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Fumigatin
- Family: Fungi - Trichocomaceae
- Kingdom: Fungi
-
Class: Quinone
- Subclass: Benzoquinone
| Canonical Smiles | COC1=C(O)C(=O)C(=CC1=O)C |
|---|---|
| InChI | InChI=1S/C8H8O4/c1-4-3-5(9)8(12-2)7(11)6(4)10/h3,11H,1-2H3 |
| InChIKey | GSNBWTFAGXSQCO-UHFFFAOYSA-N |
| Formula | C8H8O4 |
| HBA | 4 |
| HBD | 1 |
| MW | 168.15 |
| Rotatable Bonds | 1 |
| TPSA | 63.6 |
| LogP | 0.5 |
| 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 | Aspergillus ochraceus | Trichocomaceae | Fungi | 40380 |
Showing of synonyms
Fumigatin
484-89-9
3-hydroxy-2-methoxy-5-methylcyclohexa-2,5-diene-1,4-dione
6-hydroxy-5-methoxy-p-toluquinone
UNII-D4Y1CD8EH8
D4Y1CD8EH8
3-demethylubiquinone 0
FUMIGATIN [MI]
3-Hydroxy-2-methoxy-5-methyl-2,5-cyclohexadiene-1,4-dione
3-hydroxy-2-methoxy-5-methyl-p-benzoquinone
CHEBI:146171
DTXSID10197516
3-HYDROXY-4-METHOXY-2,5-TOLUQUINONE
3-hydroxy-2-methoxy-5-methyl-1,4-benzoquinone
2,5-Cyclohexadiene-1,4-dione, 3-hydroxy-2-methoxy-5-methyl-
DTXCID70120007
SCHEMBL1915628
Q27276098
- Attia E, Farouk H, et al. (2020). Antimicrobial and extracellular oxidative enzyme activities of endophytic fungi isolated from alfalfa (Medicago sativa) assisted by metabolic profiling. South African Journal of Botany,2020,134,156-162. [View]
Pubchem:
119035
Cas:
484-89-9
Zinc:
ZINC000085592679
Chebi:
146171
Nmrshiftdb2:
70002749
Metabolights:
MTBLC146171
Comptox:
DTXSID10197516
No compound-protein relationship available.
SMILES: O=C1C=CC(=O)C=C1
Level: 0
Mol. Weight: 168.15 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.57
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.680
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.75
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.210
- Plasma Protein Binding
- 15.87
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- 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
- 4.190
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.130
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.430
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.380
- 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
- 3.000
- Rat (Acute)
- 2.330
- Rat (Chronic Oral)
- 2.250
- Fathead Minnow
- 3.840
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 281.790
- Hydration Free Energy
- -10.970
- Log(D) at pH=7.4
- 0.180
- Log(P)
- 0.38
- Log S
- -1.05
- Log(Vapor Pressure)
- -3.77
- Melting Point
- 139.81
- pKa Acid
- 4.25
- pKa Basic
- 2.96
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.9007 |
| Reaction center protein L chain | P0C0Y7 | RCEH_RHOSH | Rhodobacter sphaeroides | 3 | 0.8791 |
| Phospholipase A2, major isoenzyme | P00592 | PA21B_PIG | Sus scrofa | 3 | 0.8460 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.8459 |
| Methylketone synthase I | E0YCS2 | E0YCS2_SOLHA | Solanum habrochaites | 3 | 0.7892 |
| 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase | P19992 | HSD_STREX | Streptomyces exfoliatus | 3 | 0.7344 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7021 |