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Cedphiline
- Family: Plantae - Ptaeroxylaceae
- Kingdom: Plantae
-
Class: Coumarin
- Subclass: Quassinoid
| Canonical Smiles | CO[C@H]1C[C@@H](C)[C@H]2[C@@]([C@@H]1O)(C)[C@H]1[C@H](OC(=O)C)C[C@@](C3=CC(=O)O[C@H](C2)[C@]13C)(C)CC1=CC(=O)OC1 |
|---|---|
| InChI | InChI=1S/C28H38O8/c1-14-7-18(33-6)25(32)27(4)17(14)9-21-28(5)20(10-23(31)36-21)26(3,11-16-8-22(30)34-13-16)12-19(24(27)28)35-15(2)29/h8,10,14,17-19,21,24-25,32H,7,9,11-13H2,1-6H3/t14-,17+,18+,19-,21-,24-,25-,26-,27+,28-/m1/s1 |
| InChIKey | GQFUYDYKNXQVHG-WPFTZHJRSA-N |
| Formula | C28H38O8 |
| HBA | 8 |
| HBD | 1 |
| MW | 502.6 |
| Rotatable Bonds | 4 |
| TPSA | 108.36 |
| LogP | 3.12 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 36 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.75 |
| Exact Mass | 502.26 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cedrelopsis grevei | Ptaeroxylaceae | Plantae | 864332 |
Showing of synonyms
Cedphiline
- Mulholland DA, Naidoo D, et al. (2003). Secondary metabolites from Cedrelopsis grevei (Ptaeroxylaceae). Phytochemistry, 2003, 64(2), 631–635. [View]
No compound-protein relationship available.
SMILES: C1OC(=O)C=C1CC2CCC(C3C2=4)C5C(CCCC5)CC3OC(=O)C4
Level: 1
Mol. Weight: 502.6 g/mol
SMILES: C1CCC(C2C1=3)C4C(CCCC4)CC2OC(=O)C3
Level: 0
Mol. Weight: 502.6 g/mol
SMILES: O=C1C=CCO1
Level: 0
Mol. Weight: 502.6 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.95
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.940
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -2.26
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.820
- Plasma Protein Binding
- 69.32
- 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
- Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 6.890
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.890
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.400
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.430
- 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
- Safe
- T. Pyriformis
- -464.970
- Rat (Acute)
- 3.750
- Rat (Chronic Oral)
- 2.050
- Fathead Minnow
- 3.980
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 490.560
- Hydration Free Energy
- -2.810
- Log(D) at pH=7.4
- 2.420
- Log(P)
- 1.21
- Log S
- -4.55
- Log(Vapor Pressure)
- -8.56
- Melting Point
- 190.05
- pKa Acid
- 7.84
- pKa Basic
- 4.55
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Phosphotriesterase | Q5KZU5 | Q5KZU5_GEOKA | Geobacillus kaustophilus | 3 | 0.7442 |