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Hentriacontane
- Family: Plantae - Polygonaceae
- Kingdom: Plantae
-
Class: Alkane
- Subclass: N-Alkane
| Canonical Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC |
|---|---|
| InChI | InChI=1S/C31H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3 |
| InChIKey | IUJAMGNYPWYUPM-UHFFFAOYSA-N |
| Formula | C31H64 |
| HBA | 0 |
| HBD | 0 |
| MW | 436.85 |
| Rotatable Bonds | 28 |
| TPSA | 0.0 |
| LogP | 12.34 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 436.5 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cupressus dupreziana | Cupressaceae | Plantae | 329083 |
| 2 | Cynara cardunculus | Asteraceae | Plantae | 4265 |
| 3 | Rumex pictus | Polygonaceae | Plantae | 1786036 |
Showing of synonyms
Hentriacontane
N-Hentriacontane
Hentriacontan
CHEBI:5659
DTXSID0075443
HSDB 8361
CH3-[CH2]29-CH3
CH3-(CH2)29-CH3
DTXCID3043603
685-676-0
Iujamgnypwyupm-uhfffaoysa-n
630-04-6
Untriacontane
6SDG640HL3
UNII-6SDG640HL3
N-Hentriacontanone
N-Hentriacontane 100 microg/mL in Hexane
CHEMBL257490
Hentriacontane, analytical standard
HY-N9971
LMFA11000573
MFCD00048745
N-C-31
STL564734
AKOS015843210
LS-15322
CS-0227064
H0012
NS00010791
C08376
T72739
Q151082
441529E2-C629-4003-A2DD-9134C4C1801B
- Koubaa I, Damak M, et al. (1999). Constituents of Cynara cardunculus. Fitoterapia,1999,70,212-213. [View]
- 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]
- Piovetti L, Yani A, et al. (1981). Waxes of cupressus dupreziana and cupressus sempervirens. Phytochemistry,1981,20(5),1135-1136. [View]
Pubchem:
12410
Cas:
630-04-6
Zinc:
ZINC000008221060
Kegg Ligand:
C08376
Chebi:
5659
Nmrshiftdb2:
60018718
Chembl:
CHEMBL257490
Comptox:
DTXSID0075443
CPRiL:
154702
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.34
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.84
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -4.27
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 3.28
- Plasma Protein Binding
- 30.08
- 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
- 3.37
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.46
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.12
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.14
- 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
- -21.64
- Rat (Acute)
- 1.28
- Rat (Chronic Oral)
- 3.2
- Fathead Minnow
- 4.81
- 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
- 461.53
- Hydration Free Energy
- -2.48
- Log(D) at pH=7.4
- 9.15
- Log(P)
- 16.96
- Log S
- -7.32
- Log(Vapor Pressure)
- -8.59
- Melting Point
- 66.18
- pKa Acid
- 12.92
- pKa Basic
- 8.95
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Peridinin-chlorophyll a protein, high-salt form | O76183 | O76183_AMPCA | Amphidinium carterae | 2 | 0.7760 |
| Peridinin-chlorophyll a protein, high-salt form | O76183 | O76183_AMPCA | Amphidinium carterae | 2 | 0.7760 |
| Sodium-dependent dopamine transporter | Q7K4Y6 | DAT_DROME | Drosophila melanogaster | 2 | 0.7747 |
| Sodium-dependent dopamine transporter | Q7K4Y6 | DAT_DROME | Drosophila melanogaster | 2 | 0.7747 |