Symplocososide Q

Details

• Internal ID: 4dedf33e-4667-40c6-9f54-752cfb9ddbb3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: ethyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
• 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)OCC)OC7C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)O)CO)(C)C)OC(=O)C=C(C)CCC=C(C)C
• 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)OCC)O[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)O)CO)(C)C)OC(=O)/C=C(/C)\CCC=C(C)C
• InChI: InChI=1S/C64H102O23/c1-14-32(6)54(77)87-53-52(83-40(68)25-31(5)18-16-17-30(3)4)59(7,8)26-34-33-19-20-38-61(11)23-22-39(60(9,10)37(61)21-24-62(38,12)63(33,13)50(75)51(76)64(34,53)29-67)82-58-48(85-57-45(73)43(71)41(69)35(27-65)80-57)46(74)47(49(86-58)55(78)79-15-2)84-56-44(72)42(70)36(28-66)81-56/h17,19,25,32,34-39,41-53,56-58,65-67,69-76H,14-16,18,20-24,26-29H2,1-13H3/b31-25-/t32?,34-,35+,36-,37-,38+,39-,41+,42-,43-,44+,45+,46-,47-,48+,49-,50-,51+,52-,53-,56-,57-,58+,61-,62+,63-,64-/m0/s1
• InChI Key: JJEOJVCZWZVKJQ-LOCKPRQPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆₄H₁₀₂O₂₃
• Molecular Weight: 1239.50 g/mol
• Exact Mass: 1238.68118950 g/mol
• Topological Polar Surface Area (TPSA): 357.00 Ų
• XlogP: 5.70

Synonyms

• RefChem:186962
• 918300-74-0
• ethyl (2S,3S,4S,5R,6R)-6-(((3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-((2Z)-3,7-dimethylocta-2,6-dienoyl)oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-3-((2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy-4-hydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxane-2-carboxylate
• ethyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
• CHEMBL498952

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.39%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.30%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	95.73%	90.17%
CHEMBL2581	P07339	Cathepsin D	95.63%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.40%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.51%	97.25%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	92.88%	96.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.56%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	91.56%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.41%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	90.74%	94.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.53%	91.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.21%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.86%	95.89%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	86.85%	97.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.74%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.73%	96.61%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.96%	91.07%
CHEMBL5255	O00206	Toll-like receptor 4	85.83%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.21%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.87%	97.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.81%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.97%	86.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.35%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.20%	100.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.79%	82.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.63%	96.90%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.32%	96.77%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.14%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.49%	92.62%
CHEMBL5028	O14672	ADAM10	81.35%	97.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.09%	95.50%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	80.55%	91.65%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.18%	97.50%

Plants that contains it

• Symplocos paniculata

Cross-Links

• PubChem: 16099387
• NPASS: NPC329993
• ChEMBL: CHEMBL498952
• LOTUS: LTS0126448
• wikiData: Q105129598