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Bornyl acetate
- Family: Plantae - Cupressaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Bicyclic Monoterpenoid
| Canonical Smiles | CC(=O)O[C@@H]1C[C@H]2C([C@]1(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/t9-,10+,12+/m0/s1 |
| InChIKey | KGEKLUUHTZCSIP-HOSYDEDBSA-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 | Tetraclinis articulata | Cupressaceae | Plantae | 13717 |
| 2 | Anthemis tigrensis | Asteraceae | Plantae | 158234 |
Showing of synonyms
Bornyl acetate
(-)-Bornyl acetate
L-bornyl acetate
5655-61-8
(-)-Borneol acetate
Bornyl acetate, (-)-
Levo-bornyl acetate
UNII-24QAP1VCUX
24QAP1VCUX
Borneol, acetate, (1S,2R,4S)-(-)-
EINECS 227-101-4
BORNYL ACETATE, L-
BORNYL ACETATE L-FORM
BORNEOL, L-, ACETATE
1S-ENDO-BORNYL ACETATE
FEMA NO. 4080
BORNEOL ACETATE, (-)-
EC 227-101-4
Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, acetate, (1S,2R,4S)-
Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, acetate, (1S-endo)-
(1S)-1,7,7-TRIMETHYLBICYCLO(2.2.1)-2-HEPTANOL ACETATE
BICYCLO(2.2.1)HEPTAN-2-OL, 1,7,7-TRIMETHYL-, ACETATE, (1S-ENDO)-
Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, acetate, (1S,2R,4S)-
(-)-BORNYL ACETATE (CONSTITUENT OF MYRRH)
227-101-4
76-49-3
Bornyl acetate [USAN]
Bicyclo[2.2.1]heptan-2-ol,1,7,7-trimethyl-, 2-acetate, (1R,2S,4R)-rel-
(-)Bronyl acetate
FEMA No. 2159
Borneol, acetate
(+/-)-Bornyl acetate
(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate
1,7,7-Trimethylbicyclo(2.2.1)heptan-2-ol acetate
Bronyl acetate
DTXSID3052228
Borneol acetate
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
Endo-bornyl acetate
Bornyl acetic ether
2-Camphanol acetate
Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, acetate, endo-
Endo-2-Camphanyl ethanoate
(-)-Bornyl acetate, 95%
213431586X
Endo-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl acetate
Bornylacetate
Bornyl ethanoate
Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, 2-acetate, (1R,2S,4R)-rel-
Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, 2-acetate, (1S,2R,4S)-
Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, acetate, (1R,2S,4R)-rel-
Bornyl Acetate (Mixture of Diastereomers)
2-Camphanyl acetate
DTXSID7041675
NSC-407158
(-)-Bornylacetat
(-)Bornyl acetate
EINECS 200-964-4
UNII-213431586X
NSC 407158
AI3-00665
(A+/-)-Bornyl acetate
L-.alpha.-bornyl acetate
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl acetate #
BORNYL ACETATE [MI]
BORNYL ACETATE [FCC]
BORNYL ACETATE [FHFI]
SCHEMBL132358
HY-N0756AR
BORNYL ACETATE [MART.]
Bornyl acetate, >=98%, FG
(-)-[(1S)-bornyl]-acetate
(-)-Bornyl acetate (Standard)
BORNYL ACETATE [WHO-DD]
CHEMBL3186761
DTXCID5030799
L-BORNYL ACETATE [FHFI]
HY-N0756A
1,7,7-Trimethylbicyclo(2.2.1)heptan-2-yl acetate, endo-
BORNYL ACETATE L-FORM [MI]
MSK40225
Tox21_303841
S3893
AKOS017343145
CCG-266560
DB14665
FB74112
(-)-Bornyl acetate, analytical standard
NCGC00357112-01
1ST40225
AS-76314
CAS-5655-61-8
CS-0017052
NS00078976
F16689
Q27105264
(-)-BORNYL ACETATE (CONSTITUENT OF MYRRH) [DSC]
[(1S,2R,4S)-1,7,7-Trimethylnorbornan-2-yl] acetate
BORNYL ACETATE (CONSTITUENT OF CHAMOMILE) [DSC]
F0001-1483
(-)-Bornyl acetate, primary pharmaceutical reference standard
(1R,2S,4R)-REL-1,7,7-TRIMETHYLBICYCLO(2.2.1)HEPTAN-2-OL 2-ACETATE
- Zidane A, Tits M, et al. (2014). Phytochemical analysis of Tetraclinis articula in relation to its vasorelaxant property.. Materials and Environmental Science, 2014, 5 (5), 1368-1375. [View]
- Sorsa A, Asfaw N. (2007). Phytochemical investigation on the aerial part of Anthemis tigreensis (chloroform extract). M.Sc. Thesis-3, Addis Ababa University, Ethiopia, 2007. [View] [PubMed]
Pubchem:
93009
Cas:
5655-61-8
Zinc:
ZINC000000388663
Nmrshiftdb2:
60018978
Chembl:
CHEMBL3186761
Comptox:
DTXSID3052228
Drugbank:
DB14665
CPRiL:
136734
SMILES: C12CC(CC1)CC2
Level: 0
Mol. Weight: 196.29 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.61
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.18
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.43
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.48
- Plasma Protein Binding
- 47.68
- 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
- 13.35
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.15
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- 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
- 4.29
- 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
- 0.11
- 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
- 245.16
- Hydration Free Energy
- -2.49
- Log(D) at pH=7.4
- 2.75
- Log(P)
- 3.12
- Log S
- -3.41
- Log(Vapor Pressure)
- -1.45
- Melting Point
- 90.21
- pKa Acid
- 11.94
- pKa Basic
- 7.19
| 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 | 0.8881 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.8881 |
| Corticosteroid-binding globulin | P08185 | CBG_HUMAN | Homo sapiens | 3 | 0.8407 |
| Corticosteroid-binding globulin | P08185 | CBG_HUMAN | Homo sapiens | 3 | 0.8407 |
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 3 | 0.8194 |
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 3 | 0.8194 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7516 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7516 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7465 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7465 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7208 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7208 |