Pestaphthalide B

Details

• Internal ID: 2b1d29db-7d26-4c2d-9c95-9715f03f0f38
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: (3R)-5,7-dihydroxy-3-[(1S)-1-hydroxyethyl]-6-methyl-3H-2-benzofuran-1-one
• SMILES (Canonical): CC1=C(C=C2C(OC(=O)C2=C1O)C(C)O)O
• SMILES (Isomeric): CC1=C(C=C2[C@@H](OC(=O)C2=C1O)[C@H](C)O)O
• InChI: InChI=1S/C11H12O5/c1-4-7(13)3-6-8(9(4)14)11(15)16-10(6)5(2)12/h3,5,10,12-14H,1-2H3/t5-,10-/m0/s1
• InChI Key: GRSVIXWYIHCOGF-RRAGMBSWSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₅
• Molecular Weight: 224.21 g/mol
• Exact Mass: 224.06847348 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 1.30

Synonyms

• CHEMBL507399

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	96.82%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.42%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.32%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.74%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.71%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.44%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	86.85%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.92%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.72%	90.71%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	83.90%	83.10%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.86%	93.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.59%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24850094
• LOTUS: LTS0075307
• wikiData: Q75062543