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Fenchone
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Monoterpene
| Canonical Smiles | O=C1C2(C)CCC(C1(C)C)C2 |
|---|---|
| InChI | InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3 |
| InChIKey | LHXDLQBQYFFVNW-UHFFFAOYSA-N |
| Formula | C10H16O |
| HBA | 1 |
| HBD | 0 |
| MW | 152.24 |
| Rotatable Bonds | 0 |
| TPSA | 17.07 |
| LogP | 2.4 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.9 |
| Exact Mass | 152.12 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Foeniculum vulgare | Apiaceae | Plantae | 2849586 |
| 2 | Plectranthus marrubioides | Lamiaceae | Plantae | 204214 |
Showing of synonyms
Fenchone
1,3,3-Trimethylbicyclo[2.2.1]heptan-2-one
1195-79-5
Dl-fenchone
Alpha-Fenchone
Fenchon
1,3,3-Trimethyl-2-norbornanone
1,3,3-Trimethyl-2-norcamphanone
Bicyclo[2.2.1]heptan-2-one, 1,3,3-trimethyl-, (1S,4R)-
Fenchan-2-one
NSC 8896
NSC 122687
CHEBI:4999
DTXSID9025324
Fenchon [German]
(.+/-.)-Fenchone
DTXCID305324
1,3,3-Trimethylbicyclo(2.2.1)heptan-2-one
EINECS 214-804-6
2,2,4-trimethylbicyclo[2.2.1]heptan-3-one
BRN 1861492
AI3-00736
Bicyclo(2.2.1)heptan-2-one, 1,3,3-trimethyl-, (1S,4R)-
2,2,4-trimethylbicyclo(2.2.1)heptan-3-one
FENCHONE [WHO-DD]
2-07-00-00093 (Beilstein Handbook Reference)
1,3,3Trimethylnorcamphor
1,3,3Trimethyl2norbornanone
1,3,3Trimethyl2norcamphanone
2Norbornanone, 1,3,3trimethyl
1,3,3Trimethylbicyclo(2.2.1)heptan2one
CAS-1195-79-5
Bicyclo(2.2.1)heptan2one, 1,3,3trimethyl
Bicyclo2.2.1heptan-2-one, 1,3,3-trimethyl-, (1S,4R)-
214-804-6
Fenchone, (+-)-isomer
2-Norbornanone, 1,3,3-trimethyl-
126-21-6
D-FENCHONE, 96
NCGC00166292-01
1,3-Trimethylnorcamphor
1,3-Trimethyl-2-norbornanone
1,3-Trimethyl-2-norcamphanone
2-Norbornanone,3,3-trimethyl-
WLN: L55 A CVTJ B1 D1 D1
1,3-Trimethylbicyclo[2.2.1]heptan-2-one
Bicyclo[2.2.1]heptan-2-one,3,3-trimethyl-
Iso-Fenchone
MFCD00151104
(1R)-1,3,3-Trimethylbicyclo[2.2.1]heptan-2-one
SCHEMBL57584
CHEMBL2268554
NSC8896
Tox21_112396
BBL018824
MFCD00248429
NSC122687
S5934
STK802502
AKOS009158536
LMPR0102120016
VS-06784
DB-017638
DB-070766
F0163
F0164
NS00012481
1.3.3-trimethylbicyclo(2.2.1)heptan-2-one
EN300-54085
C09859
SBI-0653876.0001
1,3,3-Trimethyl-bicyclo[2.2.1]heptan-2-one
Bicyclo[2.2.1]heptane-2-one,1,3,3-trimethyl
Q414784
SR-01000945193
SR-01000945193-1
Z804948554
Bicyclo[2.2.1]heptan-2-one, 1,3,3-trimethyl-, (.+/-.)-
- Zoubiri S, Baaliouamer A, et al. (2014). Chemical composition and larvicidal activity of Algerian Foeniculum vulgare seed essential oil. Arabian Journal of Chemistry,2014,7,480-485. [View]
- Omolo MO, Okinyo D, et al. (2004). Repellency of essential oils of some Kenyan plants against Anopheles gambiae. Phytochemistry,2004,65(20),2797-2802. [View] [PubMed]
Pubchem:
14525
Cas:
1195-79-5
Kegg Ligand:
C09859
Chebi:
4999
Nmrshiftdb2:
10008911
Metabolights:
MTBLC4999
Chembl:
CHEMBL2268554
Comptox:
DTXSID9025324
CPRiL:
155030
SMILES: C12C(=O)CC(C1)CC2
Level: 0
Mol. Weight: 152.24 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.46
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.170
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.44
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.480
- Plasma Protein Binding
- 23.09
- 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
- 12.290
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.420
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.270
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 3.400
- 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
- 2.120
- Rat (Acute)
- 1.540
- Rat (Chronic Oral)
- 1.310
- Fathead Minnow
- 3.640
- 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
- 202.940
- Hydration Free Energy
- -3.660
- Log(D) at pH=7.4
- 2.200
- Log(P)
- 3.45
- Log S
- -2.03
- Log(Vapor Pressure)
- -0.71
- Melting Point
- 27.03
- pKa Acid
- 11.67
- pKa Basic
- 8.72
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7286 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7286 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7275 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7275 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7237 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7237 |
| Enoyl-[acyl-carrier-protein] reductase [NADH] | P9WGR1 | INHA_MYCTU | Mycobacterium tuberculosis | 2 | 0.7196 |
| Enoyl-[acyl-carrier-protein] reductase [NADH] | P9WGR1 | INHA_MYCTU | Mycobacterium tuberculosis | 2 | 0.7196 |
| 2-aminohexano-6-lactam racemase | Q7M181 | ACLR_ACHOB | Achromobacter obae | 2 | 0.7168 |
| 2-aminohexano-6-lactam racemase | Q7M181 | ACLR_ACHOB | Achromobacter obae | 2 | 0.7168 |
| Aromatase | P11511 | CP19A_HUMAN | Homo sapiens | 2 | 0.7109 |
| Aromatase | P11511 | CP19A_HUMAN | Homo sapiens | 2 | 0.7109 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.7100 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.7100 |
| 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase | P19992 | HSD_STREX | Streptomyces exfoliatus | 2 | 0.7001 |
| 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase | P19992 | HSD_STREX | Streptomyces exfoliatus | 2 | 0.7001 |