Tragopogonsaponin O

Details

• Internal ID: b74beb3f-2a2d-4b0a-85b1-4318d1d7cf20
• 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-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoyloxy]oxan-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
• SMILES (Canonical): CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C(=O)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)O)O)O)OC(=O)CCC9=CC=C(C=C9)OC1C(C(C(C(O1)CO)O)O)O)C
• SMILES (Isomeric): CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C(=O)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)O)O)O)OC(=O)CCC9=CC=C(C=C9)OC1C(C(C(C(O1)CO)O)O)O)C
• InChI: InChI=1S/C62H92O26/c1-57(2)20-21-62(30(22-57)29-13-14-35-59(5)18-17-37(84-54-47(76)43(72)44(73)49(87-54)51(77)78)58(3,4)34(59)16-19-60(35,6)61(29,7)23-36(62)66)56(79)88-55-50(48(31(65)26-80-55)86-53-46(75)42(71)40(69)33(25-64)83-53)85-38(67)15-10-27-8-11-28(12-9-27)81-52-45(74)41(70)39(68)32(24-63)82-52/h8-9,11-13,30-37,39-50,52-55,63-66,68-76H,10,14-26H2,1-7H3,(H,77,78)
• InChI Key: QWZSYOUUCSCLRQ-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₉₂O₂₆
• Molecular Weight: 1253.40 g/mol
• Exact Mass: 1252.58768304 g/mol
• Topological Polar Surface Area (TPSA): 418.00 Ų
• XlogP: 2.50

Synonyms

• DTXSID301099152
• 134361-75-4
• D-Glucopyranosiduronic acid, (3beta,16alpha)-28-[[3-O-D-glucopyranosyl-2-O-[3-[4-(D-glucopyranosyloxy)phenyl]-1-oxopropyl]-D-xylopyranosyl]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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.44%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.14%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.12%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.45%	86.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.70%	95.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.07%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.73%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.15%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.68%	99.17%
CHEMBL2581	P07339	Cathepsin D	91.06%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	89.69%	95.93%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.09%	95.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.84%	94.62%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.59%	92.62%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.05%	93.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.87%	94.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.77%	94.00%
CHEMBL5255	O00206	Toll-like receptor 4	83.77%	92.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.65%	97.25%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.28%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.00%	89.00%
CHEMBL5028	O14672	ADAM10	81.82%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.05%	94.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.74%	97.36%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.45%	86.92%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.07%	96.25%

Plants that contains it

• Tragopogon porrifolius

Cross-Links

• PubChem: 14827942
• LOTUS: LTS0080529
• wikiData: Q105229481