Thromboxane B2

Details

• Internal ID: ca2db331-c973-43c3-a589-83349130f246
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Thromboxanes
• IUPAC Name: (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid
• InChI: InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1
• InChI Key: XNRNNGPBEPRNAR-JQBLCGNGSA-N
• Popularity: 9,976 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₆
• Molecular Weight: 370.50 g/mol
• Exact Mass: 370.23553880 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 2.40

Synonyms

• 54397-85-2
• TXB2
• CHEBI:28728
• (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid
• 9S,11,15S-trihydroxy-thromboxa-5Z,13E-dien-1-oic acid
• 63783-09-5
• UNII-V94M3R26ZV
• PG Thromboxane B2
• TXB2 (Thromboxane B2)
• SCHEMBL38223
• BML2-B07
• CHEMBL1552426
• BDBM82210
• DTXSID60903947
• XNRNNGPBEPRNAR-JQBLCGNGSA-N
• HMS3648N08
• LMFA03030002
• AKOS040758541
• SMP1_000294
• Thromboxa-5,13-dien-1-oic acid, 9,11,15-trihydroxy-, (5Z,9alpha,13E,15S)-
• NCGC00161306-01
• AS-78188
• CAS_54397-85-2
• HY-113331
• CS-0059625
• SR-01000946531
• Q3009646
• SR-01000946531-1
• (5Z,13E,15S)-9alpha,11,15-trihydroxythromboxa-5,13-dien-1-oic acid
• 5-Heptenoic acid, 7-(tetrahydro-4,6-dihydroxy-2-(3-hydroxy-1-octenyl)-2H-pyran-3-yl)-, (2R-(2alpha(1E,3S*),3beta(Z),4beta,6alpha))-
• 5-Heptenoic acid, 7-[(2R,3S,4S)-tetrahydro-4,6-dihydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-pyran-3-yl]-, (5Z)-rel-
• 5-Heptenoicacid,7-[(2R,3S,4S)-tetrahydro-4,6-dihydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-pyran-3-yl]-,(5Z)-rel-

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
CHEMBL3060	Q9Y345	Glycine transporter 2	97.58%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.15%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.63%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.57%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.56%	93.56%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	89.46%	96.00%
CHEMBL340	P08684	Cytochrome P450 3A4	88.78%	91.19%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.69%	92.08%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.18%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.39%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.02%	100.00%
CHEMBL1781	P11387	DNA topoisomerase I	85.48%	97.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.23%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.77%	96.47%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.68%	96.95%
CHEMBL5255	O00206	Toll-like receptor 4	83.84%	92.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.74%	97.25%
CHEMBL299	P17252	Protein kinase C alpha	83.36%	98.03%
CHEMBL221	P23219	Cyclooxygenase-1	83.03%	90.17%
CHEMBL230	P35354	Cyclooxygenase-2	82.94%	89.63%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.75%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	82.66%	94.73%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.70%	92.32%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.31%	89.50%
CHEMBL2514	O95665	Neurotensin receptor 2	81.29%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.89%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.86%	93.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.66%	82.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5283137
• LOTUS: LTS0079939
• wikiData: Q3009646