Conyzasaponin O

Details

• Internal ID: ed9284a5-7747-4f6a-be57-726636537791
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-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/C68H110O35/c1-27-45(97-53-42(82)46(32(76)21-90-53)98-58-50(85)67(88,23-72)25-92-58)48(100-59-51(86)68(89,24-73)26-93-59)44(84)55(94-27)101-49-37(77)31(75)20-91-57(49)103-60(87)66-14-12-61(2,3)16-29(66)28-8-9-36-62(4)17-30(74)52(63(5,22-71)35(62)10-11-65(36,7)64(28,6)13-15-66)102-56-43(83)47(39(79)34(19-70)96-56)99-54-41(81)40(80)38(78)33(18-69)95-54/h8,27,29-59,69-86,88-89H,9-26H2,1-7H3/t27-,29-,30-,31-,32+,33+,34+,35+,36+,37-,38+,39+,40-,41+,42+,43+,44+,45-,46-,47-,48-,49+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-,63-,64+,65+,66-,67+,68+/m0/s1
• InChI Key: PWRDLHLAHYWQCR-ZALQWPFBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₈H₁₁₀O₃₅
• Molecular Weight: 1487.60 g/mol
• Exact Mass: 1486.6827652 g/mol
• Topological Polar Surface Area (TPSA): 551.00 Ų
• XlogP: -4.70

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
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	99.23%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.13%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	98.99%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.44%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.30%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.28%	96.77%
CHEMBL4302	P08183	P-glycoprotein 1	92.36%	92.98%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	91.84%	91.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.40%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.55%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.21%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.91%	86.92%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.64%	94.33%
CHEMBL226	P30542	Adenosine A1 receptor	88.00%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.50%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.05%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.70%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.68%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.00%	92.94%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	85.23%	87.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.32%	99.23%
CHEMBL2581	P07339	Cathepsin D	84.19%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.78%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.83%	94.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	81.31%	92.78%
CHEMBL340	P08684	Cytochrome P450 3A4	80.45%	91.19%
CHEMBL3085	P43003	Excitatory amino acid transporter 1	80.16%	94.67%

Plants that contains it

• Eschenbachia blinii

Cross-Links

• PubChem: 21574208
• LOTUS: LTS0072282
• wikiData: Q105215960