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Ardisiaquinone J
- Family: Plantae - Myrsinaceae
- Kingdom: Plantae
-
Class: Quinone
- Subclass: Quinone Derivative
| Canonical Smiles | COC1=C(C)C(=O)C(=C(C1=O)CCCCCCCCCCCC1=C(OC)C(=O)C(=C(C1=O)O)C)O |
|---|---|
| InChI | InChI=1S/C27H36O8/c1-16-20(28)24(32)19(27(35-4)22(16)30)15-13-11-9-7-5-6-8-10-12-14-18-23(31)21(29)17(2)26(34-3)25(18)33/h28,31H,5-15H2,1-4H3 |
| InChIKey | JONOTRXDHDTNLP-UHFFFAOYSA-N |
| Formula | C27H36O8 |
| HBA | 8 |
| HBD | 2 |
| MW | 488.58 |
| Rotatable Bonds | 14 |
| TPSA | 127.2 |
| LogP | 5.05 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.56 |
| Exact Mass | 488.24 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Ardisia kivuensis | Myrsinaceae | Plantae | 13344 |
Showing of synonyms
Ardisiaquinone J
- Ndontsa B, Tala M, et al. (2012). New cytotoxic alkylbenzoquinone derivatives from leaves and stem of Ardisia kivuensis (Myrsinaceae). Phytochemistry Letters, 2012, 5(3), 463-466. [View]
No compound-protein relationship available.
SMILES: O=C1C=CC(=O)C=C1CCCCCCCCCCCC2=CC(=O)C=CC2=O
Level: 1
Mol. Weight: 488.58 g/mol
SMILES: O=C1C=CC(=O)C=C1
Level: 0
Mol. Weight: 488.58 g/mol
Antiproliferative
Absorption
- Caco-2 (logPapp)
- -4.63
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.820
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -3.42
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.330
- Plasma Protein Binding
- 48.44
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- 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
- 2.710
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.470
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.240
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.590
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -184.330
- Rat (Acute)
- 2.230
- Rat (Chronic Oral)
- 3.310
- Fathead Minnow
- 4.720
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Toxic
General Properties
- Boiling Point
- 489.660
- Hydration Free Energy
- -2.690
- Log(D) at pH=7.4
- 3.430
- Log(P)
- 5.55
- Log S
- -4.76
- Log(Vapor Pressure)
- -9.21
- Melting Point
- 130.06
- pKa Acid
- 4.21
- pKa Basic
- 0.53
| 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 | 0.9378 |
| Reaction center protein L chain | P0C0Y7 | RCEH_RHOSH | Rhodobacter sphaeroides | 3 | 0.8762 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.8562 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.8413 |
| Chorismate mutase AroH | P19080 | AROH_BACSU | Bacillus subtilis | 3 | 0.8350 |
| 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase | P19992 | HSD_STREX | Streptomyces exfoliatus | 3 | 0.7825 |
| Deacetoxycephalosporin C synthase | P18548 | CEFE_STRCL | Streptomyces clavuligerus | 3 | 0.7673 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7650 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.7610 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7498 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 2 | 0.7469 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7407 |
| TamL | D3Y1I2 | D3Y1I2_9ACTN | Streptomyces sp. 307-9 | 2 | 0.7340 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7204 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 2 | 0.7195 |
| Triosephosphate isomerase | P00942 | TPIS_YEAST | Saccharomyces cerevisiae | 2 | 0.7138 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 2 | 0.7114 |
| Glutamate receptor 4 | P19493 | GRIA4_RAT | Rattus norvegicus | 2 | 0.7056 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 2 | 0.7041 |
| Glutamate receptor 2 | P19491 | GRIA2_RAT | Rattus norvegicus | 2 | 0.7033 |