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Borneol
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Monoterpene Alcohol
| Canonical Smiles | OC1CC2C(C1(C)CC2)(C)C |
|---|---|
| InChI | InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3 |
| InChIKey | DTGKSKDOIYIVQL-UHFFFAOYSA-N |
| Formula | C10H18O |
| HBA | 1 |
| HBD | 1 |
| MW | 154.25 |
| Rotatable Bonds | 0 |
| TPSA | 20.23 |
| LogP | 2.19 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 154.14 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Artemisia herba-alba | Asteraceae | Plantae | 72329 |
| 2 | Artemisia herba | Asteraceae | Plantae | 268028 |
| 3 | Achillea ligustica | Asteraceae | Plantae | 282745 |
| 4 | Thymus maroccanus | Lamiaceae | Plantae | 49990 |
| 5 | Thymus broussonetii | Lamiaceae | Plantae | 751869 |
| 6 | Tetraclinis articulata | Cupressaceae | Plantae | 13717 |
| 7 | Cupressus dupreziana | Cupressaceae | Plantae | 329083 |
| 8 | Ocimum kilimandscharicum | Lamiaceae | Plantae | 1224218 |
| 9 | Plectranthus marrubioides | Lamiaceae | Plantae | 204214 |
Showing of synonyms
Borneol
1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol
507-70-0
10385-78-1
6627-72-1
(+/-)-Isoborneol
DL-Isoborneol
DL-Borneol
Sumatra camphor
Borneo camphor
1,7,7-trimethylnorbornan-2-ol
CHEBI:28093
Endo-2-Bornanol
1,7,7-Trimethylbicyclo(2.2.1)heptan-2-ol
Endo-Borneol
Borneol, exo-
(+/-)-borneol
BORNEOL, (L)
MFCD00066427
(+)-Borneol 100 microg/mL in Methanol
Borneol - EP
Exo-1,7,7-Trimethylbicyclo(2.2.1)-2-heptanol
1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol, exo- #
Endo-(1R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol
SCHEMBL56714
CHEMBL1097205
DTXSID8048159
HMS3885I14
HY-N1368
BBL028096
S3959
STK298903
AKOS000120036
AKOS017278270
AB90026
CCG-231498
CS-7912
DB11288
FB32761
Borneol - contains ca. 40% Isoborneol
NCGC00263517-03
AC-34416
FB171970
DB-051843
DB-062315
DB-070732
DB-070733
CS-0279240
NS00001075
EN300-20427
1,7,7-trimethyl-bicyclo[2.2.1]heptan-6-ol
C01411
E75852
SBI-0653935.0001
SR-05000002386
SR-05000002386-1
Q27103499
(2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol
Z104478138
Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, endo-(.+/-.)-
- Boudjerda A, Zater H, et al. (2008). A new guaianolide and other constituents from Achillea ligustica.. Biochemical Systematics and Ecology,2008,36,461-466. [View]
- Saad A, Fadli M, et al. (2010). Anticandidal activity of the essential oils of Thymus maroccanus and Thymus broussonetii and their synergism with amphotericin B and fluconazol. Phytomedicine,2010,17(13),1057-1060. [View] [PubMed]
- Bekele J, Hassanali A. (2001). Blend effects in the toxicity of the essential oil constituents of Ocimum kilimandscharicum and Ocimum kenyense (Labiateae) on two post-harvest insect pests.. Phytochemistry,2001,57,385-391. [View] [PubMed]
- Giordani R, Hadef Y, et al. (2008). Compositions and antifungal activities of essential oils of some Algerian aromatic plants.. Fitoterapia,2008,79,199 -203. [View] [PubMed]
- 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]
- 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]
- Piovetti L, Francisco C, et al. (1981). Volatile constituents of Cupressus dupreziana and the sesquiterpenes of Cupressus sempervirens. Phytochemistry,1981,20(6),1299-1302. [View]
Pubchem:
64685
Cas:
507-70-0
Kegg Ligand:
C01411
Chebi:
28093
Nmrshiftdb2:
60006009
Metabolights:
MTBLC28093
Chembl:
CHEMBL1097205
Comptox:
DTXSID8048159
Drugbank:
DB11288
CPRiL:
40119
SMILES: C12CC(CC1)CC2
Level: 0
Mol. Weight: 154.25 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.65
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.720
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.73
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.360
- Plasma Protein Binding
- 14.17
- 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
- 11.700
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.360
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.550
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.140
- 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
- 2.360
- Rat (Acute)
- 1.660
- Rat (Chronic Oral)
- 1.320
- Fathead Minnow
- 3.320
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 222.220
- Hydration Free Energy
- -3.600
- Log(D) at pH=7.4
- 1.940
- Log(P)
- 2.61
- Log S
- -2.27
- Log(Vapor Pressure)
- -1.23
- Melting Point
- 180.94
- pKa Acid
- 13.01
- pKa Basic
- 9.22
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | P50172 | DHI1_MOUSE | Mus musculus | 3 | 0.8405 |
| 11-beta-hydroxysteroid dehydrogenase 1 | P50172 | DHI1_MOUSE | Mus musculus | 3 | 0.8405 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7534 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7534 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.7481 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.7481 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 3 | 0.7477 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 3 | 0.7477 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7447 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7447 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7430 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7430 |
| Phospholipase A2, major isoenzyme | P00592 | PA21B_PIG | Sus scrofa | 3 | 0.7213 |
| Phospholipase A2, major isoenzyme | P00592 | PA21B_PIG | Sus scrofa | 3 | 0.7213 |
| Sulfotransferase 2A1 | Q06520 | ST2A1_HUMAN | Homo sapiens | 2 | 0.7032 |
| Sulfotransferase 2A1 | Q06520 | ST2A1_HUMAN | Homo sapiens | 2 | 0.7032 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7021 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7021 |