Select a section from the left sidebar
2,3-heptanedione
- Family: Plantae - Cannabaceae
- Kingdom: Plantae
- Class: Diketone
| Canonical Smiles | CCCCC(=O)C(=O)C |
|---|---|
| InChI | InChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H3 |
| InChIKey | FJPGAMCQJNLTJC-UHFFFAOYSA-N |
| Formula | C7H12O2 |
| HBA | 2 |
| HBD | 0 |
| MW | 128.17 |
| Rotatable Bonds | 4 |
| TPSA | 34.14 |
| LogP | 1.33 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 9 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.71 |
| Exact Mass | 128.08 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Celtis africana | Cannabaceae | Plantae | 266494 |
Showing of synonyms
2,3-heptanedione
96-04-8
Heptane-2,3-dione
Acetyl valeryl
Valerylacetyl
Acetyl pentanoyl
FEMA No. 2543
DK55DDE86P
EINECS 202-472-5
NSC 31668
NSC-31668
DTXSID4059128
2,3-HEPTANDIONE [FCC]
2,3-HEPTANEDIONE [FHFI]
2,3-HEPTANDIONE
DTXCID5048978
202-472-5
Acetylvaleryl
MFCD00036550
CHEBI:88623
UNII-DK55DDE86P
2,3-Dioxoheptane
SCHEMBL109416
CHEMBL364588
BDBM22769
FEMA 2543
NSC31668
2,3-Heptanedione, >=97%, FG
LMFA12000013
AKOS015841115
LS-13310
DB-260322
CS-0329990
H0422
NS00022908
D90861
Q26841270
InChI=1/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H
Heptan-2,3-dione
- Kudzanai IT, Evonia KN, et al. (2020). Antibacterial activity and gas chromatography mass spectrometry (GC–MS)-based metabolite profiles of Celtis africana and its endophytic extracts. Industrial Crops and Products, 2020,157, 112933. [View]
Pubchem:
60983
Cas:
96-04-8
Zinc:
ZINC000001663926
Chebi:
88623
Nmrshiftdb2:
20112352
Chembl:
CHEMBL364588
Comptox:
DTXSID4059128
Bindingdb:
22769
CPRiL:
423341
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.19
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.12
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.76
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.16
- Plasma Protein Binding
- 18.7
- 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
- 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
- 9.61
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.54
- Biodegradation
- Toxic
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.12
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 2.99
- 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
- 3.07
- Rat (Acute)
- 1.58
- Rat (Chronic Oral)
- 1.86
- Fathead Minnow
- 3.4
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 163.23
- Hydration Free Energy
- -5.25
- Log(D) at pH=7.4
- 0.82
- Log(P)
- 1.45
- Log S
- -1.09
- Log(Vapor Pressure)
- -0.27
- Melting Point
- -19.01
- pKa Acid
- 10.65
- pKa Basic
- 9.41
| 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 | 0.7735 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7730 |
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 2 | 0.7423 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 2 | 0.7361 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7296 |
| Phospholipase A2 | P00593 | PA21B_BOVIN | Bos taurus | 2 | 0.7218 |
| Reaction center protein L chain | P0C0Y7 | RCEH_RHOSH | Rhodobacter sphaeroides | 2 | 0.7208 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7201 |
| Muconolactone Delta-isomerase | Q8G9L0 | Q8G9L0_RHOOP | Rhodococcus opacus | 2 | 0.7193 |
| Abscisic acid receptor PYL9 | Q84MC7 | PYL9_ARATH | Arabidopsis thaliana | 2 | 0.7155 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 2 | 0.7144 |
| Phospholipase A2, major isoenzyme | P00592 | PA21B_PIG | Sus scrofa | 2 | 0.7118 |
| Quorum-sensing transcriptional activator | Q8XBD0 | Q8XBD0_ECO57 | Escherichia coli O157:H7 | 2 | 0.7102 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7067 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 2 | 0.7051 |