(2S,3S,4R,5R,6S)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aR,9R,10R,12aS,14aS,14bR)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-8a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxymethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

Details

• Internal ID: 6607ff1d-8424-4328-95e1-de1a1447516d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives
• IUPAC Name: (2S,3S,4R,5R,6S)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aR,9R,10R,12aS,14aS,14bR)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-8a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxymethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
• InChI: InChI=1S/C46H70O14/c1-10-23(3)40(55)58-22-46-27(19-42(5,6)38(37(46)52)60-41(56)24(4)11-2)25-12-13-29-43(7,26(25)18-31(46)48)16-14-30-44(29,8)17-15-32(45(30,9)21-47)57-20-28-33(49)34(50)35(51)36(59-28)39(53)54/h10-12,26-38,47-52H,13-22H2,1-9H3,(H,53,54)/b23-10+,24-11+/t26-,27+,28+,29+,30-,31+,32+,33+,34-,35+,36+,37+,38+,43+,44-,45+,46+/m1/s1
• InChI Key: KTJXAKDUJKKXGL-BBNJGQABSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₀O₁₄
• Molecular Weight: 847.00 g/mol
• Exact Mass: 846.47655690 g/mol
• Topological Polar Surface Area (TPSA): 230.00 Ų
• XlogP: 4.40

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.85%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.26%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.10%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	94.10%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.19%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.55%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.14%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.06%	89.00%
CHEMBL4040	P28482	MAP kinase ERK2	89.35%	83.82%
CHEMBL1871	P10275	Androgen Receptor	88.82%	96.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.45%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.89%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.84%	93.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.31%	91.07%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	84.97%	94.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.50%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.28%	96.38%
CHEMBL226	P30542	Adenosine A1 receptor	83.43%	95.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.42%	99.23%
CHEMBL5255	O00206	Toll-like receptor 4	83.05%	92.50%
CHEMBL5028	O14672	ADAM10	82.79%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.44%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.13%	95.56%

Plants that contains it

• Gymnema sylvestre

Cross-Links

• PubChem: 162847131
• LOTUS: LTS0134994
• wikiData: Q105145816