Select a section from the left sidebar
Nonacosane
- Family: Plantae - Polygonaceae
- Kingdom: Plantae
-
Class: Alkane
- Subclass: N-Alkane
| Canonical Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCC |
|---|---|
| InChI | InChI=1S/C29H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3 |
| InChIKey | IGGUPRCHHJZPBS-UHFFFAOYSA-N |
| Formula | C29H60 |
| HBA | 0 |
| HBD | 0 |
| MW | 408.8 |
| Rotatable Bonds | 26 |
| TPSA | 0.0 |
| LogP | 11.56 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 408.47 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cupressus dupreziana | Cupressaceae | Plantae | 329083 |
| 2 | Rumex pictus | Polygonaceae | Plantae | 1786036 |
Showing of synonyms
Nonacosane
N-Nonacosane
630-03-5
UNII-IGL1697BK1
CHEBI:7613
IGL1697BK1
EINECS 211-126-2
CELIDONIOL, DEOXY-
AI3-36284
DTXSID2060884
HSDB 8359
CH3-(CH2)27-CH3
CH3-[CH2]27-CH3
DTXCID8043602
211-126-2
MFCD00009356
Nonacosane -
Octacosane, methyl-
Celidoniol, deoxy- (7CI)
Nonacosane, 99%
Nonacosane (Standard)
Nonacosane, analytical standard
CHEMBL428955
HY-N5127R
HY-N5127
LMFA11000005
N-C-29
AKOS015902539
AS-56220
DB-054368
CS-0032473
N0167
NS00010790
C08384
P50001
Q151038
DC7C60EC-A78D-4260-BEE6-9249D1D69C33
- 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:
12409
Cas:
630-03-5
Gnps:
CCMSLIB00006412158
Zinc:
ZINC000006920421
Kegg Ligand:
C08384
Chebi:
7613
Nmrshiftdb2:
60018548
Metabolights:
MTBLC7613
Chembl:
CHEMBL428955
Comptox:
DTXSID2060884
No compound-protein relationship available.
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
- -3.85
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -4.19
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 3.19
- Plasma Protein Binding
- 27.74
- 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
- 3.47
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.52
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.08
- 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
- -0.78
- Rat (Acute)
- 1.25
- Rat (Chronic Oral)
- 3.1
- Fathead Minnow
- 4.75
- 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
- 442.93
- Hydration Free Energy
- -2.05
- Log(D) at pH=7.4
- 8.71
- Log(P)
- 15.9
- Log S
- -7.35
- Log(Vapor Pressure)
- -7.85
- Melting Point
- 62.38
- pKa Acid
- 12.67
- pKa Basic
- 9.05
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 2 | 0.7982 |
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 2 | 0.7982 |
| Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 2 | 0.7736 |
| Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 2 | 0.7736 |
| Peridinin-chlorophyll a protein, high-salt form | O76183 | O76183_AMPCA | Amphidinium carterae | 2 | 0.7736 |
| Peridinin-chlorophyll a protein, high-salt form | O76183 | O76183_AMPCA | Amphidinium carterae | 2 | 0.7736 |
| Cellular retinoic acid-binding protein 2 | P29373 | RABP2_HUMAN | Homo sapiens | 2 | 0.7735 |
| Cellular retinoic acid-binding protein 2 | P29373 | RABP2_HUMAN | Homo sapiens | 2 | 0.7735 |
| Albumin | P02768 | ALBU_HUMAN | Homo sapiens | 2 | 0.7722 |
| Albumin | P02768 | ALBU_HUMAN | Homo sapiens | 2 | 0.7722 |
| Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 2 | 0.7668 |
| Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 2 | 0.7668 |
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 2 | 0.7656 |
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 2 | 0.7656 |
| Acetylcholinesterase | P21836 | ACES_MOUSE | Mus musculus | 2 | 0.7606 |
| Acetylcholinesterase | P21836 | ACES_MOUSE | Mus musculus | 2 | 0.7606 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 2 | 0.7339 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 2 | 0.7339 |
| Steroid Delta-isomerase | P00947 | SDIS_COMTE | Comamonas testosteroni | 2 | 0.7287 |
| Steroid Delta-isomerase | P00947 | SDIS_COMTE | Comamonas testosteroni | 2 | 0.7287 |
| Bifunctional epoxide hydrolase 2 | P34913 | HYES_HUMAN | Homo sapiens | 2 | 0.7005 |
| Bifunctional epoxide hydrolase 2 | P34913 | HYES_HUMAN | Homo sapiens | 2 | 0.7005 |