(3R)-5-[[(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[(1S,2R,4aR,4bS,6R,6aR,10aS,12aR)-2-(1-carboxyethenyl)-6-hydroxy-1-(3-hydroxypropyl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carbonyl]oxy-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

Details

• Internal ID: 0466bb15-3b85-4d21-93c3-1106e0f593e4
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (3R)-5-[[(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[(1S,2R,4aR,4bS,6R,6aR,10aS,12aR)-2-(1-carboxyethenyl)-6-hydroxy-1-(3-hydroxypropyl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carbonyl]oxy-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
• InChI: InChI=1S/C54H84O25/c1-24(44(69)70)25-11-13-52(6)31(51(25,5)12-8-16-55)10-9-26-27-17-49(2,3)14-15-54(27,32(57)18-53(26,52)7)48(71)79-47-42(68)43(78-46-41(67)38(64)35(61)28(21-56)75-46)37(63)30(77-47)23-74-45-40(66)39(65)36(62)29(76-45)22-73-34(60)20-50(4,72)19-33(58)59/h9,25,27-32,35-43,45-47,55-57,61-68,72H,1,8,10-23H2,2-7H3,(H,58,59)(H,69,70)/t25-,27-,28+,29+,30+,31+,32+,35+,36+,37+,38-,39-,40+,41+,42+,43-,45+,46-,47-,50+,51+,52+,53+,54+/m0/s1
• InChI Key: FQHYAQZZZKQBLM-GWWIFROFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₄O₂₅
• Molecular Weight: 1133.20 g/mol
• Exact Mass: 1132.53016816 g/mol
• Topological Polar Surface Area (TPSA): 416.00 Ų
• XlogP: -0.70

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	99.26%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.99%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.21%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.52%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.47%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.09%	86.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.95%	95.17%
CHEMBL5255	O00206	Toll-like receptor 4	90.90%	92.50%
CHEMBL2581	P07339	Cathepsin D	90.28%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.19%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.93%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.75%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.05%	94.73%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.50%	100.00%
CHEMBL5028	O14672	ADAM10	84.89%	97.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.79%	95.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.47%	86.92%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.44%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.08%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.64%	94.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.28%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.83%	96.90%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.36%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.08%	89.00%
CHEMBL237	P41145	Kappa opioid receptor	81.77%	98.10%
CHEMBL1937	Q92769	Histone deacetylase 2	80.72%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163017689
• LOTUS: LTS0147148
• wikiData: Q104999657