Antibiotic F01-1358B

Details

• Internal ID: 3ff22b18-92b6-489c-af1c-52204bba3a8c
• Taxonomy: Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides
• IUPAC Name: 6-[(E)-3,7-dimethyl-8-oxonon-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one
• SMILES (Canonical): CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCCC(C)C(=O)C)O
• SMILES (Isomeric): CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCCC(C)C(=O)C)O
• InChI: InChI=1S/C21H28O5/c1-12(7-6-8-13(2)15(4)22)9-10-16-19(23)18-17(11-26-21(18)24)14(3)20(16)25-5/h9,13,23H,6-8,10-11H2,1-5H3/b12-9+
• InChI Key: HRYHMFTVUSXJPA-FMIVXFBMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₅
• Molecular Weight: 360.40 g/mol
• Exact Mass: 360.19367399 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 4.80

Synonyms

• Antibiotic F01-1358B
• AKOS040736351
• 6-[(E)-3,7-Dimethyl-8-oxonon-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one
• 1095602-46-2

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	98.94%	91.11%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	98.16%	98.21%
CHEMBL2581	P07339	Cathepsin D	96.44%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.96%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.18%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.79%	99.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.11%	95.17%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	88.96%	98.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.16%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.11%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	87.57%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.98%	89.00%
CHEMBL2535	P11166	Glucose transporter	86.72%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.07%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.58%	95.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.94%	97.21%
CHEMBL340	P08684	Cytochrome P450 3A4	82.88%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.30%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.39%	90.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.34%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25159382
• LOTUS: LTS0219494
• wikiData: Q75067733