Isosafrole glycol

Details

• Internal ID: 79a6d089-707e-4299-8284-04c26dd8bf79
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)propane-1,2-diol
• SMILES (Canonical): CC(C(C1=CC2=C(C=C1)OCO2)O)O
• SMILES (Isomeric): CC(C(C1=CC2=C(C=C1)OCO2)O)O
• InChI: InChI=1S/C10H12O4/c1-6(11)10(12)7-2-3-8-9(4-7)14-5-13-8/h2-4,6,10-12H,5H2,1H3
• InChI Key: YIRAEUKOPKEBHB-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₄
• Molecular Weight: 196.20 g/mol
• Exact Mass: 196.07355886 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 0.80

Synonyms

• RefChem:1052400
• Isosafrole glycol
• 62512-79-2
• 1-(2H-1,3-BENZODIOXOL-5-YL)PROPANE-1,2-DIOL
• SCHEMBL10931500
• DTXSID60978110
• YIRAEUKOPKEBHB-UHFFFAOYSA-N
• 4-(1,2-dihydroxy-propyl)-1,2-methylenedioxybenzene

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
CHEMBL4481	P35228	Nitric oxide synthase, inducible	96.05%	94.80%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.39%	96.77%
CHEMBL2581	P07339	Cathepsin D	94.50%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.91%	91.11%
CHEMBL2039	P27338	Monoamine oxidase B	93.87%	92.51%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.61%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.21%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.35%	96.09%
CHEMBL4208	P20618	Proteasome component C5	89.46%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	87.32%	90.24%
CHEMBL3401	O75469	Pregnane X receptor	86.25%	94.73%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.98%	100.00%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	84.57%	80.96%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.81%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.59%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.34%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.09%	86.33%

Plants that contains it

• Illicium dunnianum

Cross-Links

• PubChem: 6454417
• LOTUS: LTS0132576
• wikiData: Q82963448