[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] (4aR,5R,6aS,6aR,6bS,8aS,9R,10S,11R,12aS,14bR)-5-[(2R,4S,5S,6S)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(3-hydroxybutanoyloxy)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 7e79a36e-2475-4b8e-bb2b-4ab53df313a1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] (4aR,5R,6aS,6aR,6bS,8aS,9R,10S,11R,12aS,14bR)-5-[(2R,4S,5S,6S)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(3-hydroxybutanoyloxy)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• InChI: InChI=1S/C50H80O21/c1-22(54)14-32(56)66-28-20-65-41(37(61)35(28)59)70-39-36(60)33(57)26(18-51)68-43(39)69-31-17-49(7)23(8-9-30-46(4)16-25(55)40(63)47(5,21-53)29(46)10-11-48(30,49)6)24-15-45(2,3)12-13-50(24,31)44(64)71-42-38(62)34(58)27(19-52)67-42/h8,22,24-31,33-43,51-55,57-63H,9-21H2,1-7H3/t22?,24-,25-,26+,27-,28-,29+,30+,31-,33-,34+,35-,36+,37+,38?,39?,40-,41+,42+,43+,46-,47+,48+,49+,50-/m1/s1
• InChI Key: SZNCILXORNXEMP-JFQCZLQWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₈₀O₂₁
• Molecular Weight: 1017.20 g/mol
• Exact Mass: 1016.51920956 g/mol
• Topological Polar Surface Area (TPSA): 342.00 Ų
• XlogP: 0.60

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.35%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.49%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.56%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.80%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.49%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.20%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.77%	96.77%
CHEMBL4302	P08183	P-glycoprotein 1	88.59%	92.98%
CHEMBL2581	P07339	Cathepsin D	88.53%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.11%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.42%	97.25%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.92%	95.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.45%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.30%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.90%	94.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.81%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.22%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.71%	97.14%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.57%	95.50%
CHEMBL5028	O14672	ADAM10	82.25%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.74%	92.62%
CHEMBL5255	O00206	Toll-like receptor 4	80.29%	92.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.25%	96.61%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101616174
• LOTUS: LTS0080246
• wikiData: Q105264269