Zaragozic acid B

Details

• Internal ID: 59399af3-8309-443a-a227-92ceca3596da
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: (1S,3S,4S,5R,6R,7R)-4,7-dihydroxy-1-[(E)-4-hydroxy-3,5-dimethyl-8-phenyloct-7-enyl]-6-[(6E,12E)-tetradeca-6,12-dienoyl]oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
• SMILES (Canonical): CC=CCCCCC=CCCCCC(=O)OC1C(C2(OC(C(C1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCC(C)C(C(C)CC=CC3=CC=CC=C3)O)O
• SMILES (Isomeric): C/C=C/CCCC/C=C/CCCCC(=O)O[C@@H]1[C@H]([C@]2(O[C@@H]([C@]([C@@]1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCC(C)C(C(C)C/C=C/C3=CC=CC=C3)O)O
• InChI: InChI=1S/C39H54O13/c1-4-5-6-7-8-9-10-11-12-13-17-23-29(40)50-32-31(42)37(51-33(34(43)44)38(49,35(45)46)39(32,52-37)36(47)48)25-24-27(3)30(41)26(2)19-18-22-28-20-15-14-16-21-28/h4-5,10-11,14-16,18,20-22,26-27,30-33,41-42,49H,6-9,12-13,17,19,23-25H2,1-3H3,(H,43,44)(H,45,46)(H,47,48)/b5-4+,11-10+,22-18+/t26?,27?,30?,31-,32-,33-,37+,38-,39+/m1/s1
• InChI Key: VFZAKIFLDMCTJV-NZHUAJKLSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₅₄O₁₃
• Molecular Weight: 730.80 g/mol
• Exact Mass: 730.35644177 g/mol
• Topological Polar Surface Area (TPSA): 217.00 Ų
• XlogP: 6.00

Synonyms

• 146389-61-9
• 2AF560R2HC
• CHEMBL504845
• UNII-2AF560R2HC
• ZARAGOZIC ACID B [MI]
• GTPL6061
• SCHEMBL6130350
• BDBM50292415
• HY-130331
• CS-0107332
• Q27089280
• (1R,2S,3S,5S,6R,7R)-2,6-dihydroxy-5-[(E)-4-hydroxy-3,5-dimethyl-8-phenyloct-7-enyl]-7-[(6E,12E)-tetradeca-6,12-dienoyl]oxy-4,8-dioxabicyclo[3.2.1]octane-1,2,3-tricarboxylic acid
• (1S,3S,4S,5R,6R,7R)-4,7-dihydroxy-1-((E)-4-hydroxy-3,5-dimethyl-8-phenyloct-7-en-1-yl)-6-(((6E,12E)-tetradeca-6,12-dienoyl)oxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
• (1S,3S,4S,5R,6R,7R)-4,7-dihydroxy-1-[(E)-4-hydroxy-3,5-dimethyl-8-phenyloct-7-enyl]-6-[(6E,12E)-tetradeca-6,12-dienoyl]oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
• L-GLYCERO-D-ALTRO-PENTADEC-14-EN-7-ULO-7,4-FURANOSONIC ACID, 2,7-ANHYDRO-3,4-DI-C-CARBOXY-8,9,10,12,13,14,15-HEPTADEOXY-10,12-DIMETHYL-15-PHENYL-, 5-((6E,12E)-6,12-TETRADECADIENOATE)
• L-glycero-D-altro-Pentadec-14-en-7-ulo-7,4-furanosonic acid, 2,7-anhydro-3,4-di-C-carboxy-8,9,10,12,13,14,15-heptadeoxy-10,12-dimethyl-15-phenyl-, 5-(6,12-tetradecadienoate), (5(6E,12E),7S,10xi,11xi,12xi)-

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	99.05%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.77%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	96.21%	94.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	96.02%	94.08%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.69%	96.00%
CHEMBL2581	P07339	Cathepsin D	95.33%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.21%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	94.50%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.71%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.78%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.53%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.42%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.35%	96.47%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	87.14%	94.23%
CHEMBL3401	O75469	Pregnane X receptor	85.17%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.38%	95.50%
CHEMBL5028	O14672	ADAM10	83.16%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.30%	89.00%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	81.00%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.21%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9940176
• LOTUS: LTS0081585
• wikiData: Q27089280