3,4-Dihydro-4,8-dihydroxy-3,5-dimethylisocoumarin

Details

• Internal ID: 00788812-1416-454c-9976-fbc87332aa13
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: 4,8-dihydroxy-3,5-dimethyl-3,4-dihydroisochromen-1-one
• SMILES (Canonical): CC1C(C2=C(C=CC(=C2C(=O)O1)O)C)O
• SMILES (Isomeric): CC1C(C2=C(C=CC(=C2C(=O)O1)O)C)O
• InChI: InChI=1S/C11H12O4/c1-5-3-4-7(12)9-8(5)10(13)6(2)15-11(9)14/h3-4,6,10,12-13H,1-2H3
• InChI Key: GFURKEBFQCFPFH-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₄
• Molecular Weight: 208.21 g/mol
• Exact Mass: 208.07355886 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.70

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
CHEMBL1951	P21397	Monoamine oxidase A	96.71%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.79%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.04%	95.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	91.44%	93.65%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.89%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.10%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.05%	99.23%
CHEMBL2581	P07339	Cathepsin D	89.03%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.99%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.98%	86.33%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.49%	90.93%

Plants that contains it

• Adenocarpus foliolosus

Cross-Links

• PubChem: 85837194
• LOTUS: LTS0019308
• wikiData: Q104167129