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Alpha-fenchyl alcohol
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
- Class: Essential Oil
| Canonical Smiles | O[C@@H]1[C@]2(C)CC[C@H](C1(C)C)C2 |
|---|---|
| InChI | InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m0/s1 |
| InChIKey | IAIHUHQCLTYTSF-OYNCUSHFSA-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 | Tetradenia riparia | Lamiaceae | Plantae | 992795 |
Showing of synonyms
Alpha-fenchyl alcohol
(1R)-endo-(+)-Fenchyl alcohol
14575-74-7
(+/-)-alpha-Fenchol
D-Fenchol
(1R,2R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
Alpha-Fenchol
Endo-Fenchol
(1R-Endo)-fenchol
(+)-fenchyl alcohol
OW0KEP592N
2-Norbornanol, 1,3,3-trimethyl-, endo-
DTXSID6044307
Bicyclo[2.2.1]heptan-2-ol, 1,3,3-trimethyl-, (1R,2R,4S)-
32Y92U27DU
Bicyclo(2.2.1)heptan-2-ol, 1,3,3-trimethyl-, endo-
(+/-)-a-Fenchol
Bicyclo(2.2.1)heptan-2-ol, 1,3,3-trimethyl-, (1R,2R,4S)-
Alpha-fenchylalcohol,endo-1,3,3-trimethyl-norbornan-2-ol,1,3,3-trimethyl-bicyclo[2.2.1]heptan-2-ol
.alpha.-Fenchol
MFCD00003760
Dl-alpha-Fenchol
.alpha.-Fenchyl alcohol
(1R)-1,3,3-Trimethylbicyclo[2.2.1]heptan-2-ol
Fenchylalkohol
UNII-32Y92U27DU
FEMA no. 2480, alpha-
1R_fenchyl_alcohol
()-Fenchol
(+)-alpha-Fenchol
Alpha-(+)-Fenchol
Alpha-Fenchol, (+)-
Bmse000495
UNII-OW0KEP592N
Fenchyl alcohol, >=96%
DL-.ALPHA.-FENCHOL
Alpha-Fenchyl alcohol, (+)-
(+)-.ALPHA.-FENCHOL
.ALPHA.-(+)-FENCHOL
CHEMBL3188732
DTXCID4024307
Fenchyl alcohol, >=96%, FG
SCHEMBL20574452
HY-N7107A
(+)-Fenchol, analytical standard
IAIHUHQCLTYTSF-OYNCUSHFSA-N
(+/-)-.ALPHA.-FENCHOL
.ALPHA.-FENCHOL, (+)-
Fenchyl alcohol, analytical standard
Tox21_301348
FE34598
FEMA NO. 2480, .ALPHA.-
.ALPHA.-FENCHYL ALCOHOL, (+)-
NCGC00255994-01
(1R)-endo-(+)-Fenchyl alcohol, 96%
CAS-2217-02-9
(+)-Fenchyl alcohol 100 microg/mL in Methanol
(1R*,2R*,4S*)-1,3,3-Trimethyl-bicyclo[2.2.1]heptan-2-ol
Pubchem:
6997371
Cas:
14575-74-7
Gnps:
CCMSLIB00006673090
Zinc:
ZINC000000968128
Nmrshiftdb2:
60019259
Chembl:
CHEMBL3188732
Comptox:
DTXSID6044307
CPRiL:
186520
SMILES: C12CC(CC1)CC2
Level: 0
Mol. Weight: 154.25 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.64
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.72
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.68
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.37
- Plasma Protein Binding
- 41.12
- 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
- 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
- 11.64
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.96
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.49
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.04
- 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
- 0.67
- Rat (Acute)
- 1.65
- Rat (Chronic Oral)
- 1.36
- Fathead Minnow
- 3.36
- 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
- 218.9
- Hydration Free Energy
- -3.58
- Log(D) at pH=7.4
- 2.16
- Log(P)
- 2.96
- Log S
- -2.23
- Log(Vapor Pressure)
- -1.55
- Melting Point
- 82.73
- pKa Acid
- 12.67
- pKa Basic
- 9.03
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 3 | 0.8529 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 3 | 0.8529 |
| Epoxide hydrolase | Q41415 | Q41415_SOLTU | Solanum tuberosum | 3 | 0.7939 |
