Symplocososide N

Details

• Internal ID: a2ba8484-6a5e-423e-8cc7-80e8ddfb0386
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-10-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CCC(C)C(=O)OC1C(C(CC2C1(C(C(C3(C2=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)O)O)CO)(C)C)OC(=O)C=CC8=CC=CC=C8
• SMILES (Isomeric): CCC(C)C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H]([C@@H]([C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)O)O)CO)(C)C)OC(=O)/C=C/C8=CC=CC=C8
• InChI: InChI=1S/C56H82O19/c1-10-27(2)48(69)75-46-45(72-35(59)19-16-28-14-12-11-13-15-28)51(3,4)24-30-29-17-18-33-53(7)22-21-34(52(5,6)32(53)20-23-54(33,8)55(29,9)43(65)44(66)56(30,46)26-58)71-50-42(39(63)38(62)41(73-50)47(67)68)74-49-40(64)37(61)36(60)31(25-57)70-49/h11-17,19,27,30-34,36-46,49-50,57-58,60-66H,10,18,20-26H2,1-9H3,(H,67,68)/b19-16+/t27?,30-,31+,32-,33+,34-,36+,37-,38-,39-,40+,41-,42+,43-,44+,45-,46-,49-,50+,53-,54+,55-,56-/m0/s1
• InChI Key: VWGRQOQBKGDNRR-YJIUYGCQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₈₂O₁₉
• Molecular Weight: 1059.20 g/mol
• Exact Mass: 1058.54503038 g/mol
• Topological Polar Surface Area (TPSA): 309.00 Ų
• XlogP: 5.40

Synonyms

• RefChem:186959
• 918300-71-7
• (2S,3S,4S,5R,6R)-6-(((3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-10-((E)-3-phenylprop-2-enoyl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-3,4-dihydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxane-2-carboxylic acid
• (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-10-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• CHEMBL509000

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	99.08%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	98.61%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.70%	95.56%
CHEMBL2581	P07339	Cathepsin D	96.56%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.88%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.58%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.31%	93.56%
CHEMBL5028	O14672	ADAM10	89.61%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.34%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.81%	95.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.77%	94.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.69%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.41%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.76%	95.89%
CHEMBL4302	P08183	P-glycoprotein 1	86.41%	92.98%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	86.29%	94.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.97%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	85.70%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.36%	99.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.30%	96.61%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.30%	92.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.72%	97.14%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	82.35%	91.65%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.23%	96.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.87%	89.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.76%	96.47%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.84%	95.83%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.48%	95.00%

Plants that contains it

• Symplocos paniculata

Cross-Links

• PubChem: 16099390
• NPASS: NPC329657
• ChEMBL: CHEMBL509000
• LOTUS: LTS0212783
• wikiData: Q105298082