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11,16-diacetoxyoctadeca-17-ene-12,14-diynyl ethanoate
- Family: Plantae - Araliaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Polyacetylene
| Canonical Smiles | C=CC(OC(=O)C)C#CC#CC(OC(=O)C)CCCCCCCCCCOC(=O)C |
|---|---|
| InChI | InChI=1S/C24H34O6/c1-5-23(29-21(3)26)16-13-14-18-24(30-22(4)27)17-12-10-8-6-7-9-11-15-19-28-20(2)25/h5,23-24H,1,6-12,15,17,19H2,2-4H3 |
| InChIKey | BAXRFCYMORJODF-UHFFFAOYSA-N |
| Formula | C24H34O6 |
| HBA | 6 |
| HBD | 0 |
| MW | 418.53 |
| Rotatable Bonds | 14 |
| TPSA | 78.9 |
| LogP | 4.12 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.62 |
| Exact Mass | 418.24 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cussonia zimmermannii | Araliaceae | Plantae | 1899105 |
Showing of synonyms
11,16-diacetoxyoctadeca-17-ene-12,14-diynyl ethanoate
11,16-diacetoxyoctadeca-17-ene-12,14-diynyl acetate
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.81
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.44
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.27
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.98
- Plasma Protein Binding
- 11.39
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 7.55
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.91
- Biodegradation
- Toxic
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.73
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.97
- 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
- -3.4
- Rat (Acute)
- 2.22
- Rat (Chronic Oral)
- 2.09
- Fathead Minnow
- 4.69
- 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
- 404.58
- Hydration Free Energy
- -4.0
- Log(D) at pH=7.4
- 3.85
- Log(P)
- 6.42
- Log S
- -5.24
- Log(Vapor Pressure)
- -7.16
- Melting Point
- -10.89
- pKa Acid
- 9.49
- pKa Basic
- 3.64