Thalassotalamide B

Details

• Internal ID: 59a038ce-1d6e-4388-bac9-383dc581ea95
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
• IUPAC Name: N-[(Z)-3-amino-1-(4-hydroxyphenyl)-3-oxoprop-1-en-2-yl]-8-methylnonanamide
• SMILES (Canonical): CC(C)CCCCCCC(=O)NC(=CC1=CC=C(C=C1)O)C(=O)N
• SMILES (Isomeric): CC(C)CCCCCCC(=O)N/C(=C\C1=CC=C(C=C1)O)/C(=O)N
• InChI: InChI=1S/C19H28N2O3/c1-14(2)7-5-3-4-6-8-18(23)21-17(19(20)24)13-15-9-11-16(22)12-10-15/h9-14,22H,3-8H2,1-2H3,(H2,20,24)(H,21,23)/b17-13-
• InChI Key: UTRSSLHZNOOERQ-LGMDPLHJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈N₂O₃
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.20999276 g/mol
• Topological Polar Surface Area (TPSA): 92.40 Ų
• XlogP: 4.00

Synonyms

• N-[(Z)-3-amino-1-(4-hydroxyphenyl)-3-oxoprop-1-en-2-yl]-8-methylnonanamide
• N-((Z)-3-amino-1-(4-hydroxyphenyl)-3-oxoprop-1-en-2-yl)-8-methylnonanamide
• RefChem:189046
• Thalabetaotalamide B
• CHEMBL3805732
• CHEBI:227341

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	98.39%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.72%	99.17%
CHEMBL2581	P07339	Cathepsin D	95.75%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.84%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.79%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.68%	90.71%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	90.93%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.42%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.29%	94.73%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	88.24%	83.10%
CHEMBL2514	O95665	Neurotensin receptor 2	87.46%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.00%	93.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.96%	89.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.37%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.29%	97.21%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.16%	85.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.59%	93.10%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.16%	97.29%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	80.18%	97.23%

Plants that contains it

• Bruguiera gymnorhiza

Cross-Links

• PubChem: 127049818
• LOTUS: LTS0012056
• wikiData: Q105206332