5-Pentadeca-8,11-dienylbenzene-1,3-diol

Details

• Internal ID: 1702857e-7460-492b-bc45-4eba5e6783ff
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 5-pentadeca-8,11-dienylbenzene-1,3-diol
• SMILES (Canonical): CCCC=CCC=CCCCCCCCC1=CC(=CC(=C1)O)O
• SMILES (Isomeric): CCCC=CCC=CCCCCCCCC1=CC(=CC(=C1)O)O
• InChI: InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h4-5,7-8,16-18,22-23H,2-3,6,9-15H2,1H3
• InChI Key: UFMJCOLGRWKUKO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₂
• Molecular Weight: 316.50 g/mol
• Exact Mass: 316.240230259 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 7.40

Synonyms

• 5-pentadeca-8,11-dienylbenzene-1,3-diol

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	96.83%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.46%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.62%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.93%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.16%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.94%	91.11%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	85.37%	90.75%
CHEMBL3401	O75469	Pregnane X receptor	84.50%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.68%	96.95%
CHEMBL1781	P11387	DNA topoisomerase I	80.39%	97.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.38%	91.71%
CHEMBL242	Q92731	Estrogen receptor beta	80.15%	98.35%

Plants that contains it

• Anacardium occidentale

Cross-Links

• PubChem: 54350641
• LOTUS: LTS0167453
• wikiData: Q104198164