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2,6-dimethoxy-p-benzoquinone
- Family: Plantae - Leguminosae/Fabaceae
- Kingdom: Plantae
-
Class: Quinone
- Subclass: Benzoquinone
| Canonical Smiles | COC1=CC(=O)C=C(C1=O)OC |
|---|---|
| InChI | InChI=1S/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3 |
| InChIKey | OLBNOBQOQZRLMP-UHFFFAOYSA-N |
| Formula | C8H8O4 |
| HBA | 4 |
| HBD | 0 |
| MW | 168.15 |
| Rotatable Bonds | 2 |
| TPSA | 52.6 |
| LogP | 0.2 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.25 |
| Exact Mass | 168.04 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Plumeria rubra | Apocynaceae | Plantae | 62097 |
| 2 | Gilbertiodendron dewevrei | Caesalpinioideae | Plantae | 162777 |
| 3 | Garcinia epunctata | Guttiferae | Plantae | 2708839 |
| 4 | Senna alata | Leguminosae/Fabaceae | Plantae | 53923 |
Showing of synonyms
2,6-dimethoxy-p-benzoquinone
2,6-Dimethoxy-1,4-benzoquinone
530-55-2
2,6-Dimethoxyquinone
2,6-dimethoxycyclohexa-2,5-diene-1,4-dione
2,6-Dimethoxy-p-quinone
2,5-Cyclohexadiene-1,4-dione, 2,6-dimethoxy-
NSC 24500
P-Benzoquinone, 2,6-dimethoxy-
EINECS 208-484-7
2,6-Dimethoxy-2,5-cyclohexadiene-1,4-dione
NSC-56336
UNII-1Z701W789S
NSC-24500
1Z701W789S
2,6-DMBQ
208-484-7
56336
2,6-Dimethoxybenzoquinone
2,6-Dimethoxysemiquinone anions
2,6-Dimethoxybenzo-1,4-quinone
2,6-Dimethoxysemiquinone radicals
NSC24500
MFCD00016368
Ghl.PD_Mitscher_leg0.4
MLS002207260
NSC 56336
26547-64-8
SMR001306787
P-Benzoquinone,6-dimethoxy-
2,4-dione, 2,6-dimethoxy-
DIMETHOXYBENZOQUINONE,6-
3,5-Dimethoxy-1,4-benzoquinone
3,5-Dimethoxybenzoquinone
Spectrum_000723
2, 6-Dimethoxyquinone
Maybridge1_002628
Spectrum2_000781
Spectrum3_000177
Spectrum4_001608
Spectrum5_000335
Quinone, 2,6-dimethoxy-
2,6-Dimetoxy-p-benzoquinone
2-6-DIMETHOXYQUINONE
BSPBio_001673
KBioGR_001955
KBioSS_001203
SPECTRUM200413
Cid_68262
DivK1c_001380
SCHEMBL570683
SPBio_000882
2, 6-Dimethoxy-p-benzoquinone
CHEMBL448515
BDBM80763
HMS548P10
KBio2_001203
KBio2_003771
KBio2_006339
KBio3_001173
OLBNOBQOQZRLMP-UHFFFAOYSA-
2,6-dimethoxy[1,4]benzoquinone
DTXSID80862128
HMS1922P16
2, 6-Dimethoxy-1,4-benzoquinone
2,6-dimethoxy-[1,4]benzoquinone
DIMETHOXYBENZOQUINONE,2,6-
2,6-DIMETHOXYQUINONE [MI]
HY-N1677
NSC56336
CCG-40159
AKOS015851594
FD42586
FS-4243
SDCCGMLS-0066389.P001
CDS1_000340
2,6-Dimethoxy-1,4-benzoquinone, 97%
NCGC00095215-01
NCGC00095215-02
NCGC00095215-03
NCGC00095215-04
NCI60_001958
PD002219
SY048603
DB-020224
CS-0017339
D2706
NS00006663
SR-05000002399
Q4596807
SR-05000002399-1
2,5-Cyclohexadiene-1,4-dione, 2,6-dimethoxy- (9CI)
2,5-Cyclohexadiene-1,4-dione, 2,6-dimethoxy-, radical ion(1-)
InChI=1/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3
KIA
- Fotso SC, Tadjong AT, et al. (2021). Chemical constituents and antimicrobial activities of some isolated compounds from the Cameroonian species of Senna alata ( Cassia alata L. Roxb synonym, The plant list 2013). (Leguminosae). Town Planning Review, 2021, 5, 37-43. [View]
- Stephanie DM, Stéphane FFY, et al. (2022). Dewerin and gilbertionol two new secondary metabolites from the stem bark of Gilbertiodendron dewevrei (De Wild) J. Leonard.. Natural product research,2022, 36(1), 214-222. [View] [PubMed]
- Fotso GW, Ntumy AN, et al. (2014). Epunctanone, a New Benzophenone, and Further Secondary Metabolites from Garcinia epunctata Stapf (Guttiferae). Helvetica, 2014, 97(7), 957-964. [View]
- Kuigoua GM, Kouam SF, et al. (2010). Minor secondary metabolic products from the stem bark of Plumeria rubra Linn. displaying antimicrobial activities. Planta medica,2010, 76(6), 620-625. [View] [PubMed]
Pubchem:
68262
Cas:
530-55-2
Gnps:
CCMSLIB00004716371
Zinc:
ZINC000000137119
Kegg Ligand:
C10331
Nmrshiftdb2:
20181123
Chembl:
CHEMBL448515
Pdb Ligand:
KIA
Bindingdb:
80763
CPRiL:
67718
SMILES: O=C1C=CC(=O)C=C1
Level: 0
Mol. Weight: 168.15 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.35
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.770
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.78
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.470
- Plasma Protein Binding
- 12.68
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 5.280
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.360
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.410
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.320
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 1.930
- Rat (Acute)
- 2.390
- Rat (Chronic Oral)
- 2.400
- Fathead Minnow
- 3.870
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 267.940
- Hydration Free Energy
- -8.200
- Log(D) at pH=7.4
- 0.310
- Log(P)
- -0.1
- Log S
- -1.27
- Log(Vapor Pressure)
- -2.1
- Melting Point
- 176.51
- pKa Acid
- 4.45
- pKa Basic
- 3.82
No predicted protein targets found for this compound.