Pestalotiollide A

Details

• Internal ID: 3cf9aa40-8862-4eea-9c51-f27669525755
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
• IUPAC Name: 2-[(1R,2S)-1,2-dihydroxy-3-methylbut-3-enyl]-6-hydroxy-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one
• InChI: InChI=1S/C21H22O7/c1-10(2)17(23)18(24)13-5-6-15-16(20(13)26-4)21(25)27-9-12-7-11(3)8-14(22)19(12)28-15/h5-8,17-18,22-24H,1,9H2,2-4H3/t17-,18+/m0/s1
• InChI Key: HHLSDNCZICXJDV-ZWKOTPCHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂O₇
• Molecular Weight: 386.40 g/mol
• Exact Mass: 386.13655304 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 2.60

Synonyms

• 2-[(1R,2S)-1,2-dihydroxy-3-methylbut-3-enyl]-6-hydroxy-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one
• 2-((1R,2S)-1,2-dihydroxy-3-methylbut-3-enyl)-6-hydroxy-1-methoxy-8-methyl-10H-benzo(b)(1,5)benzodioxocin-12-one
• RefChem:172013
• CHEBI:214715

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	99.33%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.38%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.42%	95.56%
CHEMBL2581	P07339	Cathepsin D	97.13%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	95.92%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.06%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.66%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.42%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.65%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	90.31%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.63%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.95%	94.00%
CHEMBL2535	P11166	Glucose transporter	87.48%	98.75%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.45%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.02%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	82.48%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.16%	99.17%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.48%	93.65%

Plants that contains it

• Rhizophora mucronata

Cross-Links

• PubChem: 52920649
• LOTUS: LTS0198811
• wikiData: Q77497283