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Allaxanthone C
- Family: Plantae - Guttiferae
- Kingdom: Plantae
-
Class: Xanthone
- Subclass: Xanthone Derivative
| Canonical Smiles | CC(=CCc1c(O)cc2c(c1O)C(=O)C1C(O2)C=C(C(=O)C1(CC=C(C)C)CC=C(C)C)O)C |
|---|---|
| InChI | InChI=1S/C28H34O6/c1-15(2)7-8-18-19(29)13-21-23(25(18)31)26(32)24-22(34-21)14-20(30)27(33)28(24,11-9-16(3)4)12-10-17(5)6/h7,9-10,13-14,22,24,29-31H,8,11-12H2,1-6H3 |
| InChIKey | AKLDKFYBKRXREP-UHFFFAOYSA-N |
| Formula | C28H34O6 |
| HBA | 6 |
| HBD | 3 |
| MW | 466.57 |
| Rotatable Bonds | 6 |
| TPSA | 104.06 |
| LogP | 5.89 |
| Number Rings | 3 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.43 |
| Exact Mass | 466.24 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Allanblackia floribunda | Guttiferae | Plantae | 469914 |
Showing of synonyms
Allaxanthone C
Pubchem:
162907541
No compound-protein relationship available.
SMILES: c1cccc(c12)OC3C(C2=O)CC(=O)C=C3
Level: 0
Mol. Weight: 466.57 g/mol
Anti-plasmodial
Absorption
- Caco-2 (logPapp)
- -4.84
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.77
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.01
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.09
- Plasma Protein Binding
- 44.94
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Substrate
- CYP 2C9 Inhibitor
- Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 10.55
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.01
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.52
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 7.97
- Micronucleos
- Toxic
- 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
- -92.12
- Rat (Acute)
- 2.63
- Rat (Chronic Oral)
- 3.3
- Fathead Minnow
- 5.39
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Toxic
General Properties
- Boiling Point
- 480.32
- Hydration Free Energy
- -3.01
- Log(D) at pH=7.4
- 3.61
- Log(P)
- 7.51
- Log S
- -6.35
- Log(Vapor Pressure)
- -9.12
- Melting Point
- 179.68
- pKa Acid
- 7.42
- pKa Basic
- 3.92
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Ribosomal small subunit pseudouridine synthase A | P0AA43 | RSUA_ECOLI | Escherichia coli | 3 | 0.7342 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 3 | 0.7294 |
| Polyribonucleotide nucleotidyltransferase | A7ZS61 | PNP_ECO24 | Escherichia coli O139:H28 | 3 | 0.7255 |
| High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | O76083 | PDE9A_HUMAN | Homo sapiens | 3 | 0.7108 |