Pestaloisocoumarin A

Details

• Internal ID: 18cb9fcf-b796-400d-b3d9-2e7180ef218c
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: (3R,4S)-4,8-dihydroxy-4-(hydroxymethyl)-3,7-dimethyl-3H-isochromen-1-one
• SMILES (Canonical): CC1C(C2=C(C(=C(C=C2)C)O)C(=O)O1)(CO)O
• SMILES (Isomeric): C[C@@H]1[C@](C2=C(C(=C(C=C2)C)O)C(=O)O1)(CO)O
• InChI: InChI=1S/C12H14O5/c1-6-3-4-8-9(10(6)14)11(15)17-7(2)12(8,16)5-13/h3-4,7,13-14,16H,5H2,1-2H3/t7-,12+/m1/s1
• InChI Key: NFQNYKCPTRUPNO-KRTXAFLBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₅
• Molecular Weight: 238.24 g/mol
• Exact Mass: 238.08412354 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 0.80

Synonyms

There are no found synonyms.

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	97.53%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.26%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.86%	95.56%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	85.26%	85.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.55%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.80%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.66%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	81.89%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.59%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590452
• LOTUS: LTS0203924
• wikiData: Q105178622