Methyl Ester Pandaroside D

Details

• Internal ID: fa3522aa-2c05-41cc-87a9-a311369aff0c
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroid glucuronide conjugates
• IUPAC Name: methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5S,8R,9S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate
• InChI: InChI=1S/C34H52O10/c1-16(2)13-19(35)14-17(3)23-25(36)26(37)24-21-8-7-18-15-20(9-11-33(18,4)22(21)10-12-34(23,24)5)43-32-29(40)27(38)28(39)30(44-32)31(41)42-6/h16-18,20-22,24,27-30,32,36,38-40H,7-15H2,1-6H3/t17-,18+,20+,21-,22+,24+,27+,28+,29-,30+,32-,33+,34-/m1/s1
• InChI Key: UUJWAVCWAHJHHM-LANHZIHCSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₂O₁₀
• Molecular Weight: 620.80 g/mol
• Exact Mass: 620.35604785 g/mol
• Topological Polar Surface Area (TPSA): 160.00 Ų
• XlogP: 4.20

Synonyms

• methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(((3S,5S,8R,9S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-((2R)-6-methyl-4-oxoheptan-2-yl)-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta(a)phenanthren-3-yl)oxy)oxane-2-carboxylate
• methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5S,8R,9S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate
• RefChem:157859
• CHEMBL1214518

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	98.84%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.39%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.56%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.87%	96.38%
CHEMBL2581	P07339	Cathepsin D	92.00%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.10%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.38%	90.71%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	88.97%	95.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.79%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.64%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.85%	96.47%
CHEMBL237	P41145	Kappa opioid receptor	87.72%	98.10%
CHEMBL1871	P10275	Androgen Receptor	87.15%	96.43%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.77%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.67%	89.00%
CHEMBL204	P00734	Thrombin	85.29%	96.01%
CHEMBL4040	P28482	MAP kinase ERK2	85.28%	83.82%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.17%	99.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.24%	95.89%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.87%	98.05%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.72%	95.56%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.69%	82.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.45%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.63%	99.17%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.40%	97.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.34%	96.90%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.12%	96.77%
CHEMBL340	P08684	Cytochrome P450 3A4	80.67%	91.19%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.65%	95.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44191621
• LOTUS: LTS0209484
• wikiData: Q105279374