[(2S,3R)-3-[(1S,2R,4aR,4bR,7S,8aR,10aR)-7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4b,8,8,10a-tetramethyl-2'-oxospiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2-yl]-1-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]butan-2-yl] acetate

Details

• Internal ID: 6306c5b0-de1a-48e8-a782-afa384344cb5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: [(2S,3R)-3-[(1S,2R,4aR,4bR,7S,8aR,10aR)-7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4b,8,8,10a-tetramethyl-2'-oxospiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2-yl]-1-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]butan-2-yl] acetate
• InChI: InChI=1S/C44H68O16/c1-20-15-24(57-38(20)53)16-26(56-23(4)46)21(2)25-9-10-29-42(7)13-12-30(41(5,6)28(42)11-14-43(29,8)44(25)17-31(47)54-19-44)59-40-37(35(51)33(49)27(18-45)58-40)60-39-36(52)34(50)32(48)22(3)55-39/h15,21-22,24-30,32-37,39-40,45,48-52H,9-14,16-19H2,1-8H3/t21-,22+,24+,25-,26+,27-,28+,29-,30+,32+,33-,34-,35+,36-,37-,39+,40+,42+,43-,44+/m1/s1
• InChI Key: ODNHLYCLMUNJRG-WKEZEIIRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₆₈O₁₆
• Molecular Weight: 853.00 g/mol
• Exact Mass: 852.45073608 g/mol
• Topological Polar Surface Area (TPSA): 237.00 Ų
• XlogP: 3.60

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
CHEMBL2581	P07339	Cathepsin D	97.97%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.97%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	97.80%	97.36%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.82%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.11%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	94.31%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.22%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.83%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.86%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.85%	95.89%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	90.71%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.61%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.34%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.66%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.87%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.31%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.31%	96.47%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.57%	91.24%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.27%	94.00%
CHEMBL221	P23219	Cyclooxygenase-1	82.84%	90.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.81%	96.61%
CHEMBL5255	O00206	Toll-like receptor 4	82.28%	92.50%
CHEMBL5028	O14672	ADAM10	81.78%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.38%	93.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.20%	97.47%

Plants that contains it

• Hovenia dulcis

Cross-Links

• PubChem: 101998899
• LOTUS: LTS0181866
• wikiData: Q105189935