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Methyl 1-hydroxy-6-oxocyclohex-2-enecarboxylate
- Family: Plantae - Salicaceae
- Kingdom: Plantae
-
Class: Ketone
- Subclass: Cyclic Ketone
| Canonical Smiles | COC(=O)C1(O)C=CCCC1=O |
|---|---|
| InChI | InChI=1S/C8H10O4/c1-12-7(10)8(11)5-3-2-4-6(8)9/h3,5,11H,2,4H2,1H3 |
| InChIKey | IJZJQOKHINBQCY-UHFFFAOYSA-N |
| Formula | C8H10O4 |
| HBA | 4 |
| HBD | 1 |
| MW | 170.16 |
| Rotatable Bonds | 1 |
| TPSA | 63.6 |
| LogP | -0.19 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.5 |
| Exact Mass | 170.06 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Salix subserrata | Salicaceae | Plantae | 753747 |
Showing of synonyms
Methyl 1-hydroxy-6-oxocyclohex-2-enecarboxylate
149155-20-4
1-Hydroxy-6-oxo-2-cyclohexene-1-carboxylic acid methyl ester
DTXSID801230733
Methyl 1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate
- Hussain H, Badawy A, et al. (2011). Chemical constituents and antimicrobial activity of Salix subserrata. Records of Natural Products,2011,5(2),133-137. [View]
No compound-protein relationship available.
SMILES: O=C1CC=CCC1
Level: 0
Mol. Weight: 170.16 g/mol
Antimicrobial
Absorption
- Caco-2 (logPapp)
- -4.84
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.100
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.01
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.260
- Plasma Protein Binding
- 13.8
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-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
- 3.110
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.080
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.290
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.770
- Micronucleos
- Toxic
- 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
- 1.180
- Rat (Acute)
- 1.660
- Rat (Chronic Oral)
- 2.010
- Fathead Minnow
- 3.750
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 232.010
- Hydration Free Energy
- -10.040
- Log(D) at pH=7.4
- -0.050
- Log(P)
- -0.17
- Log S
- 0.05
- Log(Vapor Pressure)
- -1.97
- Melting Point
- 86.07
- pKa Acid
- 4.29
- pKa Basic
- 4.3
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 3 | 0.7572 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 3 | 0.7572 |
| Alpha/beta hydrolase fold protein | D2J2T6 | D2J2T6_9RHIZ | Ochrobactrum sp. T63 | 3 | 0.7487 |
| Alpha/beta hydrolase fold protein | D2J2T6 | D2J2T6_9RHIZ | Ochrobactrum sp. T63 | 3 | 0.7487 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7440 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7440 |
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 2 | 0.7214 |
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 2 | 0.7214 |
| TamL | D3Y1I2 | D3Y1I2_9ACTN | Streptomyces sp. 307-9 | 2 | 0.7048 |
| TamL | D3Y1I2 | D3Y1I2_9ACTN | Streptomyces sp. 307-9 | 2 | 0.7048 |