Tragopogonsaponin R

Details

• Internal ID: 6370a4ee-57a8-40a3-8a02-c7f24ef44d97
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 3,4,5-trihydroxy-6-[[8-hydroxy-8a-[5-hydroxy-3-[3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoyloxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylic acid
• InChI: InChI=1S/C63H94O27/c1-58(2)19-20-63(29(22-58)28-11-13-36-60(5)17-16-38(86-55-48(77)44(73)45(74)50(89-55)52(78)79)59(3,4)35(60)15-18-61(36,6)62(28,7)23-37(63)67)57(80)90-56-51(49(30(66)26-82-56)88-54-47(76)43(72)41(70)34(25-65)85-54)87-39(68)14-10-27-9-12-31(32(21-27)81-8)83-53-46(75)42(71)40(69)33(24-64)84-53/h9,11-12,21,29-30,33-38,40-51,53-56,64-67,69-77H,10,13-20,22-26H2,1-8H3,(H,78,79)
• InChI Key: HZIXJRZPQXXBJB-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₃H₉₄O₂₇
• Molecular Weight: 1283.40 g/mol
• Exact Mass: 1282.59824772 g/mol
• Topological Polar Surface Area (TPSA): 427.00 Ų
• XlogP: 2.50

Synonyms

• DTXSID201098820
• 134361-77-6
• D-Glucopyranosiduronic acid, (3beta,16alpha)-28-[[3-O-D-glucopyranosyl-2-O-[3-[4-(D-glucopyranosyloxy)-3-methoxyphenyl]-1-oxopropyl]arabinopyranosyl]oxy]-16-hydroxy-28-oxoolean-12-en-3-yl

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.00%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.74%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.47%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.39%	95.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.15%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.08%	99.17%
CHEMBL2581	P07339	Cathepsin D	92.67%	98.95%
CHEMBL4302	P08183	P-glycoprotein 1	92.31%	92.98%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.10%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.43%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.33%	95.56%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	88.98%	89.44%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.97%	95.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.76%	96.21%
CHEMBL5255	O00206	Toll-like receptor 4	87.82%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.97%	89.00%
CHEMBL5028	O14672	ADAM10	85.85%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.58%	93.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.59%	97.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.97%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.83%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.60%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.00%	97.25%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.70%	97.36%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.64%	95.89%
CHEMBL4581	P52732	Kinesin-like protein 1	81.42%	93.18%
CHEMBL340	P08684	Cytochrome P450 3A4	81.27%	91.19%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.91%	96.25%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.85%	100.00%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	80.21%	96.09%

Plants that contains it

• Tragopogon porrifolius

Cross-Links

• PubChem: 14827950
• LOTUS: LTS0135628
• wikiData: Q105035697