omega-Hydroxyisodillapiole

Details

• Internal ID: be3b4b49-55e4-4f9a-8528-f6d9f9c8cc8d
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: (E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)prop-2-en-1-ol
• SMILES (Canonical): COC1=C(C2=C(C=C1C=CCO)OCO2)OC
• SMILES (Isomeric): COC1=C(C2=C(C=C1/C=C/CO)OCO2)OC
• InChI: InChI=1S/C12H14O5/c1-14-10-8(4-3-5-13)6-9-11(12(10)15-2)17-7-16-9/h3-4,6,13H,5,7H2,1-2H3/b4-3+
• InChI Key: SNICMNWLOMALIJ-ONEGZZNKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₅
• Molecular Weight: 238.24 g/mol
• Exact Mass: 238.08412354 g/mol
• Topological Polar Surface Area (TPSA): 57.20 Ų
• XlogP: 1.40

Synonyms

• CHEMBL506422
• 38971-73-2
• NSC145691
• BDBM50242108
• NSC-145691

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	98.58%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.58%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.89%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.11%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.45%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.82%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.20%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.05%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.82%	95.56%
CHEMBL4208	P20618	Proteasome component C5	83.29%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	83.01%	94.73%

Plants that contains it

• Piper hispidum

Cross-Links

• PubChem: 6241978
• LOTUS: LTS0176009
• wikiData: Q105256450