Select a section from the left sidebar
8alpha,9alpha-dihydroxy-4beta,15,11beta,13-tetrahydrodehydrozaluzanin
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene Lactone
| Canonical Smiles | O[C@H]1C(=C)[C@@H]2CC(=O)[C@H]([C@@H]2[C@@H]2C([C@H]1O)[C@H](C)C(=O)O2)C |
|---|---|
| InChI | InChI=1S/C15H20O5/c1-5-8-4-9(16)6(2)10(8)14-11(13(18)12(5)17)7(3)15(19)20-14/h6-8,10-14,17-18H,1,4H2,2-3H3/t6-,7+,8+,10+,11?,12+,13-,14-/m1/s1 |
| InChIKey | ZIYAVSIQJMDPSW-SGFLDLSNSA-N |
| Formula | C15H20O5 |
| HBA | 5 |
| HBD | 2 |
| MW | 280.32 |
| Rotatable Bonds | 0 |
| TPSA | 83.83 |
| LogP | 0.3 |
| 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 | Amberboa tubuliflora | Asteraceae | Plantae | 1284450 |
Showing of synonyms
8alpha,9alpha-dihydroxy-4beta,15,11beta,13-tetrahydrodehydrozaluzanin
- Ahmed AA, El-Ela MA, et al. (1990). A guaianolide from Amberboa tubuliflora. Phytochemistry,1990,29(12),3946-3947. [View]
Pubchem:
162980028
No compound-protein relationship available.
SMILES: C1C(=O)CC2C(=C)CCC(C3C12)CC(=O)O3
Level: 0
Mol. Weight: 280.32 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.67
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.41
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.54
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.5
- Plasma Protein Binding
- 49.02
- 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
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 8.53
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.17
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.25
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.76
- 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
- -1.84
- Rat (Acute)
- 3.83
- Rat (Chronic Oral)
- 2.08
- Fathead Minnow
- 3.92
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 370.17
- Hydration Free Energy
- -10.0
- Log(D) at pH=7.4
- -0.18
- Log(P)
- -0.36
- Log S
- -1.5
- Log(Vapor Pressure)
- -7.97
- Melting Point
- 192.6
- pKa Acid
- 6.07
- pKa Basic
- 3.44