[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,3R,4R,8S,9S,10R,13S,16S,17R,20S,22R)-27,28,29,32,33,34-hexahydroxy-21,21-bis(hydroxymethyl)-3,9,10,16,17-pentamethyl-24,37-dioxo-23,38-dioxaoctacyclo[20.16.0.03,20.04,17.07,16.08,13.025,30.031,36]octatriaconta-6,25,27,29,31,33,35-heptaene-13-carboxylate

Details

• Internal ID: abc64c6c-694c-4dd1-a495-f3ce3ff919a0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,3R,4R,8S,9S,10R,13S,16S,17R,20S,22R)-27,28,29,32,33,34-hexahydroxy-21,21-bis(hydroxymethyl)-3,9,10,16,17-pentamethyl-24,37-dioxo-23,38-dioxaoctacyclo[20.16.0.03,20.04,17.07,16.08,13.025,30.031,36]octatriaconta-6,25,27,29,31,33,35-heptaene-13-carboxylate
• InChI: InChI=1S/C50H64O19/c1-20-8-11-49(45(65)69-44-40(62)39(61)36(58)28(17-51)67-44)13-12-47(4)24(33(49)21(20)2)6-7-29-46(3)16-27-41(50(18-52,19-53)30(46)9-10-48(29,47)5)68-43(64)23-15-26(55)35(57)38(60)32(23)31-22(42(63)66-27)14-25(54)34(56)37(31)59/h6,14-15,20-21,27-30,33,36,39-41,44,51-62H,7-13,16-19H2,1-5H3/t20-,21+,27-,28-,29-,30+,33+,36-,39+,40-,41+,44+,46-,47-,48-,49+/m1/s1
• InChI Key: BKHAOLZXLIFTQI-FWPILELMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₆₄O₁₉
• Molecular Weight: 969.00 g/mol
• Exact Mass: 968.40417981 g/mol
• Topological Polar Surface Area (TPSA): 331.00 Ų
• XlogP: 4.20

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	99.89%	91.11%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	98.10%	96.21%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.50%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.43%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.01%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.36%	97.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.02%	95.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.87%	86.33%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	89.92%	91.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.70%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.06%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.33%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.99%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.51%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.45%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.88%	92.94%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	85.74%	95.64%
CHEMBL4581	P52732	Kinesin-like protein 1	84.95%	93.18%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.75%	93.03%
CHEMBL5255	O00206	Toll-like receptor 4	83.90%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.36%	100.00%
CHEMBL3820	P35557	Hexokinase type IV	82.01%	91.96%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.89%	99.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.84%	95.89%

Plants that contains it

• Castanopsis sieboldii

Cross-Links

• PubChem: 162863904
• LOTUS: LTS0084575
• wikiData: Q104937571