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Alpha-fenchyl alcohol
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene
| Canonical Smiles | OC1C2(C)CCC(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 |
| InChIKey | IAIHUHQCLTYTSF-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 | Tarchonanthus camphoratus | Asteraceae | Plantae | 41650 |
Showing of synonyms
Alpha-fenchyl alcohol
Fenchol
FENCHYL ALCOHOL
1632-73-1
1,3,3-Trimethylbicyclo[2.2.1]heptan-2-ol
2-Fenchanol
Bicyclo[2.2.1]heptan-2-ol, 1,3,3-trimethyl-
1,3,3-TRIMETHYL-2-NORBORNANOL
2-Norbornanol, 1,3,3-trimethyl-
Fenchylic alcohol
EINECS 216-639-5
UNII-410Q2GK1HF
1,3,3-Trimethylbicyclo(2.2.1)heptan-2-ol
2217-02-9
DTXSID1041970
AI3-00733
Bicyclo(2.2.1)heptan-2-ol, 1,3,3-trimethyl-
DTXCID9021970
2,2,4-trimethylbicyclo[2.2.1]heptan-3-ol
Endo-alpha-Fenchol
2,2,4-trimethylbicyclo(2.2.1)heptan-3-ol
Rel-(1R,2R,4S)-1,3,3-Trimethylbicyclo(2.2.1)heptan-2-ol
Rel-(1R,2R,4S)-1,3,3-Trimethylbicyclo[2.2.1]heptan-2-ol
A-Fenchol
Endo-a-Fenchol
A-fenchyl alcohol
Dl-I+--Fenchol
(1S,2-endo)-1,3,3-trimethylnorbornan-2-ol
Fenchol, (exo)-isomer
(A+-)-alpha-Fenchol
(-)-I+--Fenchol
L-I+--Fenchyl alcohol
Fenchol, (endo)-isomer
(-)-a-Fenchyl alcohol
(A+-)-I+--Fenchol
Fenchol, (1S-exo)-isomer
Fenchol, (1R-endo)-isomer
Fenchol, (1S-endo)-isomer
FENCHYL ALCOHOL [FCC]
FENCHYL ALCOHOL [FHFI]
Fenchol, ((exo)-(+-))-isomer
Fenchol, ((endo)-(+-))-isomer
A-Fenchyl alcoholalpha-1,3,3-trimethyl-norbornan-2-ol
216-639-5
36386-49-9
36386-50-2
(1s,2s,4r)-1,3,3-trimethylbicyclo(2.2.1)heptan-2-ol
(1s,2s,4r)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
Iaihuhqcltytsf-hhcgncnqsa-n
(+)-Fenchol
3,3-Dimethyl-8,9-dinorbornan-2-ol
Alpha-Fenchol
MFCD00066640
FENCHYL ALCOHOL (OD)
.alpha.-Fenchol
Fenchol, exo-
FEMA No. 2480
(1R)-1,3,3-Trimethylbicyclo[2.2.1]heptan-2-ol
MFCD00003760
SCHEMBL58038
(1S,2S,4R)-1,3,3-Trimethyl-bicyclo[2.2.1]heptan-2-ol
410Q2GK1HF
1,3,3-Trimethyl-2-norborneol
CHEMBL1907996
FEMA 2480
Bicyclo[2.2.1]heptan-2-ol, 1,3,3-trimethyl-, (1R-endo)-
HY-N7107
PAA57574
Tox21_303498
S5379
AKOS006230299
CCG-266251
SMP2_000026
NCGC00257282-01
BS-16080
DA-63408
SY115529
CAS-1632-73-1
CS-0081213
F0921
NS00012482
NS00080127
D70275
EN300-296384
1,3,3-Trimethylbicyclo[2.2.1]heptan-2-ol #
AB-131/40897226
Q417941
Pubchem:
15406
Cas:
1632-73-1
Kegg Ligand:
C02344
Nmrshiftdb2:
10016291
Chembl:
CHEMBL1907996
Comptox:
DTXSID1041970
CPRiL:
186520
SMILES: C12CC(CC1)CC2
Level: 0
Mol. Weight: 154.25 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.62
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.710
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.8
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.400
- Plasma Protein Binding
- 11.93
- 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
- 11.520
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.550
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.440
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.090
- 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
- 2.790
- Rat (Acute)
- 1.600
- Rat (Chronic Oral)
- 1.390
- Fathead Minnow
- 3.380
- 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
- 218.950
- Hydration Free Energy
- -3.590
- Log(D) at pH=7.4
- 2.030
- Log(P)
- 3.06
- Log S
- -2.31
- Log(Vapor Pressure)
- -1.34
- Melting Point
- 75.92
- pKa Acid
- 12.58
- pKa Basic
- 8.99
