2,4-dihydroxy-N-(2-phenylethyl)nona-6,8-diynamide

Details

• Internal ID: a5f86bf8-e0e3-44dd-ae08-cd72774fa2f6
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: 2,4-dihydroxy-N-(2-phenylethyl)nona-6,8-diynamide
• SMILES (Canonical): C#CC#CCC(CC(C(=O)NCCC1=CC=CC=C1)O)O
• SMILES (Isomeric): C#CC#CCC(CC(C(=O)NCCC1=CC=CC=C1)O)O
• InChI: InChI=1S/C17H19NO3/c1-2-3-5-10-15(19)13-16(20)17(21)18-12-11-14-8-6-4-7-9-14/h1,4,6-9,15-16,19-20H,10-13H2,(H,18,21)
• InChI Key: SWRXBEMQXHXXBO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₉NO₃
• Molecular Weight: 285.34 g/mol
• Exact Mass: 285.13649347 g/mol
• Topological Polar Surface Area (TPSA): 69.60 Ų
• XlogP: 1.60

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	98.93%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	98.32%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.31%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.23%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.36%	95.50%
CHEMBL2039	P27338	Monoamine oxidase B	85.89%	92.51%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.01%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	84.50%	94.73%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	84.42%	96.67%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	82.81%	89.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.19%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.64%	86.33%
CHEMBL5028	O14672	ADAM10	81.30%	97.50%

Plants that contains it

• Acmella ciliata

Cross-Links

• PubChem: 162801545
• LOTUS: LTS0070220
• wikiData: Q105262845