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1-oxo-10alpha-hydroxyeremophil-7(11),8-dien-8beta,12-olide
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene Lactone
| Canonical Smiles | CC1=C2C[C@]3(C)[C@@H](C)CCC(=O)[C@]3(C[C@H]2OC1=O)O |
|---|---|
| InChI | InChI=1S/C15H20O4/c1-8-4-5-12(16)15(18)7-11-10(6-14(8,15)3)9(2)13(17)19-11/h8,11,18H,4-7H2,1-3H3/t8-,11+,14+,15-/m0/s1 |
| InChIKey | LMAGYNXQYCLGTJ-ATLFLLQCSA-N |
| Formula | C15H20O4 |
| HBA | 4 |
| HBD | 1 |
| MW | 264.32 |
| Rotatable Bonds | 0 |
| TPSA | 63.6 |
| LogP | 1.76 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.73 |
| Exact Mass | 264.14 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Senecio aegyptius | Asteraceae | Plantae | 121537 |
Showing of synonyms
1-oxo-10alpha-hydroxyeremophil-7(11),8-dien-8beta,12-olide
No compound-protein relationship available.
SMILES: C1C(=O)OC(C=12)CC3C(C2)CCCC3=O
Level: 0
Mol. Weight: 264.32 g/mol
Antibacterial
Absorption
- Caco-2 (logPapp)
- -4.58
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.57
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.6
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.51
- Plasma Protein Binding
- 43.77
- 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
- 8.41
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.38
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.03
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.76
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -2.03
- Rat (Acute)
- 2.19
- Rat (Chronic Oral)
- 1.48
- Fathead Minnow
- 3.83
- 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
- 327.69
- Hydration Free Energy
- -7.61
- Log(D) at pH=7.4
- 1.56
- Log(P)
- 1.5
- Log S
- -2.25
- Log(Vapor Pressure)
- -5.85
- Melting Point
- 190.11
- pKa Acid
- 7.21
- pKa Basic
- 5.47
No predicted protein targets found for this compound.