Trans-6-(1-hydroxyethyl)-3,4-dihydroxy-2,2-dimethylchromane

Details

• Internal ID: feec04bd-35f4-4f2f-8527-bd9dd2b21b5c
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: (3R,4S)-6-(1-hydroxyethyl)-2,2-dimethyl-3,4-dihydrochromene-3,4-diol
• SMILES (Canonical): CC(C1=CC2=C(C=C1)OC(C(C2O)O)(C)C)O
• SMILES (Isomeric): CC(C1=CC2=C(C=C1)OC([C@@H]([C@H]2O)O)(C)C)O
• InChI: InChI=1S/C13H18O4/c1-7(14)8-4-5-10-9(6-8)11(15)12(16)13(2,3)17-10/h4-7,11-12,14-16H,1-3H3/t7?,11-,12+/m0/s1
• InChI Key: RNNNVOIAPLFKAW-FRJORHAFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₄
• Molecular Weight: 238.28 g/mol
• Exact Mass: 238.12050905 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 0.30

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	97.75%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.94%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.64%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.49%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.48%	85.14%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	88.34%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.64%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.52%	89.00%
CHEMBL4208	P20618	Proteasome component C5	82.80%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	80.52%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585306
• LOTUS: LTS0134910
• wikiData: Q77419918