5-(12-Heptadecenyl)-resorcinol

Details

• Internal ID: 51d8f358-ee67-4e79-97dd-3634ede7cc4f
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 5-heptadec-12-enylbenzene-1,3-diol
• SMILES (Canonical): CCCCC=CCCCCCCCCCCCC1=CC(=CC(=C1)O)O
• SMILES (Isomeric): CCCCC=CCCCCCCCCCCCC1=CC(=CC(=C1)O)O
• InChI: InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h5-6,18-20,24-25H,2-4,7-17H2,1H3
• InChI Key: KDUIMXINOLVPCT-UHFFFAOYSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₈O₂
• Molecular Weight: 346.50 g/mol
• Exact Mass: 346.287180451 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 9.20

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

• Oryza sativa

Cross-Links

• PubChem: 442974
• LOTUS: LTS0030316
• wikiData: Q105139399