| Epoxide hydrolase | Q41415 | Q41415_SOLTU | Solanum tuberosum | 3 | 0.7939 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.7719 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.7719 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7689 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7689 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7630 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7630 |
| Abscisic acid receptor PYL3 | Q9SSM7 | PYL3_ARATH | Arabidopsis thaliana | 2 | 0.7539 |
| Abscisic acid receptor PYL3 | Q9SSM7 | PYL3_ARATH | Arabidopsis thaliana | 2 | 0.7539 |
| Trichodiene synthase | P13513 | TRI5_FUSSP | Fusarium sporotrichioides | 2 | 0.7528 |
| Trichodiene synthase | P13513 | TRI5_FUSSP | Fusarium sporotrichioides | 2 | 0.7528 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7521 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7521 |
| Jasmonoyl--L-amino acid synthetase JAR1 | Q9SKE2 | JAR1_ARATH | Arabidopsis thaliana | 3 | 0.7503 |
| Jasmonoyl--L-amino acid synthetase JAR1 | Q9SKE2 | JAR1_ARATH | Arabidopsis thaliana | 3 | 0.7503 |
| Rhodopsin | P02699 | OPSD_BOVIN | Bos taurus | 2 | 0.7480 |
| Rhodopsin | P02699 | OPSD_BOVIN | Bos taurus | 2 | 0.7480 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7473 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7473 |
| Sulfotransferase 2A1 | Q06520 | ST2A1_HUMAN | Homo sapiens | 2 | 0.7350 |
| Sulfotransferase 2A1 | Q06520 | ST2A1_HUMAN | Homo sapiens | 2 | 0.7350 |
| Cytochrome P450 monooxygenase | Q5YNS8 | Q5YNS8_NOCFA | Nocardia farcinica | 2 | 0.7349 |
| Cytochrome P450 monooxygenase | Q5YNS8 | Q5YNS8_NOCFA | Nocardia farcinica | 2 | 0.7349 |
| 3-alpha-hydroxysteroid dehydrogenase | P23457 | DIDH_RAT | Rattus norvegicus | 2 | 0.7333 |
| 3-alpha-hydroxysteroid dehydrogenase | P23457 | DIDH_RAT | Rattus norvegicus | 2 | 0.7333 |
| Nuclear receptor subfamily 1 group I member 3 | O35627 | NR1I3_MOUSE | Mus musculus | 2 | 0.7289 |
| Nuclear receptor subfamily 1 group I member 3 | O35627 | NR1I3_MOUSE | Mus musculus | 2 | 0.7289 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7281 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7281 |
| Retinol-binding protein 4 | P18902 | RET4_BOVIN | Bos taurus | 2 | 0.7280 |
| Retinol-binding protein 4 | P18902 | RET4_BOVIN | Bos taurus | 2 | 0.7280 |
| Soluble cytochrome b562 | P0ABE7 | C562_ECOLX | Escherichia coli | 2 | 0.7215 |
| Soluble cytochrome b562 | P0ABE7 | C562_ECOLX | Escherichia coli | 2 | 0.7215 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7209 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7209 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | P62942 | FKB1A_HUMAN | Homo sapiens | 3 | 0.7184 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | P62942 | FKB1A_HUMAN | Homo sapiens | 3 | 0.7184 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7110 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7110 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7097 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7097 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | P14061 | DHB1_HUMAN | Homo sapiens | 2 | 0.7095 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | P14061 | DHB1_HUMAN | Homo sapiens | 2 | 0.7095 |
| 11-beta-hydroxysteroid dehydrogenase 1 | P50172 | DHI1_MOUSE | Mus musculus | 2 | 0.7094 |
| 11-beta-hydroxysteroid dehydrogenase 1 | P50172 | DHI1_MOUSE | Mus musculus | 2 | 0.7094 |
| Steroid 21-hydroxylase | P08686 | CP21A_HUMAN | Homo sapiens | 2 | 0.7090 |
| Steroid 21-hydroxylase | P08686 | CP21A_HUMAN | Homo sapiens | 2 | 0.7090 |