(3R*,4S*)-6,8-Dihydroxy-3,4,7-trimethylisocoumarin

Details

• Internal ID: 17befeba-b6f1-4260-ae1d-25736c80a89d
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: (3R,4S)-6,8-dihydroxy-3,4,7-trimethyl-3,4-dihydroisochromen-1-one
• InChI: InChI=1S/C12H14O4/c1-5-7(3)16-12(15)10-8(5)4-9(13)6(2)11(10)14/h4-5,7,13-14H,1-3H3/t5-,7-/m1/s1
• InChI Key: WWSWVMRYHCEPFK-IYSWYEEDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₄
• Molecular Weight: 222.24 g/mol
• Exact Mass: 222.08920892 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.80

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	97.42%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.24%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.45%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.97%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	88.73%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.60%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.85%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	85.35%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.54%	99.15%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.75%	93.65%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.25%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44632078
• LOTUS: LTS0128697
• wikiData: Q77559775