5-(Trideca-4,7-dien-1-YL)benzene-1,3-diol

Details

• Internal ID: 9e4e2709-484c-48bf-96fa-31bc5a1dfa3a
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 5-trideca-4,7-dienylbenzene-1,3-diol
• SMILES (Canonical): CCCCCC=CCC=CCCCC1=CC(=CC(=C1)O)O
• SMILES (Isomeric): CCCCCC=CCC=CCCCC1=CC(=CC(=C1)O)O
• InChI: InChI=1S/C19H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-14-18(20)16-19(21)15-17/h6-7,9-10,14-16,20-21H,2-5,8,11-13H2,1H3
• InChI Key: DWGFCVWXMWMPHS-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₂
• Molecular Weight: 288.40 g/mol
• Exact Mass: 288.208930132 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 6.30

Synonyms

• 865244-95-7
• SCHEMBL21824308
• DTXSID70833362

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	97.75%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.86%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.49%	92.08%
CHEMBL240	Q12809	HERG	94.40%	89.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.81%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.94%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.27%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.74%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	85.73%	94.73%
CHEMBL1781	P11387	DNA topoisomerase I	81.95%	97.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.32%	100.00%

Plants that contains it

• Lithraea molleoides

Cross-Links

• PubChem: 71413856
• LOTUS: LTS0210829
• wikiData: Q82820059