Fusidienol A

Details

• Internal ID: fdfd0000-c5a2-4c51-adf4-b622735109d5
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: methyl 7-hydroxy-9-methyl-6-oxooxepino[2,3-b]chromene-5-carboxylate
• SMILES (Canonical): CC1=CC(=C2C(=C1)OC3=C(C2=O)C(=CC=CO3)C(=O)OC)O
• SMILES (Isomeric): CC1=CC(=C2C(=C1)OC3=C(C2=O)C(=CC=CO3)C(=O)OC)O
• InChI: InChI=1S/C16H12O6/c1-8-6-10(17)13-11(7-8)22-16-12(14(13)18)9(15(19)20-2)4-3-5-21-16/h3-7,17H,1-2H3
• InChI Key: SEBVTYCKKTZQMP-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₆
• Molecular Weight: 300.26 g/mol
• Exact Mass: 300.06338810 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 2.80

Synonyms

• Fusidienol A
• SCHEMBL8815362
• BDBM50518786
• NSC793372
• NSC-793372
• 187805-52-3

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	97.46%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.50%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.71%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.75%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.44%	89.00%
CHEMBL2581	P07339	Cathepsin D	87.36%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.05%	95.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.96%	93.65%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.53%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.35%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.22%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	84.42%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.15%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.78%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	82.31%	91.19%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.85%	94.80%
CHEMBL230	P35354	Cyclooxygenase-2	81.37%	89.63%
CHEMBL3194	P02766	Transthyretin	80.89%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9882772
• LOTUS: LTS0201671
• wikiData: Q104197208