(3R)-8-hydroxy-6,7-dimethoxy-3,5-dimethyl-3,4-dihydroisochromen-1-one

Details

• Internal ID: 28a0168f-e057-4bce-8396-bbc191224d41
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: (3R)-8-hydroxy-6,7-dimethoxy-3,5-dimethyl-3,4-dihydroisochromen-1-one
• SMILES (Canonical): CC1CC2=C(C(=C(C(=C2C(=O)O1)O)OC)OC)C
• SMILES (Isomeric): C[C@@H]1CC2=C(C(=C(C(=C2C(=O)O1)O)OC)OC)C
• InChI: InChI=1S/C13H16O5/c1-6-5-8-7(2)11(16-3)12(17-4)10(14)9(8)13(15)18-6/h6,14H,5H2,1-4H3/t6-/m1/s1
• InChI Key: LVZVMJLTKBFNHU-ZCFIWIBFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₅
• Molecular Weight: 252.26 g/mol
• Exact Mass: 252.09977361 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 2.70

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.28%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.50%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	92.55%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.66%	99.23%
CHEMBL2581	P07339	Cathepsin D	86.71%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.43%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.26%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.24%	85.14%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	80.22%	98.21%

Plants that contains it

• Theobroma sylvestris

Cross-Links

• PubChem: 162820576
• LOTUS: LTS0091260
• wikiData: Q105158159