Symplocososide P

Details

• Internal ID: 6e962bab-6f8f-42f0-8f44-59734ccf9069
• 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)-10-benzoyloxy-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]-4-acetyloxy-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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)OC7C(C(C(O7)CO)O)O)OC(=O)C)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)O)CO)(C)C)OC(=O)C9=CC=CC=C9
• 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[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)OC(=O)C)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)C9=CC=CC=C9
• InChI: InChI=1S/C61H90O24/c1-11-27(2)51(75)85-49-48(84-52(76)29-15-13-12-14-16-29)56(4,5)23-31-30-17-18-35-58(8)21-20-36(57(6,7)34(58)19-22-59(35,9)60(30,10)46(71)47(72)61(31,49)26-64)80-55-45(83-54-41(70)39(68)37(66)32(24-62)78-54)43(77-28(3)65)42(44(82-55)50(73)74)81-53-40(69)38(67)33(25-63)79-53/h12-17,27,31-49,53-55,62-64,66-72H,11,18-26H2,1-10H3,(H,73,74)/t27?,31-,32+,33-,34-,35+,36-,37+,38-,39-,40+,41+,42-,43-,44-,45+,46-,47+,48-,49-,53-,54-,55+,58-,59+,60-,61-/m0/s1
• InChI Key: KVGBTCLZIJIZOM-SQSZGAPHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₉₀O₂₄
• Molecular Weight: 1207.30 g/mol
• Exact Mass: 1206.58220373 g/mol
• Topological Polar Surface Area (TPSA): 374.00 Ų
• XlogP: 4.00

Synonyms

• RefChem:186961
• 918300-73-9
• (2S,3S,4S,5R,6R)-6-(((3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-benzoyloxy-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)-4-acetyloxy-3-((2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy-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)-10-benzoyloxy-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]-4-acetyloxy-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• CHEMBL502899

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
CHEMBL221	P23219	Cyclooxygenase-1	98.39%	90.17%
CHEMBL2581	P07339	Cathepsin D	98.21%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.26%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.01%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.63%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.61%	86.33%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	92.07%	91.65%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.30%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.04%	96.21%
CHEMBL226	P30542	Adenosine A1 receptor	88.53%	95.93%
CHEMBL5028	O14672	ADAM10	87.97%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.78%	97.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.74%	93.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.51%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.30%	99.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.60%	96.61%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.01%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.82%	92.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.80%	94.08%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.21%	95.83%
CHEMBL4208	P20618	Proteasome component C5	82.78%	90.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.70%	91.07%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.79%	96.47%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.40%	99.23%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.00%	95.71%

Plants that contains it

• Symplocos paniculata

Cross-Links

• PubChem: 16099391
• NPASS: NPC329960
• ChEMBL: CHEMBL502899
• LOTUS: LTS0155707
• wikiData: Q105146508