Shikonofuran E

Details

• Internal ID: e01819ae-71be-44a3-a256-ad088f4082ee
• Taxonomy: Benzenoids > Phenols > Benzenediols > Hydroquinones
• IUPAC Name: [1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] 3-methylbut-2-enoate
• SMILES (Canonical): CC(=CCC(C1=COC(=C1)C2=C(C=CC(=C2)O)O)OC(=O)C=C(C)C)C
• SMILES (Isomeric): CC(=CCC(C1=COC(=C1)C2=C(C=CC(=C2)O)O)OC(=O)C=C(C)C)C
• InChI: InChI=1S/C21H24O5/c1-13(2)5-8-19(26-21(24)9-14(3)4)15-10-20(25-12-15)17-11-16(22)6-7-18(17)23/h5-7,9-12,19,22-23H,8H2,1-4H3
• InChI Key: MIIXCJKPPPUPOJ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄O₅
• Molecular Weight: 356.40 g/mol
• Exact Mass: 356.16237386 g/mol
• Topological Polar Surface Area (TPSA): 79.90 Ų
• XlogP: 5.10

Synonyms

• CHEMBL1944654
• BDBM50363753
• 85022-62-4

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	96.43%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.35%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.72%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.07%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.50%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	91.50%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.89%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.40%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.73%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.27%	90.71%
CHEMBL4208	P20618	Proteasome component C5	86.13%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.63%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.82%	96.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.76%	91.07%
CHEMBL3194	P02766	Transthyretin	81.31%	90.71%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.58%	97.28%

Plants that contains it

• Lithospermum erythrorhizon

Cross-Links

• PubChem: 5321290
• NPASS: NPC308799
• ChEMBL: CHEMBL1944654
• LOTUS: LTS0182855
• wikiData: Q104393184