(5S,6S)-3,5-dihydroxy-6-methyl-6,7-dihydro-5H-1-benzofuran-4-one

Details

• Internal ID: dbb1dcce-3816-4791-8bc2-0ae40a13baea
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: (5S,6S)-3,5-dihydroxy-6-methyl-6,7-dihydro-5H-1-benzofuran-4-one
• SMILES (Canonical): CC1CC2=C(C(=CO2)O)C(=O)C1O
• SMILES (Isomeric): C[C@H]1CC2=C(C(=CO2)O)C(=O)[C@H]1O
• InChI: InChI=1S/C9H10O4/c1-4-2-6-7(5(10)3-13-6)9(12)8(4)11/h3-4,8,10-11H,2H2,1H3/t4-,8-/m0/s1
• InChI Key: IZIUQTMGHIWCOB-NVNXEXLPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀O₄
• Molecular Weight: 182.17 g/mol
• Exact Mass: 182.05790880 g/mol
• Topological Polar Surface Area (TPSA): 70.70 Ų
• XlogP: 1.20

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	97.03%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.62%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.63%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.46%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	83.02%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.89%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.45%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.98%	90.71%

Plants that contains it

• Clinopodium ashei
• Plectranthus grandidentatus

Cross-Links

• PubChem: 163068036
• LOTUS: LTS0191538
• wikiData: Q105347929