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6-methyl-5-hepten-2-one
- Family: Plantae - Burseraceae
- Kingdom: Plantae, Animalia
- Class: Ketone
| Canonical Smiles | CC(=O)CCC=C(C)C |
|---|---|
| InChI | InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3 |
| InChIKey | UHEPJGULSIKKTP-UHFFFAOYSA-N |
| Formula | C8H14O |
| HBA | 1 |
| HBD | 0 |
| MW | 126.2 |
| Rotatable Bonds | 3 |
| TPSA | 17.07 |
| LogP | 2.32 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 9 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.62 |
| Exact Mass | 126.1 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Kobus ellipsiprymnus | Bovidae | Animalia | 9962 |
| 2 | Commiphora quadricincta | Burseraceae | Plantae | 2248429 |
Showing of synonyms
6-methyl-5-hepten-2-one
6-Methylhept-5-en-2-one
110-93-0
Sulcatone
Methylheptenone
METHYL HEPTENONE
2-Methyl-2-hepten-6-one
5-HEPTEN-2-ONE, 6-METHYL-
6-Methyl-5-heptene-2-one
2-Oxo-6-methylhept-5-ene
Heptenone, methyl-
Prenylacetone
2-Methyl-6-oxo-2-heptene
409-02-9
FEMA No. 2707
NSC 15294
EINECS 203-816-7
6-Methyl-5-hepten-2-one (natural)
6-methylheptan-5-ene-2-one
BRN 1741705
DTXSID5021629
CHEBI:16310
AI3-05639
NSC-15294
DTXCID501629
448353S93V
HSDB 5565
EC 203-816-7
2-METHYL-2-HEPTENE-6-ONE
4-01-00-03493 (Beilstein Handbook Reference)
6-METHYL-5-HEPTANE-2-ONE
EINECS 206-990-2
6-METHYL-5-HEPTEN-2-KETONE
2-METHYL-2-HEPTENE-6-KETONE
METHYL-5-HEPTEN-2-ONE, 6-
6-METHYL--5-HEPTEN-2-ONE [FCC]
6-METHYL-5-HEPTANE-2-ONE [FHFI]
Heptenone, methyl
2Methylhepten2on6
2Methyl2hepten6one
6Methyl5hepten2one
2Methyl6oxo2heptene
2Oxo6methylhept5ene
5Hepten2one, 6methyl
6Methyldelta5hepten2one
6-methylhept-5-ene-2-one
6Methyl5hepten2one (natural)
DTXSID9027152
6-METHYL--5-HEPTEN-2-ONE
151648-69-0
203-816-7
206-990-2
6-Methyl-hepten-2-one
6-methyl-hept-5-en-2-one
MFCD00008905
6-Methyl hept-5-en-2-one
NSC66569
CAS-110-93-0
Isoprenylacetone
UNII-448353S93V
Filbert heptenone B
2-Methyl-6-heptenone
6-methyl-5-hepten-2-on
2-methylhept-2-en-6-one
2-methyl-hept-2-en-6-one
5-hepten-2-one, 6-methyl
CHEMBL46340
SCHEMBL157735
FEMA 2707
6-Methyl-5-hepten-2-one, 99%
NSC15294
Tox21_201381
Tox21_302899
BBL027733
LMFA12000039
NSC-66569
STK801685
AKOS006034959
CS-W011151
FS-3837
HY-W010435
Sulcatone (6-Methylhept-5-en-2-one)
NCGC00249039-01
NCGC00256420-01
NCGC00258932-01
DB-040945
M0252
NS00009133
6-Methyl-5-hepten-2-one, analytical standard
EN300-96127
C07287
D77716
6-Methyl-5-hepten-2-one, >=98%, FCC, FG
6-Methyl-5-hepten-2-one, natural, >=98%, FCC
Q3209146
6-Methyl-5-hepten-2-one, natural, >=98.0%, FCC
0VT
- Gikonyo NK, Hassanali A, et al. (2002). Odor composition of preferred (buffalo and ox) and nonpreferred (waterbuck) hosts of some Savanna tsetse flies. Journal of Chemical Ecology,2002,28(5),969-981. [View] [PubMed]
- Assad YOH, Torto B, et al. (1997). Seasonal variation in the essential oil composition of Commiphora quadricincta and its effect on the maturation of immature adults of the desert locust, Schistocerca gregaria. Phytochemistry,1997,44(5),833-841. [View] [PubMed]
Pubchem:
9862
Cas:
110-93-0
Zinc:
ZINC000000896810
Kegg Ligand:
C07287
Chebi:
16310
Nmrshiftdb2:
60019086
Metabolights:
MTBLC16310
Chembl:
CHEMBL46340
Comptox:
DTXSID5021629
Pdb Ligand:
0VT
CPRiL:
210278
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.16
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.81
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.84
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.12
- Plasma Protein Binding
- 20.56
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-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
- 9.5
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.21
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.93
