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Acetylmaesaquinone
- Family: Plantae - Myrsinaceae
- Kingdom: Plantae
-
Class: Quinone
- Subclass: Benzoquinone
| Canonical Smiles | CCCC/C=C/CCCCCCCCCCCCCC1=C(O)C(=O)C(=C(C1=O)OC(=O)C)C |
|---|---|
| InChI | InChI=1S/C28H44O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-26(31)25(30)22(2)28(27(24)32)33-23(3)29/h7-8,31H,4-6,9-21H2,1-3H3/b8-7+ |
| InChIKey | WZYRALPUSAFQBK-BQYQJAHWSA-N |
| Formula | C28H44O5 |
| HBA | 5 |
| HBD | 1 |
| MW | 460.66 |
| Rotatable Bonds | 18 |
| TPSA | 80.67 |
| LogP | 7.61 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.68 |
| Exact Mass | 460.32 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Maesa lanceolata | Myrsinaceae | Plantae | 992730 |
Showing of synonyms
Acetylmaesaquinone
887594-38-9
Acetic acid-4-hydroxy-2-methyl-5-((E)-nonadec-14-enyl)-3,6-dioxo-cyclohexa-1,4-dienyl ester
[4-hydroxy-2-methyl-5-[(E)-nonadec-14-enyl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
ACETIC ACID 4-HYDROXY-2-METHYL-5-((E)-NONADEC-14-ENYL)-3,6-DIOXO-CYCLOHEXA-1,4-DIENYL ESTER
No compound-protein relationship available.
SMILES: O=C1C=CC(=O)C=C1
Level: 0
Mol. Weight: 460.66 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.79
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.52
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -3.63
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.82
- Plasma Protein Binding
- 40.67
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- 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
- 0.21
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.51
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.9
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.58
- 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
- Toxic
- T. Pyriformis
- -59.86
- Rat (Acute)
- 2.13
- Rat (Chronic Oral)
- 2.92
- Fathead Minnow
- 4.99
- 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
- 459.02
- Hydration Free Energy
- -2.66
- Log(D) at pH=7.4
- 4.8
- Log(P)
- 8.93
- Log S
- -5.12
- Log(Vapor Pressure)
- -8.73
- Melting Point
- 51.95
- pKa Acid
- 6.48
- pKa Basic
- 3.58
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Pyridoxal kinase, putative | C4LVZ4 | C4LVZ4_ENTHI | Entamoeba histolytica | 3 | 0.9463 |
| Pyridoxal kinase, putative | C4LVZ4 | C4LVZ4_ENTHI | Entamoeba histolytica | 3 | 0.9463 |
| thiamine diphosphokinase | Q82ZE3 | Q82ZE3_ENTFA | Enterococcus faecalis | 3 | 0.9428 |
| thiamine diphosphokinase | Q82ZE3 | Q82ZE3_ENTFA | Enterococcus faecalis | 3 | 0.9428 |
| Trichothecene 15-O-acetyltransferase TRI3 | Q9C1B7 | TRI3_FUSSP | Fusarium sporotrichioides | 3 | 0.9316 |
| Trichothecene 15-O-acetyltransferase TRI3 | Q9C1B7 | TRI3_FUSSP | Fusarium sporotrichioides | 3 | 0.9316 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | P13702 | MVAA_PSEMV | Pseudomonas mevalonii | 3 | 0.8269 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | P13702 | MVAA_PSEMV | Pseudomonas mevalonii | 3 | 0.8269 |
| Reaction center protein L chain | P0C0Y7 | RCEH_RHOSH | Rhodobacter sphaeroides | 3 | 0.8255 |
| Reaction center protein L chain | P0C0Y7 | RCEH_RHOSH | Rhodobacter sphaeroides | 3 | 0.8255 |
| 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase | P19992 | HSD_STREX | Streptomyces exfoliatus | 3 | 0.7322 |
| 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase | P19992 | HSD_STREX | Streptomyces exfoliatus | 3 | 0.7322 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 2 | 0.7043 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 2 | 0.7043 |
| Glutamate receptor 4 | P19493 | GRIA4_RAT | Rattus norvegicus | 2 | 0.7016 |
| Glutamate receptor 4 | P19493 | GRIA4_RAT | Rattus norvegicus | 2 | 0.7016 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7002 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7002 |