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Maroccanin
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Ester
- Subclass: Lactone
| Canonical Smiles | CC(=O)/C=C/[C@H]1[C@H]2CCC(=O)[C@@H]3[C@H]2[C@@]1(C)C(=O)O3 |
|---|---|
| InChI | InChI=1S/C14H16O4/c1-7(15)3-5-9-8-4-6-10(16)12-11(8)14(9,2)13(17)18-12/h3,5,8-9,11-12H,4,6H2,1-2H3/b5-3+/t8-,9+,11+,12-,14+/m1/s1 |
| InChIKey | ZRZROQUVFFSYRO-VOPKFZRJSA-N |
| Formula | C14H16O4 |
| HBA | 4 |
| HBD | 0 |
| MW | 248.28 |
| Rotatable Bonds | 2 |
| TPSA | 60.44 |
| LogP | 1.29 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.64 |
| Exact Mass | 248.1 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Centaurea maroccana | Asteraceae | Plantae | 41503 |
Showing of synonyms
Maroccanin
- Bicha S, Chalard P, et al. (2013). Maroccanin: a new gamma-lactone and other constituents from Centaurea maroccana ball. (Asteraceae). Records of Natural Products,2013,7(2),114-118. [View]
Pubchem:
162816974
No compound-protein relationship available.
SMILES: C12C3CC1CCC(=O)C2OC3=O
Level: 0
Mol. Weight: 248.28 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.66
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.56
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.56
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.54
- Plasma Protein Binding
- 53.16
- 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
- 7.1
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.15
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.52
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.69
- Micronucleos
- Safe
- 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
- 2.57
- Rat (Acute)
- 2.47
- Rat (Chronic Oral)
- 1.87
- 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
- 329.88
- Hydration Free Energy
- -7.6
- Log(D) at pH=7.4
- 0.65
- Log(P)
- 0.29
- Log S
- -2.54
- Log(Vapor Pressure)
- -5.52
- Melting Point
- 158.59
- pKa Acid
- 7.88
- pKa Basic
- 4.21