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Triacontane
- Family: Plantae - Polygonaceae
- Kingdom: Plantae
-
Class: Alkane
- Subclass: N-Alkane
| Canonical Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC |
|---|---|
| InChI | InChI=1S/C30H62/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3 |
| InChIKey | JXTPJDDICSTXJX-UHFFFAOYSA-N |
| Formula | C30H62 |
| HBA | 0 |
| HBD | 0 |
| MW | 422.83 |
| Rotatable Bonds | 27 |
| TPSA | 0.0 |
| LogP | 11.95 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 422.49 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Sida spinosa | Malvaceae | Plantae | 108380 |
| 2 | Cupressus dupreziana | Cupressaceae | Plantae | 329083 |
| 3 | Leucas martinicensis | Lamiaceae | Plantae | 483832 |
| 4 | Rumex pictus | Polygonaceae | Plantae | 1786036 |
Showing of synonyms
Triacontane
N-Triacontane
638-68-6
CHEBI:31006
UNII-47A73V7096
EINECS 211-349-5
NSC 158661
NSC-158661
47A73V7096
DTXSID0060935
HSDB 8360
CH3-(CH2)28-CH3
CH3-[CH2]28-CH3
DTXCID9044110
211-349-5
MFCD00009410
Triacontane, analytical standard
Triacontane, 98%
N-Triacontane 100 microg/mL in Hexane
CHEMBL1482375
LMFA11000588
N-C-30
NSC158661
STL564700
AKOS024257521
HY-W142855
NCGC00165977-01
AS-48050
DB-054569
CS-0204888
NS00010795
T0594
F17598
Q151058
A387C655-6236-4AC5-80E3-45EDC0B765D1
- Ele S, G/Yesus T, et al. (2007). Chemical studies of Leucas martinicensis. M.Sc. Thesis, Addis Ababa University, Ethiopia,2007. [View] [PubMed]
- Darwish FM, Reinecke MG (2003). Ecdysteroids and other constituents from Sida spinosa L. Phytochemistry,2003,62(8),1179-1184. [View] [PubMed]
- 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:
12535
Cas:
638-68-6
Zinc:
ZINC000006920422
Chebi:
31006
Nmrshiftdb2:
60019064
Metabolights:
MTBLC31006
Chembl:
CHEMBL1482375
Comptox:
DTXSID0060935
CPRiL:
421403
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
- -4.23
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 3.24
- Plasma Protein Binding
- 28.91
- 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
- 1.49
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.09
- 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
- -8.61
- Rat (Acute)
- 1.26
- Rat (Chronic Oral)
- 3.15
- Fathead Minnow
- 4.78
- 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
- 452.32
- Hydration Free Energy
- -2.21
- Log(D) at pH=7.4
- 8.94
- Log(P)
- 16.43
- Log S
- -7.33
- Log(Vapor Pressure)
- -8.25
- Melting Point
- 64.35
- pKa Acid
- 12.8
- pKa Basic
- 9.0
| 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 | 0.7851 |
| Peridinin-chlorophyll a protein, high-salt form | O76183 | O76183_AMPCA | Amphidinium carterae | 2 | 0.7851 |