(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5S,6S)-2-[[(3S,8S,9S,10R,13R,14R,17R)-17-[2,5-dihydroxy-6-methyl-6-[(2S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 4aa47734-20d7-4700-85b7-2e032c17d969
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5S,6S)-2-[[(3S,8S,9S,10R,13R,14R,17R)-17-[2,5-dihydroxy-6-methyl-6-[(2S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C48H82O20/c1-43(2)21-9-11-27-45(5)15-13-26(47(7,62)16-14-28(52)44(3,4)68-41-38(61)35(58)32(55)24(19-50)64-41)46(45,6)17-29(53)48(27,8)22(21)10-12-30(43)66-42-39(36(59)33(56)25(20-51)65-42)67-40-37(60)34(57)31(54)23(18-49)63-40/h9,22-42,49-62H,10-20H2,1-8H3/t22-,23-,24+,25+,26-,27+,28?,29?,30+,31-,32-,33-,34+,35+,36+,37-,38?,39+,40+,41+,42+,45-,46-,47?,48-/m1/s1
• InChI Key: FXHLPQMOJNYVKV-BWDIIDFGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₈₂O₂₀
• Molecular Weight: 979.20 g/mol
• Exact Mass: 978.53994500 g/mol
• Topological Polar Surface Area (TPSA): 339.00 Ų
• XlogP: -0.80

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	98.09%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.78%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.40%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.81%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.46%	96.61%
CHEMBL2581	P07339	Cathepsin D	93.11%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.36%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.96%	96.21%
CHEMBL2094135	Q96BI3	Gamma-secretase	88.90%	98.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.38%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.30%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.50%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.00%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.26%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.82%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.58%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.68%	97.36%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.52%	95.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.15%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.05%	91.03%
CHEMBL3401	O75469	Pregnane X receptor	81.32%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.99%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.39%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101921692
• LOTUS: LTS0073851
• wikiData: Q104403633