Debromogrenadadiene

Details

• Internal ID: ae76fcfd-64a3-4bcc-9cee-c3a5e4e66f4d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Carbocyclic fatty acids
• IUPAC Name: [(1Z,3E)-5-acetyloxypenta-1,3-dienyl] 3-[(1S,2S)-2-heptylcyclopropyl]propanoate
• SMILES (Canonical): CCCCCCCC1CC1CCC(=O)OC=CC=CCOC(=O)C
• SMILES (Isomeric): CCCCCCC[C@H]1C[C@@H]1CCC(=O)O/C=C\C=C\COC(=O)C
• InChI: InChI=1S/C20H32O4/c1-3-4-5-6-8-11-18-16-19(18)12-13-20(22)24-15-10-7-9-14-23-17(2)21/h7,9-10,15,18-19H,3-6,8,11-14,16H2,1-2H3/b9-7+,15-10-/t18-,19-/m0/s1
• InChI Key: SCUPHZKUVOJZFO-VECWKQJSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₄
• Molecular Weight: 336.50 g/mol
• Exact Mass: 336.23005950 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 5.70

Synonyms

• Debromogrenadadien
• DTXSID501334128

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
CHEMBL240	Q12809	HERG	99.37%	89.76%
CHEMBL230	P35354	Cyclooxygenase-2	98.20%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.68%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.52%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.28%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.07%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.67%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	90.18%	97.79%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.43%	97.29%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.86%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.17%	92.86%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	87.97%	91.81%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.92%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	86.88%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	86.52%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.60%	97.21%
CHEMBL299	P17252	Protein kinase C alpha	85.44%	98.03%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.96%	92.08%
CHEMBL2581	P07339	Cathepsin D	84.11%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.23%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.72%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.74%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10544861
• LOTUS: LTS0131255
• wikiData: Q105250419