Botryllamide A

Details

• Internal ID: 121fcd98-72a4-4878-bf97-2d26cf2a80cc
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: (Z)-N-[(E)-2-(3,5-dibromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enamide
• SMILES (Canonical): COC1=C(C=C(C=C1Br)C=CNC(=O)C(=CC2=CC=C(C=C2)O)OC)Br
• SMILES (Isomeric): COC1=C(C=C(C=C1Br)/C=C/NC(=O)/C(=C/C2=CC=C(C=C2)O)/OC)Br
• InChI: InChI=1S/C19H17Br2NO4/c1-25-17(11-12-3-5-14(23)6-4-12)19(24)22-8-7-13-9-15(20)18(26-2)16(21)10-13/h3-11,23H,1-2H3,(H,22,24)/b8-7+,17-11-
• InChI Key: VIVASROQEPDEJV-HQFFKOPYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₇Br₂NO₄
• Molecular Weight: 483.10 g/mol
• Exact Mass: 482.95038 g/mol
• Topological Polar Surface Area (TPSA): 67.80 Ų
• XlogP: 4.80

Synonyms

• Botryllamide A, 1
• CHEMBL511679
• SCHEMBL3763249
• US8470888, Botryllamide A
• BDBM32617

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	96.86%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.69%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.60%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.26%	96.00%
CHEMBL4208	P20618	Proteasome component C5	88.69%	90.00%
CHEMBL2535	P11166	Glucose transporter	87.55%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.84%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.40%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	83.52%	94.73%
CHEMBL2581	P07339	Cathepsin D	82.78%	98.95%
CHEMBL4015	P41597	C-C chemokine receptor type 2	82.29%	98.57%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.85%	96.09%
CHEMBL242	Q92731	Estrogen receptor beta	80.93%	98.35%

Plants that contains it

• Hypericum brasiliense

Cross-Links

• PubChem: 10254699
• LOTUS: LTS0239426
• wikiData: Q105188488