2-[9-(4-Hydroxyphenyl)nonyl]benzene-1,3-diol

Details

• Internal ID: c515b7d0-ce79-4048-ab78-ca40be4febd7
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 2-[9-(4-hydroxyphenyl)nonyl]benzene-1,3-diol
• SMILES (Canonical): C1=CC(=C(C(=C1)O)CCCCCCCCCC2=CC=C(C=C2)O)O
• SMILES (Isomeric): C1=CC(=C(C(=C1)O)CCCCCCCCCC2=CC=C(C=C2)O)O
• InChI: InChI=1S/C21H28O3/c22-18-15-13-17(14-16-18)9-6-4-2-1-3-5-7-10-19-20(23)11-8-12-21(19)24/h8,11-16,22-24H,1-7,9-10H2
• InChI Key: GJRGOZGOAXXZFQ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₃
• Molecular Weight: 328.40 g/mol
• Exact Mass: 328.20384475 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 6.90

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	95.03%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.69%	93.99%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.91%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.27%	91.11%
CHEMBL5805	Q9NR97	Toll-like receptor 8	87.73%	96.25%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.28%	94.62%
CHEMBL3401	O75469	Pregnane X receptor	86.29%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.22%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.72%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.67%	97.21%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.96%	91.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.92%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.18%	86.33%
CHEMBL2535	P11166	Glucose transporter	80.76%	98.75%

Plants that contains it

• Myristica fragrans

Cross-Links

• PubChem: 44576027
• LOTUS: LTS0169535
• wikiData: Q105009522