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17-pentatricontene
- Family: Plantae - Polygonaceae
- Kingdom: Plantae
- Class: Fatty Acid
| Canonical Smiles | CCCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCCCCC |
|---|---|
| InChI | InChI=1S/C35H70/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,35H,3-32,34H2,1-2H3/b35-33+ |
| InChIKey | BLCUZCCTSBVFSV-LAPDZXRHSA-N |
| Formula | C35H70 |
| HBA | 0 |
| HBD | 0 |
| MW | 490.95 |
| Rotatable Bonds | 31 |
| TPSA | 0.0 |
| LogP | 13.68 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.94 |
| Exact Mass | 490.55 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Rumex pictus | Polygonaceae | Plantae | 1786036 |
Showing of synonyms
17-pentatricontene
17-Pentatriacontene
6971-40-0
DTXSID00881250
NSC 66519
DTXCID80909502
Blcuzcctsbvfsv-lapdzxrhsa-n
(17E)-17-Pentatriacontene
(17E)-17-Pentatriacontene #
AKOS024430359
NS00096074
- Ammar M.N, Ayoub A.N, et al. (2015). Phytochemical and Cytotoxic Studies of Rumex pictus Forssk. and Rumexvesicarius L.(Family Polygonaceae), Growing in Egypt. European Journal of Medicinal Plants, 2015, 10(3), 1-13. [View]
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.29
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.89
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -4.34
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 3.25
- Plasma Protein Binding
- 37.24
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- 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
- 2.74
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.97
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.97
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.31
- 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
- Toxic
- T. Pyriformis
- -231.6
- Rat (Acute)
- 1.47
- Rat (Chronic Oral)
- 3.31
- Fathead Minnow
- 5.23
- 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
- 489.57
- Hydration Free Energy
- -3.12
- Log(D) at pH=7.4
- 9.22
- Log(P)
- 18.17
- Log S
- -6.74
- Log(Vapor Pressure)
- -9.41
- Melting Point
- 46.11
- pKa Acid
- 13.22
- pKa Basic
- 8.22
No predicted protein targets found for this compound.