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Ligustolide-A
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene Lactone
| Canonical Smiles | CO[C@H]1C[C@@]2(C(=CC3=C(C(=O)O[C@@H]3[C@H]2C(=O)C)C)[C@@]1(C)O)O |
|---|---|
| InChI | InChI=1S/C16H20O6/c1-7-9-5-10-15(3,19)11(21-4)6-16(10,20)12(8(2)17)13(9)22-14(7)18/h5,11-13,19-20H,6H2,1-4H3/t11-,12+,13-,15+,16-/m0/s1 |
| InChIKey | MWAIQZYWLADOIR-ABNPOPBRSA-N |
| Formula | C16H20O6 |
| HBA | 6 |
| HBD | 2 |
| MW | 308.33 |
| Rotatable Bonds | 2 |
| TPSA | 93.06 |
| LogP | 0.27 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.62 |
| Exact Mass | 308.13 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Achillea coarctata | Asteraceae | Plantae | 282729 |
Showing of synonyms
Ligustolide-A
- Hegazy MEF, Abdel-Lateff A, et al. (2008). Anti-inflammatory activity of new guaiane acid derivatives from Achillea coarctata.. Natural Product Communications,2008,3(6),851-856. [View]
No compound-protein relationship available.
SMILES: C1C(=O)OC(C=12)CC3C(=C2)CCC3
Level: 0
Mol. Weight: 308.33 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.66
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.640
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.3
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.320
- Plasma Protein Binding
- 36.12
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- 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
- 4.010
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.620
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.060
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.500
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -1.530
- Rat (Acute)
- 3.230
- Rat (Chronic Oral)
- 1.870
- Fathead Minnow
- 3.920
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Toxic
General Properties
- Boiling Point
- 350.760
- Hydration Free Energy
- -10.010
- Log(D) at pH=7.4
- 0.210
- Log(P)
- -0.05
- Log S
- -1.59
- Log(Vapor Pressure)
- -6.64
- Melting Point
- 176.51
- pKa Acid
- 6.36
- pKa Basic
- 4.28
No predicted protein targets found for this compound.