Yayoisaponin C

Details

• Internal ID: 7cbe0f40-90d4-46b7-b413-7c5af2c9abb5
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[2-[6-(15,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)O)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)O)C)C)OC1
• InChI: InChI=1S/C51H84O25/c1-18-5-8-51(67-17-18)19(2)32-27(76-51)10-22-20-9-24(56)23-11-26(25(57)12-50(23,4)21(20)6-7-49(22,32)3)68-45-41(66)38(63)42(31(16-55)72-45)73-48-44(75-47-40(65)37(62)34(59)29(14-53)70-47)43(35(60)30(15-54)71-48)74-46-39(64)36(61)33(58)28(13-52)69-46/h18-48,52-66H,5-17H2,1-4H3
• InChI Key: IFCJNJJMBPXNRD-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₄O₂₅
• Molecular Weight: 1097.20 g/mol
• Exact Mass: 1096.53016816 g/mol
• Topological Polar Surface Area (TPSA): 396.00 Ų
• XlogP: -2.80

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.98%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	97.30%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.03%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.00%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	94.38%	95.93%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	93.97%	96.21%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	92.91%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.20%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	91.80%	98.10%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.71%	92.86%
CHEMBL5255	O00206	Toll-like receptor 4	88.56%	92.50%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	88.13%	97.86%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.79%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.53%	95.89%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	86.42%	95.58%
CHEMBL259	P32245	Melanocortin receptor 4	86.34%	95.38%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.18%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.87%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.15%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.68%	89.05%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.64%	96.77%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.23%	86.92%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	82.70%	97.31%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	82.31%	96.67%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.09%	97.28%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	81.85%	99.17%
CHEMBL206	P03372	Estrogen receptor alpha	81.77%	97.64%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.71%	91.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.68%	89.00%
CHEMBL233	P35372	Mu opioid receptor	81.33%	97.93%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.12%	95.83%

Plants that contains it

• Allium ampeloprasum
• Allium rotundum

Cross-Links

• PubChem: 85125467
• LOTUS: LTS0129228
• wikiData: Q105112085