Primulic acid 2

Details

• Internal ID: 377e833b-8c7e-4f59-b95f-c563217728c2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-[(2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]oxane-2-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3OC4C(C(C(C(O4)CO)OC5C(C(C(CO5)O)O)O)O)O)OC6CCC7(C(C6(C)C)CCC8(C7CCC91C8(CC(C2(C9CC(CC2)(C)C)CO1)O)C)C)C)C(=O)O)O)CO)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3OC4C(C(C(C(O4)CO)OC5C(C(C(CO5)O)O)O)O)O)OC6CCC7(C(C6(C)C)CCC8(C7CCC91C8(CC(C2(C9CC(CC2)(C)C)CO1)O)C)C)C)C(=O)O)O)CO)O)O)O)O)O
• InChI: InChI=1S/C59H96O27/c1-23-32(64)35(67)39(71)49(78-23)85-45-36(68)34(66)25(19-60)79-51(45)83-43-41(73)44(47(74)75)84-52(46(43)86-50-40(72)37(69)42(26(20-61)80-50)82-48-38(70)33(65)24(62)21-76-48)81-31-11-12-55(6)27(54(31,4)5)9-13-56(7)28(55)10-14-59-29-17-53(2,3)15-16-58(29,22-77-59)30(63)18-57(56,59)8/h23-46,48-52,60-73H,9-22H2,1-8H3,(H,74,75)
• InChI Key: PDCAFVYIKFVFFL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₉₆O₂₇
• Molecular Weight: 1237.40 g/mol
• Exact Mass: 1236.61389778 g/mol
• Topological Polar Surface Area (TPSA): 422.00 Ų
• XlogP: -1.00

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	95.78%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.50%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	91.81%	95.93%
CHEMBL233	P35372	Mu opioid receptor	91.49%	97.93%
CHEMBL2581	P07339	Cathepsin D	90.67%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.57%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.91%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.71%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.12%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.01%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.47%	89.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.43%	96.38%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.13%	91.24%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.92%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.94%	100.00%
CHEMBL2243	O00519	Anandamide amidohydrolase	84.17%	97.53%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	83.86%	97.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.81%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	83.51%	92.50%
CHEMBL4302	P08183	P-glycoprotein 1	83.03%	92.98%
CHEMBL325	Q13547	Histone deacetylase 1	82.94%	95.92%
CHEMBL1937	Q92769	Histone deacetylase 2	82.03%	94.75%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.71%	94.33%
CHEMBL237	P41145	Kappa opioid receptor	81.66%	98.10%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	81.47%	85.83%
CHEMBL5028	O14672	ADAM10	81.45%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.23%	93.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.68%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.53%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.01%	91.07%

Plants that contains it

• Primula veris

Cross-Links

• PubChem: 74095087
• LOTUS: LTS0146335
• wikiData: Q105206304