5-[16-(3,5-Dihydroxyphenyl)hexadeca-7,10-dienyl]benzene-1,3-diol

Details

• Internal ID: dbf342eb-1bcc-4bfd-8eed-ce9e44ce7b25
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 5-[16-(3,5-dihydroxyphenyl)hexadeca-7,10-dienyl]benzene-1,3-diol
• SMILES (Canonical): C1=C(C=C(C=C1O)O)CCCCCCC=CCC=CCCCCCC2=CC(=CC(=C2)O)O
• SMILES (Isomeric): C1=C(C=C(C=C1O)O)CCCCCCC=CCC=CCCCCCC2=CC(=CC(=C2)O)O
• InChI: InChI=1S/C28H38O4/c29-25-17-23(18-26(30)21-25)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-24-19-27(31)22-28(32)20-24/h1,3-4,6,17-22,29-32H,2,5,7-16H2
• InChI Key: INNVZBQBNNATQV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₈O₄
• Molecular Weight: 438.60 g/mol
• Exact Mass: 438.27700969 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 8.70

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
CHEMBL3060	Q9Y345	Glycine transporter 2	94.64%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.67%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.54%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.53%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.53%	86.33%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	81.46%	83.57%
CHEMBL233	P35372	Mu opioid receptor	81.06%	97.93%
CHEMBL3401	O75469	Pregnane X receptor	80.80%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.60%	92.08%

Plants that contains it

• Grevillea glauca
• Grevillea robusta
• Montanoa tomentosa

Cross-Links

• PubChem: 162906660
• LOTUS: LTS0172093
• wikiData: Q105150499