Select a section from the left sidebar
Tridecan-2-one
- Family: Plantae - Rutaceae
- Kingdom: Plantae
- Class: Lipid
| Canonical Smiles | CCCCCCCCCCCC(=O)C |
|---|---|
| InChI | InChI=1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3-12H2,1-2H3 |
| InChIKey | CYIFVRUOHKNECG-UHFFFAOYSA-N |
| Formula | C13H26O |
| HBA | 1 |
| HBD | 0 |
| MW | 198.35 |
| Rotatable Bonds | 10 |
| TPSA | 17.07 |
| LogP | 4.5 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.92 |
| Exact Mass | 198.2 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Zanthoxylum zanthoxyloides | Rutaceae | Plantae | 2099548 |
Showing of synonyms
Tridecan-2-one
2-TRIDECANONE
Methyl undecyl ketone
Mathyl undecyl kepoje
2-Tridecankje
FEMA No. 3388
2-Tridecanone (natural)
EINECS 209-784-0
UNII-5Q35VHX26K
5Q35VHX26K
DTXSID4022070
CHEBI:77928
AI3-04238
NSC-14763
2-TRIDECANONE [FCC]
2-TRIDECANONE [FHFI]
DTXCID302070
FEMA 3388
2Tridecanone (natural)
HENDECYLMETHYLKETONE
Cyifvruohknecg-uhfffaoysa-n
593-08-8
Hendecyl methyl ketone
Tridecanone-2
Methyl n-undecyl ketone
TRIDECANONE
MFCD00008968
NSC 14763
2-Tridecanone, 99%
N-BUTYL-n-OCTYL KETONE
SCHEMBL119126
CHEMBL480097
2-Tridecanone, >=96%, FG
2-Tridecanone, analytical standard
NSC14763
Tox21_301838
LMFA12000058
AKOS009158653
2-Tridecanone, >=98%, natural, FG
CS-W010527
HY-W009811
NCGC00255260-01
CAS-593-08-8
PD158263
2-Tridecanone, purum, >=97.0% (GC)
DB-003333
NS00013250
T0415
D78019
A832256
Q27147536
2TD
- Andima M, Coghi P, et al. (2020). Antiproliferative Activity of Secondary Metabolites from Zanthoxylum zanthoxyloides Lam: In vitro and in silico Studies. Pharmacognosy Communications,2020,10(1)44-51.. [View]
Pubchem:
11622
Cas:
593-08-8
Zinc:
ZINC000001653218
Chebi:
77928
Nmrshiftdb2:
60019286
Metabolights:
MTBLC77928
Chembl:
CHEMBL480097
Comptox:
DTXSID4022070
CPRiL:
164606
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.6
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.96
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.98
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.13
- Plasma Protein Binding
- 31.42
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 9.16
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 2.07
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.78
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.55
- 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
- 4.93
- Rat (Acute)
- 1.36
- Rat (Chronic Oral)
- 2.03
- Fathead Minnow
- 3.92
- 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
- 256.95
- Hydration Free Energy
- -1.53
- Log(D) at pH=7.4
- 4.16
- Log(P)
- 4.99
- Log S
- -4.89
- Log(Vapor Pressure)
- -2.27
- Melting Point
- 30.42
- pKa Acid
- 11.21
- pKa Basic
- 11.15
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.7925 |
| Sodium/potassium-transporting ATPase subunit alpha | Q4H132 | Q4H132_SQUAC | Squalus acanthias | 2 | 0.7804 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7778 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 2 | 0.7675 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 2 | 0.7625 |
| Methionine aminopeptidase 1 | P53582 | MAP11_HUMAN | Homo sapiens | 2 | 0.7589 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7535 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 2 | 0.7514 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7483 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 2 | 0.7445 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 2 | 0.7419 |
| 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase | P9WNH5 | HSAD_MYCTU | Mycobacterium tuberculosis | 2 | 0.7408 |
| Carnitine O-acetyltransferase | P47934 | CACP_MOUSE | Mus musculus | 2 | 0.7373 |
| Methylketone synthase I | E0YCS2 | E0YCS2_SOLHA | Solanum habrochaites | 2 | 0.7353 |
| Reaction center protein L chain | P0C0Y7 | RCEH_RHOSH | Rhodobacter sphaeroides | 2 | 0.7301 |
| Quorum-sensing transcriptional activator | Q8XBD0 | Q8XBD0_ECO57 | Escherichia coli O157:H7 | 2 | 0.7299 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7262 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7230 |
| thiamine diphosphokinase | Q82ZE3 | Q82ZE3_ENTFA | Enterococcus faecalis | 2 | 0.7205 |
| Phospholipase A2, major isoenzyme | P00592 | PA21B_PIG | Sus scrofa | 2 | 0.7201 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 2 | 0.7195 |
| Phosphotriesterase | Q5KZU5 | Q5KZU5_GEOKA | Geobacillus kaustophilus | 2 | 0.7162 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7065 |