Shikonofuran C

Details

• Internal ID: 9017f864-d799-4cb5-815d-55474c97627c
• Taxonomy: Benzenoids > Phenols > Benzenediols > Hydroquinones
• IUPAC Name: [1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] 3-methylbutanoate
• SMILES (Canonical): CC(C)CC(=O)OC(CC=C(C)C)C1=COC(=C1)C2=C(C=CC(=C2)O)O
• SMILES (Isomeric): CC(C)CC(=O)OC(CC=C(C)C)C1=COC(=C1)C2=C(C=CC(=C2)O)O
• InChI: InChI=1S/C21H26O5/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/h5-7,10-12,14,19,22-23H,8-9H2,1-4H3
• InChI Key: RQSVDMLEQSPRMK-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₅
• Molecular Weight: 358.40 g/mol
• Exact Mass: 358.17802393 g/mol
• Topological Polar Surface Area (TPSA): 79.90 Ų
• XlogP: 4.90

Synonyms

• CHEMBL1946217
• BDBM50363752
• 85022-64-6

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	96.92%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.74%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.46%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.70%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.74%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	90.61%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.43%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.56%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.42%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.97%	89.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.38%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.84%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.67%	96.95%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	82.33%	83.10%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.64%	95.89%
CHEMBL3194	P02766	Transthyretin	80.61%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.53%	93.56%

Plants that contains it

• Arnebia euchroma
• Lithospermum erythrorhizon

Cross-Links

• PubChem: 5321288
• NPASS: NPC113428
• ChEMBL: CHEMBL1946217
• LOTUS: LTS0023311
• wikiData: Q104395079