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Kostchyienones A
- Family: Plantae - Meliaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene
| Canonical Smiles | O=C1O[C@@H](c2ccoc2)[C@]2([C@]3([C@@H]1O3)[C@]1(C)CC[C@@H]3[C@]([C@H]1C(=O)C2)(C)C=CC(=O)C3(C)C)C |
|---|---|
| InChI | InChI=1S/C26H30O6/c1-22(2)16-6-10-24(4)18(23(16,3)9-7-17(22)28)15(27)12-25(5)19(14-8-11-30-13-14)31-21(29)20-26(24,25)32-20/h7-9,11,13,16,18-20H,6,10,12H2,1-5H3/t16-,18+,19-,20+,23-,24+,25-,26-/m0/s1 |
| InChIKey | VDEXEFPEVZIYOH-FUOVPTJYSA-N |
| Formula | C26H30O6 |
| HBA | 6 |
| HBD | 0 |
| MW | 438.52 |
| Rotatable Bonds | 1 |
| TPSA | 86.11 |
| LogP | 4.2 |
| Number Rings | 6 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.65 |
| Exact Mass | 438.2 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Pseudocedrela kotschyi | Meliaceae | Plantae | 356281 |
Showing of synonyms
Kostchyienones A
No compound-protein relationship available.
SMILES: c1occc1C(OC(=O)C(C234)O4)C2CC(=O)C5C3CCC6C5C=CC(=O)C6
Level: 1
Mol. Weight: 438.52 g/mol
SMILES: C123C(O3)C(=O)OCC2CC(=O)C4C1CCC5C4C=CC(=O)C5
Level: 0
Mol. Weight: 438.52 g/mol
SMILES: c1ccoc1
Level: 0
Mol. Weight: 438.52 g/mol
Anti-plasmodial
Absorption
- Caco-2 (logPapp)
- -5.13
- 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
- -2.18
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.85
- Plasma Protein Binding
- 59.82
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- 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
- Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 16.05
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.83
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.11
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.8
- Micronucleos
- Toxic
- 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
- Safe
- T. Pyriformis
- -106.2
- Rat (Acute)
- 3.17
- Rat (Chronic Oral)
- 2.06
- Fathead Minnow
- 3.99
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 487.42
- Hydration Free Energy
- -2.5
- Log(D) at pH=7.4
- 3.3
- Log(P)
- 3.13
- Log S
- -5.18
- Log(Vapor Pressure)
- -8.94
- Melting Point
- 272.96
- pKa Acid
- 4.0
- pKa Basic
- 2.96
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 3 | 0.7781 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 2 | 0.7553 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7327 |
| cGMP-dependent protein kinase 1 | Q13976 | KGP1_HUMAN | Homo sapiens | 2 | 0.7205 |
| CCA-adding enzyme | O28126 | CCA_ARCFU | Archaeoglobus fulgidus | 2 | 0.7189 |