(3R,4S)-4,8-dihydroxy-5-(hydroxymethyl)-3-methylisochroman-1-one

Details

• Internal ID: 2df03cf4-3433-4c19-81f6-c78d2d7eeed6
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: (3R,4R)-4,8-dihydroxy-5-(hydroxymethyl)-3-methyl-3,4-dihydroisochromen-1-one
• SMILES (Canonical): CC1C(C2=C(C=CC(=C2C(=O)O1)O)CO)O
• SMILES (Isomeric): C[C@@H]1[C@@H](C2=C(C=CC(=C2C(=O)O1)O)CO)O
• InChI: InChI=1S/C11H12O5/c1-5-10(14)8-6(4-12)2-3-7(13)9(8)11(15)16-5/h2-3,5,10,12-14H,4H2,1H3/t5-,10+/m1/s1
• InChI Key: ZHWRNRQCZZTGIO-FWOIEVBISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₅
• Molecular Weight: 224.21 g/mol
• Exact Mass: 224.06847348 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 0.40

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	97.76%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.78%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.14%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.96%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	85.53%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.16%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.96%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.44%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.65%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	81.41%	91.49%

Plants that contains it

• Digitalis ferruginea
• Rubia yunnanensis

Cross-Links

• PubChem: 139591347
• LOTUS: LTS0077117
• wikiData: Q105143641