Prostaglandin B3

Details

• Internal ID: 29d1b24a-fa6b-4949-8f4d-9fa26effd650
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
• IUPAC Name: (Z)-7-[2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid
• SMILES (Canonical): CCC=CCC(C=CC1=C(C(=O)CC1)CC=CCCCC(=O)O)O
• SMILES (Isomeric): CC/C=C\C[C@@H](/C=C/C1=C(C(=O)CC1)C/C=C\CCCC(=O)O)O
• InChI: InChI=1S/C20H28O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h3-4,6-7,12,14,17,21H,2,5,8-11,13,15H2,1H3,(H,23,24)/b6-3-,7-4-,14-12+/t17-/m0/s1
• InChI Key: DQRGQQAJYRBDRP-UNBCGXALSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₄
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.19875937 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 2.70

Synonyms

• Prostaglandin B3
• 36614-32-1
• 9-oxo-15S-Hydroxy-prosta-5Z,8(12),13E,17Z-tetraen-1-oic acid
• 9-oxo-15S-hydroxy-5Z,8(12),13E,17Z-prostatetraenoic acid
• SCHEMBL22168568
• CHEBI:134511
• DQRGQQAJYRBDRP-UNBCGXALSA-N
• LMFA03010141
• (5Z,13E,15S,17Z)-15-hydroxy-9-oxoprosta-5,8(12),13,17-tetraen-1-oic acid
• Prosta-5,8(12),13,17-tetraen-1-oicacid,15-hydroxy-9-oxo-,(5Z,13E,15S,17Z)-
• (5Z)-7-{2-[(1E,3S,5Z)-3-Hydroxyocta-1,5-dien-1-yl]-5-oxocyclopent-1-en-1-yl}hept-5-enoic acid

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
CHEMBL2581	P07339	Cathepsin D	97.75%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.40%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.64%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.18%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.47%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.90%	85.14%
CHEMBL1781	P11387	DNA topoisomerase I	89.78%	97.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.26%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.97%	93.56%

Plants that contains it

• Glycine max

Cross-Links

• PubChem: 5283113
• LOTUS: LTS0076300
• wikiData: Q76293784