1-[(3R,4R)-3,4,7-trihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone

Details

• Internal ID: 371f67b9-c273-4ffc-8806-950a2e8b3006
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 1-[(3R,4R)-3,4,7-trihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone
• SMILES (Canonical): CC(=O)C1=C(C=C2C(=C1)C(C(C(O2)(C)C)O)O)O
• SMILES (Isomeric): CC(=O)C1=C(C=C2C(=C1)[C@H]([C@H](C(O2)(C)C)O)O)O
• InChI: InChI=1S/C13H16O5/c1-6(14)7-4-8-10(5-9(7)15)18-13(2,3)12(17)11(8)16/h4-5,11-12,15-17H,1-3H3/t11-,12-/m1/s1
• InChI Key: VUPPIEZLVWZMRF-VXGBXAGGSA-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): 87.00 Ų
• XlogP: 0.70

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	98.88%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.95%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.94%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.76%	89.00%
CHEMBL2581	P07339	Cathepsin D	85.52%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.69%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	83.59%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	82.80%	94.73%

Plants that contains it

• Helianthella quinquenervis

Cross-Links

• PubChem: 12102861
• LOTUS: LTS0109621
• wikiData: Q105297365