Select a section from the left sidebar
Maesaquinone
- Family: Plantae - Myrsinaceae
- Kingdom: Plantae
-
Class: Quinone
- Subclass: Benzoquinone
| Canonical Smiles | CCCC/C=C/CCCCCCCCCCCCCC1=C(O)C(=O)C(=C(C1=O)O)C |
|---|---|
| InChI | InChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(29)23(27)21(2)24(28)26(22)30/h6-7,27,30H,3-5,8-20H2,1-2H3/b7-6+ |
| InChIKey | UEFNZITZGVWLFK-VOTSOKGWSA-N |
| Formula | C26H42O4 |
| HBA | 4 |
| HBD | 2 |
| MW | 418.62 |
| Rotatable Bonds | 17 |
| TPSA | 74.6 |
| LogP | 7.6 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.69 |
| Exact Mass | 418.31 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Maesa lanceolata | Myrsinaceae | Plantae | 992730 |
| 2 | Maesa lanceolata | Myrsinaceae | Plantae | 992730 |
| 3 | Maesa lanceolata | Myrsinaceae | Plantae | 992730 |
Showing of synonyms
Maesaquinone
19833-20-6
2,5-dihydroxy-3-methyl-6-[(E)-nonadec-14-enyl]cyclohexa-2,5-diene-1,4-dione
2,5-dihydroxy-3-methyl-6-((E)-nonadec-14-enyl)cyclohexa-2,5-diene-1,4-dione
2,5-dihydroxy-3-methyl-6-(14-nonadecenyl)-1,4-benzoquinone
2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3-methyl-6-(14-nonadecenyl)-
2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3-methyl-6-(14-nonadecenyl)-(VAN)
2,5-Dihydroxy-3-methyl-6-((E)-nonadec-14-enyl)-[1,4]benzoquinone
2-(14-Nonadecenyl)-3,6-dihydroxy-5-methyl-1,4-benzoquinone
2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3-methyl-6-(14-nonadecenyl)- (VAN)
AKOS040740280
FM59671
AM-573/20891002
- Midiwo JO, Odingo JO, et al. (1990). Benzoqidnone pigments in kenyan myrsinaceae: new 2, 5-dlhydroxyalkyl derivatives from Maesa lanceolata.. Bulletin of the Chemical Society of Ethiopia,1990,4(1),71-73. [View] [PubMed]
- Arot Manguro LO, Midiwo JO, et al. (2003). Benzoquinone derivatives of Myrsine africana and Maesa lanceolata.. Phytochemistry,2003,64(4),855-862. [View] [PubMed]
- Midiwo JO, Arot LM, et al. (1988). Distribution of benzoquinone pigments in Kenyan Myrsinaceae.. Bulletin of the Chemical Society of Ethiopia,1988,2(2),83-85. [View] [PubMed]
No compound-protein relationship available.
SMILES: O=C1C=CC(=O)C=C1
Level: 0
Mol. Weight: 418.62 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.03
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.5
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -3.49
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.99
- Plasma Protein Binding
- 46.32
- 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
- -0.13
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.39
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.72
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.83
- 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
- -9.71
- Rat (Acute)
- 2.02
- Rat (Chronic Oral)
- 2.99
- Fathead Minnow
- 4.67
- 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
- 458.29
- Hydration Free Energy
- -4.72
- Log(D) at pH=7.4
- 4.61
- Log(P)
- 8.78
- Log S
- -5.02
- Log(Vapor Pressure)
- -9.47
- Melting Point
- 77.59
- pKa Acid
- 5.62
- pKa Basic
- 4.35
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Trichothecene 15-O-acetyltransferase TRI3 | Q9C1B7 | TRI3_FUSSP | Fusarium sporotrichioides | 3 | 0.9593 |
| Trichothecene 15-O-acetyltransferase TRI3 | Q9C1B7 | TRI3_FUSSP | Fusarium sporotrichioides | 3 | 0.9593 |
| Chorismate mutase AroH | P19080 | AROH_BACSU | Bacillus subtilis | 3 | 0.8331 |
| Chorismate mutase AroH | P19080 | AROH_BACSU | Bacillus subtilis | 3 | 0.8331 |
| Reaction center protein L chain | P0C0Y7 | RCEH_RHOSH | Rhodobacter sphaeroides | 3 | 0.8092 |
| Reaction center protein L chain | P0C0Y7 | RCEH_RHOSH | Rhodobacter sphaeroides | 3 | 0.8092 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.8031 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.8031 |
| Peridinin-chlorophyll a protein, high-salt form | O76183 | O76183_AMPCA | Amphidinium carterae | 3 | 0.8017 |
| Peridinin-chlorophyll a protein, high-salt form | O76183 | O76183_AMPCA | Amphidinium carterae | 3 | 0.8017 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.7981 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.7981 |
| 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase | P19992 | HSD_STREX | Streptomyces exfoliatus | 3 | 0.7268 |
| 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase | P19992 | HSD_STREX | Streptomyces exfoliatus | 3 | 0.7268 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.7146 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.7146 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 2 | 0.7084 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 2 | 0.7084 |
| Vitamin D-binding protein | P02774 | VTDB_HUMAN | Homo sapiens | 2 | 0.7072 |
| Vitamin D-binding protein | P02774 | VTDB_HUMAN | Homo sapiens | 2 | 0.7072 |
| Glutamate receptor 4 | P19493 | GRIA4_RAT | Rattus norvegicus | 2 | 0.7023 |
| Glutamate receptor 4 | P19493 | GRIA4_RAT | Rattus norvegicus | 2 | 0.7023 |
| TamL | D3Y1I2 | D3Y1I2_9ACTN | Streptomyces sp. 307-9 | 2 | 0.7015 |
| TamL | D3Y1I2 | D3Y1I2_9ACTN | Streptomyces sp. 307-9 | 2 | 0.7015 |
| Glutamate receptor 2 | P19491 | GRIA2_RAT | Rattus norvegicus | 2 | 0.7010 |
| Glutamate receptor 2 | P19491 | GRIA2_RAT | Rattus norvegicus | 2 | 0.7010 |