Select a section from the left sidebar
Gamma-dodecalactone
- Family: Plantae - Chenopodiaceae
- Kingdom: Plantae
- Class: Lactone
| Canonical Smiles | CCCCCCCCC1CCC(=O)O1 |
|---|---|
| InChI | InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h11H,2-10H2,1H3 |
| InChIKey | WGPCZPLRVAWXPW-UHFFFAOYSA-N |
| Formula | C12H22O2 |
| HBA | 2 |
| HBD | 0 |
| MW | 198.31 |
| Rotatable Bonds | 7 |
| TPSA | 26.3 |
| LogP | 3.44 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.92 |
| Exact Mass | 198.16 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Haloxylon scoparium | Chenopodiaceae | Plantae | 1665493 |
Showing of synonyms
Gamma-dodecalactone
4-Dodecanolide
5-octyloxolan-2-one
2(3H)-Furanone, dihydro-5-octyl-
.gamma.-Dodecalactone
Gamma-Dodecalactone (natural)
FEMA No. 2400
Dihydro-5-octylfuran-2(3H)-one
Gamma Dodecalactone
.gamma.-Dodecanolide
YX9N4581LU
DTXSID7047190
5-Octyl-dihydrofuran-2(3H)-one
EINECS 218-971-6
NSC-26511
4-Hydroxy-4-octylbutanoic acid lactone
UNII-YX9N4581LU
(GAMMA)-DODECALACTONE
DODECANO-1,4-LACTONE
4-Hydroxydodecanoic acid, .gamma.-lactone
AI3-35986
DTXCID5027190
GAMMA-DODECALACTONE [FCC]
(RS)-.GAMMA.-DODECALACTONE
2-(3H)-Furanone, 5-octyldihydro-
5-OCTYLTETRAHYDRO-2-FURANONE
.GAMMA.-DODECALACTONE [FHFI]
.GAMMA,-OCTYL-.GAMMA.-BUTYROLACTONE
4-HYDROXYDODECANOIC ACID GAMMA.-LACTONE
4-HYDROXYDODECANOIC ACID(GAMMA)-LACTONE
R-(+)-g-Dodecalactone
(RS)-GAMMA-DODECALACTONE
(+-)-GAMMA-DODECALACTONE
(+-)-.GAMMA.-DODECALACTONE
4-Hydroxydodecanoic acid, gamma-lactone
.GAMMA,-OCTYL-GAMMA-BUTYROLACTONE
148051
Gamma-dodecanolide
Wgpczplrvawxpw-uhfffaoysa-n
2305-05-7
GAMMA-DODECANOLACTONE
Dodecanolide-1,4
Dodecan-4-olide
4-Hydroxydodecanoic acid lactone
Dihydro-5-octyl-2(3H)-furanone
G-Dodecalactone
(+/-)-4-Dodecanolide
5-OCTYLDIHYDROFURAN-2(3H)-ONE
5-octyl-2-oxolanone
.gamma.-Dodecanolactone
MFCD00036499
NSC 26511
.gamma.-n-Octyl-.gamma.-N-butyrolactone
CHEMBL195215
.gamma.-Octyl-.gamma.-butyrolactone
Xi-Dihydro-5-octyl-2(3H)-furanone
(+/-)-gamma-Octyl-gamma-butyrolactone
Dodecanoic acid, 4-hydroxy-, .gamma.-lactone
Dodecalactone
Gamma-Octyl-gamma-butyrolactone
Gamma-Laurolactone
Gamma-n-Octyl-gamma-N-butyrolactone
.gamma. Dodecalactone
Gamma -Dodecanolactone
Dodecanoic acid, 4-hydroxy-, gamma-lactone
WLN: T5OVTJ E8
(+/-)-delta-dodecanolactone
5-Octyl-dihydro-furan-2-one
SCHEMBL111041
5-octyl-tetrahydro-furan-2-one
Dodecanoic acid, .gamma.-lactone
CHEBI:171837
(.+/-.)-4-n-Octylbutyrolactone
5-Octyldihydro-2(3H)-furanone #
NSC26511
Tox21_302617
BDBM50168008
LMFA07040042
AKOS015904896
(+/-)-.GAMMA.-DODECALACTONE
FG04103
(+/-)-4-N-OCTYLBUTYROLACTONE
Gamma-Dodecalactone, analytical standard
Gamma-Dodecalactone, >=97%, FCC, FG
NCGC00256822-01
AS-61143
(+/-)-Dihydro-5-octyl-2(3H)-furanone
CAS-2305-05-7
DB-003478
Gamma-Dodecalactone, natural, >=98%, FG
CS-0320646
D1576
NS00012351
D89886
Q27294762
57084-18-1
Pubchem:
16821
Cas:
2305-05-7
Gnps:
CCMSLIB00000215169
Chebi:
143727
Nmrshiftdb2:
60019127
Metabolights:
MTBLC143727
Chembl:
CHEMBL195215
Comptox:
DTXSID7047190
Bindingdb:
50168008
CPRiL:
106291
SMILES: O=C1CCCO1
Level: 0
Mol. Weight: 198.31 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.72
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.34
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.64
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.82
- Plasma Protein Binding
- 31.08
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- 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
- 7.86
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.4
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.33
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.21
- 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
- 4.01
- Rat (Acute)
- 1.5
- Rat (Chronic Oral)
- 1.87
- 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
- 281.1
- Hydration Free Energy
- -2.49
- Log(D) at pH=7.4
- 3.61
- Log(P)
- 3.55
- Log S
- -3.68
- Log(Vapor Pressure)
- -3.1
- Melting Point
- -14.98
- pKa Acid
- 9.84
- pKa Basic
- 6.37
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7721 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 2 | 0.7651 |
| Methionine aminopeptidase 1 | P53582 | MAP11_HUMAN | Homo sapiens | 2 | 0.7582 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 2 | 0.7535 |
| Phosphotriesterase | Q5KZU5 | Q5KZU5_GEOKA | Geobacillus kaustophilus | 2 | 0.7512 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7480 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7474 |
| 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase | P9WNH5 | HSAD_MYCTU | Mycobacterium tuberculosis | 2 | 0.7345 |
| Sodium/potassium-transporting ATPase subunit alpha | Q4H132 | Q4H132_SQUAC | Squalus acanthias | 2 | 0.7308 |
| Alpha/beta hydrolase fold protein | D2J2T6 | D2J2T6_9RHIZ | Ochrobactrum sp. T63 | 2 | 0.7273 |
| Phospholipase A2, major isoenzyme | P00592 | PA21B_PIG | Sus scrofa | 2 | 0.7236 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7232 |
| Quorum-sensing transcriptional activator | Q8XBD0 | Q8XBD0_ECO57 | Escherichia coli O157:H7 | 2 | 0.7205 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 2 | 0.7156 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 2 | 0.7126 |
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 2 | 0.7085 |
| Phospholipase A2 | P00593 | PA21B_BOVIN | Bos taurus | 2 | 0.7081 |
| Abscisic acid receptor PYL2 | O80992 | PYL2_ARATH | Arabidopsis thaliana | 2 | 0.7053 |