(3R,4R)-4,7,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one

Details

• Internal ID: f444c657-fa01-415e-97a4-f94245b3881a
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: (3R,4R)-4,7,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one
• InChI: InChI=1S/C10H10O5/c1-4-8(12)5-2-3-6(11)9(13)7(5)10(14)15-4/h2-4,8,11-13H,1H3/t4-,8+/m1/s1
• InChI Key: AWJLARVNMUSPPN-VHWMUFPASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀O₅
• Molecular Weight: 210.18 g/mol
• Exact Mass: 210.05282342 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 1.00

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	97.23%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.77%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.21%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.01%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.26%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.24%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.86%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.55%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	85.24%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.17%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.09%	94.45%

Plants that contains it

• Cordiera macrophylla

Cross-Links

• PubChem: 38354929
• LOTUS: LTS0223730
• wikiData: Q104920076