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Jasomontanone
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpenoid
| Canonical Smiles | COC(=O)[C@@H]1CC[C@@]2(C(=C(C)C(=O)CC2)[C@@H]1O)C |
|---|---|
| InChI | InChI=1S/C14H20O4/c1-8-10(15)5-7-14(2)6-4-9(13(17)18-3)12(16)11(8)14/h9,12,16H,4-7H2,1-3H3/t9-,12-,14+/m1/s1 |
| InChIKey | ROVPHHLNVRMBKA-IUPBHXKESA-N |
| Formula | C14H20O4 |
| HBA | 4 |
| HBD | 1 |
| MW | 252.31 |
| Rotatable Bonds | 1 |
| TPSA | 63.6 |
| LogP | 1.62 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.71 |
| Exact Mass | 252.14 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Jasonia montana | Asteraceae | Plantae | 441235 |
Showing of synonyms
Jasomontanone
- Ahmed AA, Jakupovic J (1990). Sesqui- and monoterpenes from Jasonia montana. Phytochemistry,1990,29(11),3658-3661. [View]
No compound-protein relationship available.
SMILES: C1CCCC(C1=2)CCC(=O)C2
Level: 0
Mol. Weight: 252.31 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.6
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.410
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.73
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.390
- Plasma Protein Binding
- 42.06
- 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
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 4.030
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.210
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.510
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.170
- Micronucleos
- Safe
- 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
- -0.310
- Rat (Acute)
- 2.270
- Rat (Chronic Oral)
- 2.040
- Fathead Minnow
- 3.820
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 312.000
- Hydration Free Energy
- -8.310
- Log(D) at pH=7.4
- 0.870
- Log(P)
- 1.14
- Log S
- -1.69
- Log(Vapor Pressure)
- -4.8
- Melting Point
- 125.19
- pKa Acid
- 9.88
- pKa Basic
- 5.44