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Antheindurolide B
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene Lactone
| Canonical Smiles | CC(C(=O)CC1COC(=O)C1=C)CC1OC(=O)C(=C)C1 |
|---|---|
| InChI | InChI=1S/C15H18O5/c1-8(4-12-5-9(2)14(17)20-12)13(16)6-11-7-19-15(18)10(11)3/h8,11-12H,2-7H2,1H3 |
| InChIKey | WGAYVDVJAJUGKO-UHFFFAOYSA-N |
| Formula | C15H18O5 |
| HBA | 5 |
| HBD | 0 |
| MW | 278.3 |
| Rotatable Bonds | 5 |
| TPSA | 69.67 |
| LogP | 1.57 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.53 |
| Exact Mass | 278.12 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Anthemis pseudocotula | Asteraceae | Plantae | 158231 |
Showing of synonyms
Antheindurolide B
- El-Ela MA, Jakupovic J, et al. (1990). Seco-germacranolides from Anthemis pseudocotula.. Phytochemistry,1990, 29(8),2704-2706. [View]
No compound-protein relationship available.
SMILES: C=C1C(=O)OC(C1)CCC(=O)CC2COC(=O)C2=C
Level: 1
Mol. Weight: 278.3 g/mol
SMILES: C=C1C(=O)OCC1
Level: 0
Mol. Weight: 278.3 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.75
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.05
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.61
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.78
- Plasma Protein Binding
- 23.98
- 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
- 6.12
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.06
- Biodegradation
- Toxic
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.58
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.14
- 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
- 3.65
- Rat (Acute)
- 3.53
- Rat (Chronic Oral)
- 1.8
- Fathead Minnow
- 4.3
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 356.89
- Hydration Free Energy
- -6.57
- Log(D) at pH=7.4
- 0.59
- Log(P)
- 0.08
- Log S
- -2.61
- Log(Vapor Pressure)
- -6.42
- Melting Point
- 78.0
- pKa Acid
- 7.39
- pKa Basic
- 5.13
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Adenylate cyclase type 5 | P30803 | ADCY5_CANLF | Canis lupus familiaris | 3 | 0.7139 |
| Adenylate cyclase type 5 | P30803 | ADCY5_CANLF | Canis lupus familiaris | 3 | 0.7139 |
| Cytidine deaminase | P19079 | CDD_BACSU | Bacillus subtilis | 3 | 0.7032 |
| Cytidine deaminase | P19079 | CDD_BACSU | Bacillus subtilis | 3 | 0.7032 |