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.14
- 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
- Safe
- T. Pyriformis
- 1.78
- Rat (Acute)
- 1.6
- Rat (Chronic Oral)
- 1.8
- Fathead Minnow
- 3.94
- 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
- 176.62
- Hydration Free Energy
- -3.75
- Log(D) at pH=7.4
- 1.09
- Log(P)
- 2.13
- Log S
- -1.86
- Log(Vapor Pressure)
- -0.07
- Melting Point
- -38.57
- pKa Acid
- 12.17
- pKa Basic
- 11.76
| 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 | 0.8351 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.8351 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7858 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7858 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7647 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7647 |
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 2 | 0.7587 |
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 2 | 0.7587 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7578 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7578 |
| Abscisic acid receptor PYL2 | O80992 | PYL2_ARATH | Arabidopsis thaliana | 2 | 0.7537 |
| Abscisic acid receptor PYL2 | O80992 | PYL2_ARATH | Arabidopsis thaliana | 2 | 0.7537 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 2 | 0.7449 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 2 | 0.7449 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7446 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7446 |
| Reaction center protein L chain | P0C0Y7 | RCEH_RHOSH | Rhodobacter sphaeroides | 2 | 0.7421 |
| Reaction center protein L chain | P0C0Y7 | RCEH_RHOSH | Rhodobacter sphaeroides | 2 | 0.7421 |
| Quorum-sensing transcriptional activator | Q8XBD0 | Q8XBD0_ECO57 | Escherichia coli O157:H7 | 2 | 0.7400 |
| Quorum-sensing transcriptional activator | Q8XBD0 | Q8XBD0_ECO57 | Escherichia coli O157:H7 | 2 | 0.7400 |
| 11-beta-hydroxysteroid dehydrogenase 1 | P28845 | DHI1_HUMAN | Homo sapiens | 2 | 0.7376 |
| 11-beta-hydroxysteroid dehydrogenase 1 | P28845 | DHI1_HUMAN | Homo sapiens | 2 | 0.7376 |
| Abscisic acid receptor PYL9 | Q84MC7 | PYL9_ARATH | Arabidopsis thaliana | 2 | 0.7359 |
| Abscisic acid receptor PYL9 | Q84MC7 | PYL9_ARATH | Arabidopsis thaliana | 2 | 0.7359 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7351 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7351 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 2 | 0.7295 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 2 | 0.7295 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7293 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7293 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 2 | 0.7281 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 2 | 0.7281 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 2 | 0.7270 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 2 | 0.7270 |
| Phosphotriesterase | Q5KZU5 | Q5KZU5_GEOKA | Geobacillus kaustophilus | 2 | 0.7265 |
| Phosphotriesterase | Q5KZU5 | Q5KZU5_GEOKA | Geobacillus kaustophilus | 2 | 0.7265 |
| Cytochrome P450 | Q93H81 | Q93H81_STRAX | Streptomyces avermitilis | 2 | 0.7186 |
| Cytochrome P450 | Q93H81 | Q93H81_STRAX | Streptomyces avermitilis | 2 | 0.7186 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 2 | 0.7168 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 2 | 0.7168 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7161 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7161 |
| Trichothecene 15-O-acetyltransferase TRI3 | Q9C1B7 | TRI3_FUSSP | Fusarium sporotrichioides | 2 | 0.7122 |
| Trichothecene 15-O-acetyltransferase TRI3 | Q9C1B7 | TRI3_FUSSP | Fusarium sporotrichioides | 2 | 0.7122 |