Daryamide E

Details

• Internal ID: e8d63f77-95d4-488d-877d-8f1dbfe73c67
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (2E,4E)-N-[(1S,2R,5R,6S)-5-(3-amino-3-oxopropyl)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-6-methylhepta-2,4-dienamide
• SMILES (Canonical): CC(C)C=CC=CC(=O)NC1=CC(C2C(C1O)O2)(CCC(=O)N)O
• SMILES (Isomeric): CC(C)/C=C/C=C/C(=O)NC1=C[C@@]([C@@H]2[C@H]([C@@H]1O)O2)(CCC(=O)N)O
• InChI: InChI=1S/C17H24N2O5/c1-10(2)5-3-4-6-13(21)19-11-9-17(23,8-7-12(18)20)16-15(24-16)14(11)22/h3-6,9-10,14-16,22-23H,7-8H2,1-2H3,(H2,18,20)(H,19,21)/b5-3+,6-4+/t14-,15+,16+,17-/m1/s1
• InChI Key: WNZGVFZSAFOJKG-MVXXACGBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄N₂O₅
• Molecular Weight: 336.40 g/mol
• Exact Mass: 336.16852187 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: -0.90

Synonyms

• (2E,4E)-N-[(1S,2R,5R,6S)-5-(3-amino-3-oxopropyl)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-6-methylhepta-2,4-dienamide
• (2E,4E)-N-((1S,2R,5R,6S)-5-(3-amino-3-oxopropyl)-2,5-dihydroxy-7-oxabicyclo(4.1.0)hept-3-en-3-yl)-6-methylhepta-2,4-dienamide
• RefChem:130978
• CHEBI:207085

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	97.68%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.01%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.80%	94.45%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	92.76%	83.10%
CHEMBL221	P23219	Cyclooxygenase-1	92.46%	90.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.06%	89.34%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.37%	96.00%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	87.59%	80.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	87.46%	85.30%
CHEMBL3401	O75469	Pregnane X receptor	86.90%	94.73%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.84%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.21%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.13%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.92%	99.17%
CHEMBL299	P17252	Protein kinase C alpha	82.58%	98.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.96%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132967480
• LOTUS: LTS0083684
• wikiData: Q105309378