Select a section from the left sidebar
Bornyl acetate
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Monoterpene
| Canonical Smiles | CC(=O)OC1CC2C(C1(C)CC2)(C)C |
|---|---|
| InChI | InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3 |
| InChIKey | KGEKLUUHTZCSIP-UHFFFAOYSA-N |
| Formula | C12H20O2 |
| HBA | 2 |
| HBD | 0 |
| MW | 196.29 |
| Rotatable Bonds | 1 |
| TPSA | 26.3 |
| LogP | 2.76 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.92 |
| Exact Mass | 196.15 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Artemisia herba-alba | Asteraceae | Plantae | 72329 |
| 2 | Tetraclinis articulata | Cupressaceae | Plantae | 13717 |
| 3 | Cupressus arizonica | Cupressaceae | Plantae | 49011 |
| 4 | Launaea resedifolia | Asteraceae | Plantae | 43198 |
Showing of synonyms
Bornyl acetate
92618-89-8
Acetic acid 1,7,7-trimethyl-bicyclo(2.2.1)hept-2-yl ester
Acetic acid 1,7,7-trimethyl-bicyclo[2.2.1]hept-2-yl ester
Isobornyl acetate
Borneol, acetate
1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate
Bornyl acetic ether
2-Camphanol acetate
Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, acetate
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl acetate
Endo-2-Camphanyl ethanoate
D,L-Isobornyl Acetate
L-(-)-Bornyl acetate
Acetic acid, 1,7,7-trimethyl-bicyclo[2.2.1]hept-2-yl ester
Endo-bornyl acetate
MFCD00867808
NSC-407158
NCGC00159354-02
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl acetate #
Endo-(1S)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl acetate
SCHEMBL117760
(+)-Acetic acid bornyl ester
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CHEMBL1439452
DTXSID80859098
CHEBI:232534
HMS3264P09
Pharmakon1600-01502510
BBL033932
NSC163480
NSC407158
NSC759844
STK079562
AKOS005392232
CCG-213841
NSC-163480
NSC-759844
NCGC00159354-03
NCGC00159354-06
NCI60_020169
VS-12345
DB-066148
DB-072157
CS-0313797
NS00009276
AB01563199_01
1,7-Trimethylbicyclo[2.2.1]heptan-2-ol acetate
SR-01000944256
SR-01000944256-1
BRD-A41385909-001-01-3
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate
Bicyclo[2.2.1]heptan-2-ol,7,7-trimethyl-, acetate, endo-
Endo-(1R)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl acetate
Bicyclo[2.2.1]heptan-2-ol,1,7,7-trimethyl-,2-acetate,(1S,2R,4S)-
- Zellagui A, Gherraf N, et al. (2012). Chemical composition and antibacterial activity of the essential oils from Launaea resedifolia L.. Organic and Medicinal Chemistry Letters,2012,2(1),2. [View] [PubMed]
- Cheraif I, Jannet HB, et al. (2007). Chemical composition and antimicrobial activity of essential oils of Cupressus arizonica Greene. Biochemical Systematics and Ecology,2007,35,813 -820. [View]
- Belhattab R, Amor L, et al. (2014). Essential oil from Artemisia herba-alba Asso grown wild in Algeria: variability assessment and comparison with an updated literature survey.. Arabian Journal of Chemistry,2014,7,243-251. [View]
- Zidane A, Tits M, et al. (2014). Phytochemical analysis of Tetraclinis articula in relation to its vasorelaxant property. Journal of Materials and Environmental Sciences,2014,5(5),1368-1375. [View]
CPRiL:
136734
SMILES: C12CC(CC1)CC2
Level: 0
Mol. Weight: 196.29 g/mol
Antimicrobial
Absorption
- Caco-2 (logPapp)
- -4.6
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.18
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.46
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.48
- Plasma Protein Binding
- 21.04
- 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
- 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
- 13.25
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.34
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.27
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.4
- 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
- 2.08
- Rat (Acute)
- 1.54
- Rat (Chronic Oral)
- 1.45
- Fathead Minnow
- 3.83
- 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
- 240.66
- Hydration Free Energy
- -2.51
- Log(D) at pH=7.4
- 2.75
- Log(P)
- 3.09
- Log S
- -3.46
- Log(Vapor Pressure)
- -1.34
- Melting Point
- 80.6
- pKa Acid
- 12.01
- pKa Basic
- 7.18
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.8964 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.8964 |
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 3 | 0.8215 |
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 3 | 0.8215 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7739 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7739 |
| Corticosteroid-binding globulin | P08185 | CBG_HUMAN | Homo sapiens | 3 | 0.7515 |
| Corticosteroid-binding globulin | P08185 | CBG_HUMAN | Homo sapiens | 3 | 0.7515 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7428 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7428 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.7387 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.7387 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7115 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7115 |
| 3-alpha-hydroxysteroid dehydrogenase | P23457 | DIDH_RAT | Rattus norvegicus | 3 | 0.7053 |
| 3-alpha-hydroxysteroid dehydrogenase | P23457 | DIDH_RAT | Rattus norvegicus | 3 | 0.7053 |