Emeriphenolicin D

Details

• Internal ID: 9800b3ef-0d9f-4542-8775-a74e72cf05d0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 6-hydroxy-4-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]-2,3-dihydroisoindol-1-one
• SMILES (Canonical): CC(=CCCC(=CCCC(=CCOC1=C(C=C2C(=C1OC)CNC2=O)O)C)C)C
• SMILES (Isomeric): CC(=CCC/C(=C/CC/C(=C/COC1=C(C=C2C(=C1OC)CNC2=O)O)/C)/C)C
• InChI: InChI=1S/C24H33NO4/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-29-23-21(26)14-19-20(22(23)28-5)15-25-24(19)27/h8,10,12,14,26H,6-7,9,11,13,15H2,1-5H3,(H,25,27)/b17-10+,18-12+
• InChI Key: QQJUOXNBECRACA-VZRGJMDUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₃NO₄
• Molecular Weight: 399.50 g/mol
• Exact Mass: 399.24095853 g/mol
• Topological Polar Surface Area (TPSA): 67.80 Ų
• XlogP: 5.60

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.35%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.88%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.11%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.37%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	90.77%	94.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.29%	99.17%
CHEMBL4208	P20618	Proteasome component C5	90.06%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.69%	86.33%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	85.22%	92.08%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.07%	85.14%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.76%	93.10%
CHEMBL2535	P11166	Glucose transporter	84.74%	98.75%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.68%	91.03%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.35%	85.30%
CHEMBL3401	O75469	Pregnane X receptor	83.08%	94.73%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.88%	92.88%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.82%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.33%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.91%	91.07%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.52%	95.64%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.46%	92.94%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.08%	89.34%

Plants that contains it

• Aegiceras corniculatum

Cross-Links

• PubChem: 53389070
• LOTUS: LTS0236960
• wikiData: Q105225868