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 3 | 0.8804 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 3 | 0.8804 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.8119 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.8119 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7679 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7679 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7565 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7565 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7530 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7530 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7450 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7450 |
| Prostaglandin reductase 2 | Q8N8N7 | PTGR2_HUMAN | Homo sapiens | 2 | 0.7440 |
| Prostaglandin reductase 2 | Q8N8N7 | PTGR2_HUMAN | Homo sapiens | 2 | 0.7440 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | P62942 | FKB1A_HUMAN | Homo sapiens | 3 | 0.7438 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | P62942 | FKB1A_HUMAN | Homo sapiens | 3 | 0.7438 |
| Nuclear receptor ROR-gamma | P51449 | RORG_HUMAN | Homo sapiens | 2 | 0.7372 |
| Nuclear receptor ROR-gamma | P51449 | RORG_HUMAN | Homo sapiens | 2 | 0.7372 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 2 | 0.7316 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 2 | 0.7316 |
| Soluble cytochrome b562 | P0ABE7 | C562_ECOLX | Escherichia coli | 2 | 0.7230 |
| Soluble cytochrome b562 | P0ABE7 | C562_ECOLX | Escherichia coli | 2 | 0.7230 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7215 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7215 |
| Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 2 | 0.7181 |
| Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 2 | 0.7181 |
| Mineralocorticoid receptor | P08235 | MCR_HUMAN | Homo sapiens | 2 | 0.7175 |
| Mineralocorticoid receptor | P08235 | MCR_HUMAN | Homo sapiens | 2 | 0.7175 |
| Progesterone receptor | P06401 | PRGR_HUMAN | Homo sapiens | 2 | 0.7149 |
| Progesterone receptor | P06401 | PRGR_HUMAN | Homo sapiens | 2 | 0.7149 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7147 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7147 |
| Sulfotransferase 2A1 | Q06520 | ST2A1_HUMAN | Homo sapiens | 2 | 0.7146 |
| Sulfotransferase 2A1 | Q06520 | ST2A1_HUMAN | Homo sapiens | 2 | 0.7146 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | P14061 | DHB1_HUMAN | Homo sapiens | 2 | 0.7142 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | P14061 | DHB1_HUMAN | Homo sapiens | 2 | 0.7142 |
| Cytochrome P450 monooxygenase | Q5YNS8 | Q5YNS8_NOCFA | Nocardia farcinica | 2 | 0.7139 |
| Cytochrome P450 monooxygenase | Q5YNS8 | Q5YNS8_NOCFA | Nocardia farcinica | 2 | 0.7139 |
| Trichodiene synthase | P13513 | TRI5_FUSSP | Fusarium sporotrichioides | 2 | 0.7123 |
| Trichodiene synthase | P13513 | TRI5_FUSSP | Fusarium sporotrichioides | 2 | 0.7123 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7105 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7105 |
| Rhodopsin | P02699 | OPSD_BOVIN | Bos taurus | 2 | 0.7100 |
| Rhodopsin | P02699 | OPSD_BOVIN | Bos taurus | 2 | 0.7100 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7065 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7065 |
| Nuclear receptor ROR-beta | P45446 | RORB_RAT | Rattus norvegicus | 2 | 0.7063 |
| Nuclear receptor ROR-beta | P45446 | RORB_RAT | Rattus norvegicus | 2 | 0.7063 |