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Heptacosane
- Family: Plantae - Polygonaceae
- Kingdom: Plantae
- Class: Alkane
| Canonical Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCC |
|---|---|
| InChI | InChI=1S/C27H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3 |
| InChIKey | BJQWYEJQWHSSCJ-UHFFFAOYSA-N |
| Formula | C27H56 |
| HBA | 0 |
| HBD | 0 |
| MW | 380.75 |
| Rotatable Bonds | 24 |
| TPSA | 0.0 |
| LogP | 10.78 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 380.44 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Euphorbia helioscopia | Euphorbiaceae | Plantae | 154990 |
| 2 | Cupressus dupreziana | Cupressaceae | Plantae | 329083 |
| 3 | Rumex pictus | Polygonaceae | Plantae | 1786036 |
Showing of synonyms
Heptacosane
N-Heptacosane
EINECS 209-792-4
AI3-36283
DTXSID6058637
CHEBI:32941
HSDB 8357
CH3-[CH2]25-CH3
CH3-(CH2)25-CH3
NHeptacosane
DTXCID4032324
209-792-4
Bjqwyejqwhsscj-uhfffaoysa-n
593-49-7
VP371W2GJS
UNII-VP371W2GJS
MFCD00009862
N-Heptacosane 100 microg/mL in Hexane
QSPL 047
QSPL 073
Heptacosane, analytical standard
Heptacosane, >=98.0% (GC)
LMFA11000574
AKOS016013111
FH74859
HY-W269368
LS-15223
CS-0314668
H0017
NS00010782
C16045
Q151028
4557DE11-D8CE-461B-BBA4-5A5BBDA1A670
- Mohamed AH, Hegazy MF, et al. (2012). Euphorbia helioscopia: Chemical constituents and biological activities. International Journal of Phytopharmacology,2012,3(1),78-90. [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:
11636
Cas:
593-49-7
Zinc:
ZINC000006920430
Chebi:
32941
Nmrshiftdb2:
60018951
Metabolights:
MTBLC32941
Comptox:
DTXSID6058637
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.31
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.85
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -4.1
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 3.11
- Plasma Protein Binding
- 25.43
- 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
- 3.68
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.59
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.04
- 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
- Safe
- T. Pyriformis
- 6.58
- Rat (Acute)
- 1.23
- Rat (Chronic Oral)
- 3.0
- Fathead Minnow
- 4.68
- 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
- 423.19
- Hydration Free Energy
- -1.26
- Log(D) at pH=7.4
- 8.29
- Log(P)
- 14.84
- Log S
- -7.39
- Log(Vapor Pressure)
- -7.03
- Melting Point
- 58.04
- pKa Acid
- 12.41
- pKa Basic
- 9.15
| 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 | 0.7751 |
| Peridinin-chlorophyll a protein, high-salt form | O76183 | O76183_AMPCA | Amphidinium carterae | 2 | 0.7751 |
| Sodium-dependent dopamine transporter | Q7K4Y6 | DAT_DROME | Drosophila melanogaster | 2 | 0.7314 |
| Sodium-dependent dopamine transporter | Q7K4Y6 | DAT_DROME | Drosophila melanogaster | 2 | 0.7314 |