5-[(E)-pentadec-10-enyl]benzene-1,3-diol

Details

• Internal ID: 6b6447e7-fec9-4b82-8b91-254333eee979
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 5-[(E)-pentadec-10-enyl]benzene-1,3-diol
• SMILES (Canonical): CCCCC=CCCCCCCCCCC1=CC(=CC(=C1)O)O
• SMILES (Isomeric): CCCC/C=C/CCCCCCCCCC1=CC(=CC(=C1)O)O
• InChI: InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h5-6,16-18,22-23H,2-4,7-15H2,1H3/b6-5+
• InChI Key: BGXAZEDJUHQDEM-AATRIKPKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₄O₂
• Molecular Weight: 318.50 g/mol
• Exact Mass: 318.255880323 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 8.10

Synonyms

There are no found synonyms.

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	97.68%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.32%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.17%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.18%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.15%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	87.07%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.89%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.09%	96.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.18%	100.00%
CHEMBL1781	P11387	DNA topoisomerase I	82.37%	97.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.35%	97.29%
CHEMBL242	Q92731	Estrogen receptor beta	81.27%	98.35%

Plants that contains it

• Grevillea pyramidalis

Cross-Links

• PubChem: 101304434
• LOTUS: LTS0034366
• wikiData: Q104935775