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3-thujanone
- Family: Plantae - Chenopodiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Monoterpenoid
| Canonical Smiles | O=C1CC2(C(C1C)C2)C(C)C |
|---|---|
| InChI | InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3 |
| InChIKey | USMNOWBWPHYOEA-UHFFFAOYSA-N |
| Formula | C10H16O |
| HBA | 1 |
| HBD | 0 |
| MW | 152.24 |
| Rotatable Bonds | 1 |
| TPSA | 17.07 |
| LogP | 2.26 |
| 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 | Haloxylon scoparium | Chenopodiaceae | Plantae | 1665493 |
Showing of synonyms
3-thujanone
1125-12-8
Tanacetone
1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one
Chrysanthone
THUJAN-3-ONE
D-Isothujone
Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-
1-Isopropyl-4-methylbicyclo(3.1.0)hexan-3-one
Trans-thujone
Thujone trans
3-Thujone
Bicyclo(3.1.0)hexan-3-one, 4-methyl-1-(1-methylethyl)-
(E)-Thujone
(+-)-Isothujone
Cis-Thujone (CAS)
(+)-.beta.-Thujone
MLS002693597
Absinthone
Salvone
3-Sabinanone
(+-)-Thujone
(-)-Thujone tech.
SCHEMBL122448
1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one-, (1S,4S,5R)-
Thujone (a- and b- mixture)
UNII-3110787XAY
Thujone (|A- and |A- mixture)
Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-, [1S-(1.alpha.,4.alpha.,5.alpha.)]-
NSC407281
STL453494
AKOS006230505
3110787XAY
NSC-407281
SMR001559544
DB-071894
NS00125787
D92431
Q27121853
4-Methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one, 9CI
Pubchem:
11027
Cas:
1125-12-8
Chebi:
50040
Nmrshiftdb2:
60075787
Metabolights:
MTBLC50040
Comptox:
DTXSID20859476
CPRiL:
70650
SMILES: C12C(C1)CC(=O)C2
Level: 0
Mol. Weight: 152.24 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.49
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.240
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.59
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.480
- Plasma Protein Binding
- 20.28
- 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
- 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
- 12.970
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.530
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.280
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 3.620
- 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
- 2.650
- Rat (Acute)
- 2.290
- Rat (Chronic Oral)
- 1.330
- Fathead Minnow
- 3.670
- 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
- 214.210
- Hydration Free Energy
- -3.660
- Log(D) at pH=7.4
- 1.640
- Log(P)
- 2.53
- Log S
- -1.98
- Log(Vapor Pressure)
- -0.84
- Melting Point
- 41.46
- pKa Acid
- 9.86
- pKa Basic
- 9.11
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.8648 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7752 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7683 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7564 |
| Cytochrome P450 monooxygenase | Q5YNS8 | Q5YNS8_NOCFA | Nocardia farcinica | 2 | 0.7544 |
| Trichodiene synthase | P13513 | TRI5_FUSSP | Fusarium sporotrichioides | 2 | 0.7371 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7332 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7272 |
| Retinol-binding protein 4 | P18902 | RET4_BOVIN | Bos taurus | 2 | 0.7225 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.7202 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.7180 |
| Nuclear receptor ROR-beta | P45446 | RORB_RAT | Rattus norvegicus | 2 | 0.7177 |
| Prostaglandin reductase 2 | Q8N8N7 | PTGR2_HUMAN | Homo sapiens | 2 | 0.7102 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7032 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | P14061 | DHB1_HUMAN | Homo sapiens | 2 | 0.7016 |