3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a,6-diol

Details

• Internal ID: cfe9fe39-0739-4719-b392-9bbcd797c41f
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a,6-diol
• SMILES (Canonical): C1CC2(CCOC2CC1O)O
• SMILES (Isomeric): C1CC2(CCOC2CC1O)O
• InChI: InChI=1S/C8H14O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h6-7,9-10H,1-5H2
• InChI Key: BMCMOTVWVYIGFM-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₄O₃
• Molecular Weight: 158.19 g/mol
• Exact Mass: 158.094294304 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: -0.30

Synonyms

• 165197-71-7
• CID 91895369

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	91.51%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.18%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	88.17%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.47%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.03%	92.94%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.25%	85.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.09%	96.09%
CHEMBL238	Q01959	Dopamine transporter	81.91%	95.88%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.91%	100.00%

Plants that contains it

• Clerodendrum indicum
• Millingtonia hortensis

Cross-Links

• PubChem: 73082982
• LOTUS: LTS0148743
• wikiData: Q104938320