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Peroxyvulgarin
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene Hydroperoxide
| Canonical Smiles | OO[C@@]1(C)C=CC(=O)[C@]2([C@H]1[C@H]1OC(=O)[C@H]([C@@H]1CC2)C)C |
|---|---|
| InChI | InChI=1S/C15H20O5/c1-8-9-4-6-14(2)10(16)5-7-15(3,20-18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3/t8-,9-,11-,12+,14-,15-/m0/s1 |
| InChIKey | GPWOVUKAMABICF-DHKWMEDESA-N |
| Formula | C15H20O5 |
| HBA | 5 |
| HBD | 1 |
| MW | 280.32 |
| Rotatable Bonds | 1 |
| TPSA | 72.83 |
| LogP | 1.97 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.73 |
| Exact Mass | 280.13 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Artemisia abyssinica | Asteraceae | Plantae | 2869510 |
Showing of synonyms
Peroxyvulgarin
- Al-Said MS, Khalifa SI, et al. (1989). Biogenetic-type synthesis of vulgarin and peroxyvulgarin.. Phytochemistry,1989,28(1),107-108. [View]
No compound-protein relationship available.
SMILES: C1C(=O)OC(C12)C3C(CC2)C(=O)C=CC3
Level: 0
Mol. Weight: 280.32 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.63
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.470
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.19
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.500
- Plasma Protein Binding
- 52.84
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- 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
- 10.060
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.130
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.000
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.690
- 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
- -1.010
- Rat (Acute)
- 2.800
- Rat (Chronic Oral)
- 1.700
- Fathead Minnow
- 3.890
- 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
- 342.010
- Hydration Free Energy
- -9.650
- Log(D) at pH=7.4
- 0.580
- Log(P)
- 0.6
- Log S
- -2.29
- Log(Vapor Pressure)
- -5.96
- Melting Point
- 176.62
- pKa Acid
- 8.59
- pKa Basic
- 5.31
No predicted protein targets found for this compound.