2-[(3R)-3-hydroxy-3,7-dimethyloct-6-enyl]benzene-1,4-diol

Details

• Internal ID: 8c7c08da-6b91-4311-abe2-1467dafc6e29
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylated hydroquinones
• IUPAC Name: 2-[(3R)-3-hydroxy-3,7-dimethyloct-6-enyl]benzene-1,4-diol
• SMILES (Canonical): CC(=CCCC(C)(CCC1=C(C=CC(=C1)O)O)O)C
• SMILES (Isomeric): CC(=CCC[C@](C)(CCC1=C(C=CC(=C1)O)O)O)C
• InChI: InChI=1S/C16H24O3/c1-12(2)5-4-9-16(3,19)10-8-13-11-14(17)6-7-15(13)18/h5-7,11,17-19H,4,8-10H2,1-3H3/t16-/m1/s1
• InChI Key: YCQASRKFQYMOAM-MRXNPFEDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₃
• Molecular Weight: 264.36 g/mol
• Exact Mass: 264.17254462 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 3.70

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.11%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.51%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.25%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.19%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.35%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.00%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.07%	96.09%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.58%	83.57%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.26%	90.93%

Plants that contains it

• Mesua ferrea

Cross-Links

• PubChem: 162946344
• LOTUS: LTS0220051
• wikiData: Q105304405