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Aguerin-beta
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene Lactone
| Canonical Smiles | C=C1[C@@H]2OC(O[C@@H]2C2[C@@H]([C@@H]3[C@H]1CC(=O)[C@H]3C)OC(=O)[C@H]2C)(C)C |
|---|---|
| InChI | InChI=1S/C18H24O5/c1-7-10-6-11(19)8(2)12(10)15-13(9(3)17(20)21-15)16-14(7)22-18(4,5)23-16/h8-10,12-16H,1,6H2,2-5H3/t8-,9+,10+,12+,13?,14+,15-,16-/m1/s1 |
| InChIKey | HLYLWDFVDOTKOB-SNZHEZPKSA-N |
| Formula | C18H24O5 |
| HBA | 5 |
| HBD | 0 |
| MW | 320.39 |
| Rotatable Bonds | 0 |
| TPSA | 61.83 |
| LogP | 2.1 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.78 |
| Exact Mass | 320.16 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Amberboa tubuliflora | Asteraceae | Plantae | 1284450 |
Showing of synonyms
Aguerin-beta
- Ahmed AA, El-Ela MA, et al. (1990). A guaianolide from Amberboa tubuliflora. Phytochemistry,1990,29(12),3946-3947. [View]
No compound-protein relationship available.
SMILES: O1COC2C1C(=C)C(CC(=O)C3)C3C(C24)OC(=O)C4
Level: 0
Mol. Weight: 320.39 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.51
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.6
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.7
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.62
- Plasma Protein Binding
- 47.35
- 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
- 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
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 15.98
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.16
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.21
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.92
- 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
- -2.39
- Rat (Acute)
- 3.52
- Rat (Chronic Oral)
- 1.51
- Fathead Minnow
- 3.92
- 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
- 374.81
- Hydration Free Energy
- -4.93
- Log(D) at pH=7.4
- 1.53
- Log(P)
- 1.88
- Log S
- -2.8
- Log(Vapor Pressure)
- -5.81
- Melting Point
- 158.87
- pKa Acid
- 7.3
- pKa Basic
- 4.7