Ascotrichol A

Details

• Internal ID: 8d159e8c-b5c8-47ed-bd76-4d8f1324a606
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: (3R,4S)-4,8-dihydroxy-3-[(2R)-2-hydroxypropyl]-3,4-dihydroisochromen-1-one
• InChI: InChI=1S/C12H14O5/c1-6(13)5-9-11(15)7-3-2-4-8(14)10(7)12(16)17-9/h2-4,6,9,11,13-15H,5H2,1H3/t6-,9-,11+/m1/s1
• InChI Key: OZPPUNAJNKTRIL-CGYDSVCVSA-N
• Popularity: 2 references 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: 1.10

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
CHEMBL2581	P07339	Cathepsin D	98.18%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.58%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.39%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	92.65%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.65%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.53%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.83%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.42%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.71%	99.15%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.67%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.33%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.36%	93.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.66%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682572
• LOTUS: LTS0081240
• wikiData: Q105203996