5-Pentacosenylresorcinol

Details

• Internal ID: 98b6f505-37b3-4393-9b4a-df5446a963e6
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 5-[(E)-pentacos-1-enyl]benzene-1,3-diol
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCCCCCCC=CC1=CC(=CC(=C1)O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCCCCCC/C=C/C1=CC(=CC(=C1)O)O
• InChI: InChI=1S/C31H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(32)28-31(33)27-29/h24-28,32-33H,2-23H2,1H3/b25-24+
• InChI Key: VURYBPDWGJKISB-OCOZRVBESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₄O₂
• Molecular Weight: 458.80 g/mol
• Exact Mass: 458.412380961 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 14.00

Synonyms

• SCHEMBL17938820
• SCHEMBL17938822

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	96.86%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.04%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.21%	92.08%
CHEMBL2581	P07339	Cathepsin D	95.01%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	93.09%	89.63%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.12%	96.95%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	90.94%	91.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.80%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.31%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	89.47%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	87.24%	91.49%
CHEMBL240	Q12809	HERG	86.92%	89.76%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.85%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.13%	95.56%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	83.83%	92.68%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.81%	97.21%
CHEMBL242	Q92731	Estrogen receptor beta	80.59%	98.35%

Plants that contains it

• Triticum aestivum

Cross-Links

• PubChem: 122421239
• LOTUS: LTS0080949
• wikiData: Q105297389