)65-42(37)67-36-31(55)29(53)34(38(58)59)64-41(36)63-26-12-13-46(6)23(43(26,2)3)11-14-48(8)24(46)10-9-21-22-17-45(5,19-49)25(50)18-44(22,4)15-16-47(21,48)7/h9-10,20,22-23,25-37,40-42,49-57H,11-19H2,1-8H3,(H,58,59)(H,60,61)/t20-,22-,23-,25+,26-,27-,28+,29-,30-,31-,32-,33+,34-,35-,36+,37+,40-,41+,42-,44-,45+,46-,47+,48+/m0/s1
• InChI Key: CWCLTZYHADZIFW-VZZJFEKHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₄O₁₉
• Molecular Weight: 955.10 g/mol
• Exact Mass: 954.48243013 g/mol
• Topological Polar Surface Area (TPSA): 312.00 Ų
• XlogP: 2.90

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	96.69%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	94.57%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.05%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.57%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.17%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.91%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.87%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.59%	99.17%
CHEMBL2581	P07339	Cathepsin D	86.53%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.36%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.88%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.70%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.37%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.99%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.50%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.63%	99.23%
CHEMBL226	P30542	Adenosine A1 receptor	80.36%	95.93%

Plants that contains it

• Glycyrrhiza yunnanensis

Cross-Links

• PubChem: 101664551
• LOTUS: LTS0046431
• wikiData: Q104971161