3,4-Methylenedioxyphenol

Details

• Internal ID: bd6fb4d7-703c-4920-8638-5b3b3f6a76ae
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: 1,3-benzodioxol-5-ol
• SMILES (Canonical): C1OC2=C(O1)C=C(C=C2)O
• SMILES (Isomeric): C1OC2=C(O1)C=C(C=C2)O
• InChI: InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2
• InChI Key: LUSZGTFNYDARNI-UHFFFAOYSA-N
• Popularity: 1,254 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₆O₃
• Molecular Weight: 138.12 g/mol
• Exact Mass: 138.031694049 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 1.20

Synonyms

• 533-31-3
• 1,3-Benzodioxol-5-ol
• 3,4-Methylenedioxyphenol
• 3,4-(Methylenedioxy)phenol
• 5-Hydroxy-1,3-benzodioxole
• 3,4-Methylendioxyphenol
• Methylene ether of oxyhydroquinone
• Phenol, 3,4-(methylenedioxy)-
• 2H-1,3-Benzodioxol-5-Ol
• benzo[d][1,3]dioxol-5-ol
• MFCD00005827
• CCRIS 1386
• 5-Benzodioxolol
• benzodioxol-5-ol
• EINECS 208-561-5
• UNII-94IEA0NV89
• NSC 59256
• Sesamol-d2
• BRN 0127405
• 94IEA0NV89
• DTXSID9021267
• ORISTAR MDP
• AI3-17298
• NSC-59256
• CHEBI:9126
• DTXCID101267
• HSDB 8495
• 1,3-Benzodioxol-5-ol (Sesamol)
• 5-19-02-00532 (Beilstein Handbook Reference)
• 1,2,4-Benzenetriol methylene ether
• 4-hydroxy-1,2-methylenedioxybenzene
• sesamol lithium
• sesamol sodium
• sesamol, ion (1+)
• sesamol titanium (+4)
• BZX
• Sesamol, 98%
• 3ao1
• 1,3-dioxaindan-5-ol
• 4,5-methylenedioxyphenol
• 3,4-methylendioxy-phenol
• benzo[1,3]dioxol-5-ol
• 3,4-methylenedioxy phenol
• 3,4-methylenedioxy-phenol
• 1, 3-Benzodioxol-5-ol
• 3,4 Methylenedioxy Phenol
• (3,4-methylenedioxy)phenol
• Sesamol, analytical standard
• Phenol,4-(methylenedioxy)-
• SCHEMBL20959
• 5-Hydroxybenzo[1,3]dioxole
• 3,4-(Methylenedioxy)-Phenol
• 5-hydroxy-1,3-benzodioxolane
• 5-hydroxy-benzo[1.3]dioxole
• 5-Hydroxy-1, 3-benzodioxole
• 3, 4- (methylenedioxy)phenol
• 5-hydroxylbenzo[1,3]dioxolane
• 1,3-Benzodioxol-5-ol, 9CI
• CHEMBL1517998
• BDBM36291
• WLN: T56 BO DO CHJ GQ
• BCP14043
• HY-N1417
• NSC59256
• Tox21_201211
• BBL027539
• s3626
• STK568334
• Sesamol, purum, >=98.0% (GC)
• AKOS005493905
• CCG-266144
• GF-0128
• LS-2149
• SDCCGMLS-0066221.P001
• 3,4-METHYLENEDIOXYPHENOL [INCI]
• NCGC00091628-01
• NCGC00091628-02
• NCGC00258763-01
• AC-11668
• AC-35089
• CAS-533-31-3
• Sesamol, Vetec(TM) reagent grade, 98%
• SY015819
• CS-0016841
• FT-0614403
• S0418
• EN300-19382
• A25062
• Q418080
• SR-01000944738
• SR-01000944738-1
• W-105747
• F0001-1376
• Z104473678
• InChI=1/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H
• 5-Hydroxy-1,3-benzodioxole;5-Benzodioxolol;3,4-Methylendioxyphenol;3,4-methylenedioxyphenoL;3,4-(Methylenedioxy)phenol, sesamoL;1,3-Benzodioxol-5-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL340	P08684	Cytochrome P450 3A4	15848.9 nM; 15848.9 nM	Potency; Potency	via CMAUP; via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.48%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.65%	94.45%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	89.96%	94.80%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	89.12%	93.24%
CHEMBL4208	P20618	Proteasome component C5	82.76%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.39%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.28%	95.56%
CHEMBL2581	P07339	Cathepsin D	81.29%	98.95%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	80.77%	82.67%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.14%	93.40%

Plants that contains it

• Asarum sieboldii
• Eleutherococcus nodiflorus
• Eleutherococcus senticosus
• Eleutherococcus sessiliflorus
• Hyptis tomentosa
• Paulownia tomentosa
• Piper longum
• Sesamum indicum

Cross-Links

• PubChem: 68289
• NPASS: NPC247871
• ChEMBL: CHEMBL1517998
• LOTUS: LTS0117322
• wikiData: Q418080