(2S)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-6-ol

Details

• Internal ID: ebedcb3f-be86-4c76-8b5a-43938d97442f
• Taxonomy: Organoheterocyclic compounds > Coumarans
• IUPAC Name: (2S)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-6-ol
• SMILES (Canonical): CC(=C)C1CC2=C(O1)C=C(C=C2)O
• SMILES (Isomeric): CC(=C)[C@@H]1CC2=C(O1)C=C(C=C2)O
• InChI: InChI=1S/C11H12O2/c1-7(2)10-5-8-3-4-9(12)6-11(8)13-10/h3-4,6,10,12H,1,5H2,2H3/t10-/m0/s1
• InChI Key: NUDTXQJCDWVIJC-JTQLQIEISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₂
• Molecular Weight: 176.21 g/mol
• Exact Mass: 176.083729621 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.90

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	97.58%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.73%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.22%	96.09%
CHEMBL217	P14416	Dopamine D2 receptor	90.09%	95.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.54%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.84%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.58%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.46%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.69%	86.33%
CHEMBL2581	P07339	Cathepsin D	81.50%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	81.05%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.46%	99.17%
CHEMBL4208	P20618	Proteasome component C5	80.27%	90.00%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	80.11%	96.39%

Plants that contains it

• Newbouldia laevis

Cross-Links

• PubChem: 163092912
• LOTUS: LTS0039763
• wikiData: Q105185821