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Gladoral A
- Family: Plantae - Meliaceae
- Kingdom: Plantae
- Class: Lignan
| Canonical Smiles | CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@@]1(CC3)C)[C@@H]1C[C@@H](O[C@H]1O)[C@@H](C(O)(C)C)O)(C)CC[C@H](C2(C)C)OC(=O)C |
|---|---|
| InChI | InChI=1S/C34H54O8/c1-18(35)40-26-13-15-33(8)24-12-14-32(7)21(20-16-22(42-29(20)38)28(37)31(5,6)39)10-11-23(32)34(24,9)27(41-19(2)36)17-25(33)30(26,3)4/h11,20-22,24-29,37-39H,10,12-17H2,1-9H3/t20-,21-,22+,24+,25-,26+,27+,28-,29+,32-,33+,34-/m0/s1 |
| InChIKey | AQJGJRPMOKXDQX-SPAWGUAVSA-N |
| Formula | C34H54O8 |
| HBA | 8 |
| HBD | 3 |
| MW | 590.8 |
| Rotatable Bonds | 5 |
| TPSA | 122.52 |
| LogP | 4.92 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 42 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.88 |
| Exact Mass | 590.38 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Entandrophragma congoënse | Meliaceae | Plantae | 2590899 |
| 2 | Entandrophragma congoense | Meliaceae | Plantae | 2590899 |
Showing of synonyms
Gladoral A
No compound-protein relationship available.
SMILES: C1OCCC1C(CC2)C(C=23)CCC4C3CCC5C4CCCC5
Level: 1
Mol. Weight: 590.8 g/mol
SMILES: C1CCC(C=12)CCC3C2CCC4C3CCCC4
Level: 0
Mol. Weight: 590.8 g/mol
SMILES: C1CCOC1
Level: 0
Mol. Weight: 590.8 g/mol
Anti-plasmodial
Absorption
- Caco-2 (logPapp)
- -5.13
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.92
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 1.27
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.92
- Plasma Protein Binding
- 92.29
- 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
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 3.37
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.98
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.28
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 7.58
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -5114.41
- Rat (Acute)
- 3.61
- Rat (Chronic Oral)
- 2.19
- Fathead Minnow
- 15.49
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 373.93
- Hydration Free Energy
- -2.83
- Log(D) at pH=7.4
- 4.44
- Log(P)
- 4.82
- Log S
- -5.6
- Log(Vapor Pressure)
- -9.33
- Melting Point
- 206.0
- pKa Acid
- 9.2
- pKa Basic
- 6.4
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.9602 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 2 | 0.7119 |
| Prolyl tripeptidyl peptidase | Q7MUW6 | PTP_PORGI | Porphyromonas gingivalis | 3 | 0.7047 |