(14S)-14-hydroxy-1-(2,4,6-trihydroxyphenyl)hexadecan-1-one

Details

• Internal ID: 757e2b01-3d75-491f-80a0-812b75e94170
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: (14S)-14-hydroxy-1-(2,4,6-trihydroxyphenyl)hexadecan-1-one
• SMILES (Canonical): CCC(CCCCCCCCCCCCC(=O)C1=C(C=C(C=C1O)O)O)O
• SMILES (Isomeric): CC[C@@H](CCCCCCCCCCCCC(=O)C1=C(C=C(C=C1O)O)O)O
• InChI: InChI=1S/C22H36O5/c1-2-17(23)13-11-9-7-5-3-4-6-8-10-12-14-19(25)22-20(26)15-18(24)16-21(22)27/h15-17,23-24,26-27H,2-14H2,1H3/t17-/m0/s1
• InChI Key: SMDCHEDACIHOPM-KRWDZBQOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₆O₅
• Molecular Weight: 380.50 g/mol
• Exact Mass: 380.25627424 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 6.70

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.97%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.52%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.90%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.45%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.02%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	85.81%	94.73%
CHEMBL1929	P47989	Xanthine dehydrogenase	83.53%	96.12%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.52%	95.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.11%	95.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.45%	89.00%
CHEMBL4581	P52732	Kinesin-like protein 1	80.21%	93.18%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162908393
• LOTUS: LTS0163517
• wikiData: Q105255849