Select a section from the left sidebar
Tritriacontan-1-ol
- Family: Plantae - Leguminosae/Fabaceae
- Kingdom: Plantae
- Class: Alcohol
| Canonical Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO |
|---|---|
| InChI | InChI=1S/C33H68O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34/h34H,2-33H2,1H3 |
| InChIKey | ZERSFCCIRKUIFX-UHFFFAOYSA-N |
| Formula | C33H68O |
| HBA | 1 |
| HBD | 1 |
| MW | 480.91 |
| Rotatable Bonds | 31 |
| TPSA | 20.23 |
| LogP | 12.09 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 480.53 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Dialium excelsum | Leguminosae/Fabaceae | Plantae | 1608024 |
Showing of synonyms
Tritriacontan-1-ol
1-Tritriacontanol
Tritriacontanol
71353-61-2
DTXSID00221556
DTXCID30144047
N-tritriacontanol
SCHEMBL810872
ZERSFCCIRKUIFX-UHFFFAOYSA-N
LMFA05000604
- Awantu A, Lenta B, et al. (2011). Dialiumoside, an Olean-18-ene Triterpenoid from Dialium excelsum. Zeitschrift für Naturforschung B. 2011, 66(6), 624-628. [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
- -3.63
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -4.26
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.96
- Plasma Protein Binding
- 42.92
- 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
- 3.35
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.03
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.27
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.48
- 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
- -137.18
- Rat (Acute)
- 1.37
- Rat (Chronic Oral)
- 3.15
- Fathead Minnow
- 4.66
- 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
- 500.13
- Hydration Free Energy
- -2.76
- Log(D) at pH=7.4
- 8.58
- Log(P)
- 16.11
- Log S
- -7.01
- Log(Vapor Pressure)
- -10.81
- Melting Point
- 90.68
- pKa Acid
- 12.84
- pKa Basic
- 6.79
No predicted protein targets found for this compound.