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Myrtenol
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Monoterpene Alcohol
| Canonical Smiles | OCC1=CCC2CC1C2(C)C |
|---|---|
| InChI | InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3 |
| InChIKey | RXBQNMWIQKOSCS-UHFFFAOYSA-N |
| Formula | C10H16O |
| HBA | 1 |
| HBD | 1 |
| MW | 152.24 |
| Rotatable Bonds | 1 |
| TPSA | 20.23 |
| LogP | 1.97 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.8 |
| Exact Mass | 152.12 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Artemisia herba-alba | Asteraceae | Plantae | 72329 |
| 2 | Commiphora quadricincta | Burseraceae | Plantae | 2248429 |
| 3 | Ocimum kilimandscharicum | Lamiaceae | Plantae | 1224218 |
Showing of synonyms
Myrtenol
2-PINEN-10-OL
Bicyclo[3.1.1]hept-2-ene-2-methanol, 6,6-dimethyl-
(-)-Pin-2-ene-10-ol
6,6-Dimethylbicyclo(3.1.1)hept-2-ene-2-methanol
EINECS 208-193-5
NSC 408846
6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-methanol
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methanol
2-Hydroxymethyl-6,6-dimethylbicyclo(3.1.1)hept-2-ene
6,6-Dimethyl-2-hydroxymethylbicyclo(3.1.1)hept-2-ene
Bicyclo(3.1.1)hept-2-ene-2-methanol, 6,6-dimethyl-
DTXSID00862089
(6,6-dimethyl-4-bicyclo[3.1.1]hept-3-enyl)methanol
Pin-2-ene-10-ol
6,6-dimethyl-2-oxymethylbicyclo(1.1.3)hept-2-ene
(6,6-dimethyl-2-bicyclo(3.1.1)hept-2-enyl)methanol
(6,6-dimethyl-4-bicyclo(3.1.1)hept-3-enyl)methanol
10-hydroxy-2-pinene
6,6-Dimethyl-2-oxymethylbicyclo[1.1.3]hept-2-ene
DTXCID00218168
Bicyclo3.1.1hept-2-ene-2-methanol, 6,6-dimethyl-
208-193-5
933-307-1
515-00-4
(-)-MYRTENOL, 97
Alpha-Pinene-10-ol
(+/-)-Myrtenol
Bicyclo(3.1.1)hept-2-ene-2-methanol, 6,6-dimethyl-, (1S)-
6,6-Dimethyl-2-oxymethylbicyclo[3.1.1]hept-2-ene
FEMA No. 3439
6,6-Dimethyl-2-(hydroxymethyl)bicyclo[3.1.1]hept-2-ene
Bicyclo[3.1.1]hept-2-ene-2-methanol, 6,6-dimethyl-, (1S)-
(1R)-2-Pinen-10-ol
( )-Myrtenol
(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)methanol
Bmse000555
SCHEMBL155709
CHEMBL443408
PINEN-10-OL, L-2-
Myrtenol (.alpha.-pinene-10-ol)
NSC408846
AKOS000120271
( inverted exclamation markA)-Myrtenol
FM57844
HY-W576589
LMPR0102120022
NSC-408846
DB-065984
NS00013018
G79021
6,6-Dimethyl-bicyclo[3,1,1]hept-2-ene-2-methanol
Q15425810
(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)methanol #
Rac-(6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methanol
6,6-dimethyl-2-oxymethlybicyclo[1.1.3]-hept-2-ene (myrtenol)
1056567-07-7
- 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]
- 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]
- Assad YOH, Torto B, et al. (1997). Seasonal variation in the essential oil composition of Commiphora quadricincta and its effect on the maturation of immature adults of the desert locust, Schistocerca gregaria. Phytochemistry,1997,44(5),833-841. [View] [PubMed]
Pubchem:
10582
Cas:
515-00-4
Kegg Ligand:
C11938
Nmrshiftdb2:
2243
Chembl:
CHEMBL443408
Comptox:
DTXSID00862089
CPRiL:
85230
SMILES: C12CC(C1)CC=C2
Level: 0
Mol. Weight: 152.24 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.83
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.84
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.92
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.36
- Plasma Protein Binding
- 14.11
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- 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
- 12.41
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.47
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.22
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.6
- 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
- 2.7
- Rat (Acute)
- 1.82
- Rat (Chronic Oral)
- 1.54
- Fathead Minnow
- 3.74
- 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
- 229.35
- Hydration Free Energy
- -4.57
- Log(D) at pH=7.4
- 1.55
- Log(P)
- 3.05
- Log S
- -2.2
- Log(Vapor Pressure)
- -1.59
- Melting Point
- 38.42
- pKa Acid
- 12.04
- pKa Basic
- 8.19
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7629 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7629 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.7545 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.7545 |
| Progesterone receptor | P06401 | PRGR_HUMAN | Homo sapiens | 2 | 0.7232 |
| Progesterone receptor | P06401 | PRGR_HUMAN | Homo sapiens | 2 | 0.7232 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7195 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7195 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7187 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7187 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 2 | 0.7183 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 2 | 0.7183 |
| 11-beta-hydroxysteroid dehydrogenase 1 | P50172 | DHI1_MOUSE | Mus musculus | 3 | 0.7061 |
| 11-beta-hydroxysteroid dehydrogenase 1 | P50172 | DHI1_MOUSE | Mus musculus | 3 | 0.7061 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 2 | 0.7057 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 2 | 0.7057 |
| 3-alpha-hydroxysteroid dehydrogenase | P23457 | DIDH_RAT | Rattus norvegicus | 2 | 0.7053 |
| 3-alpha-hydroxysteroid dehydrogenase | P23457 | DIDH_RAT | Rattus norvegicus | 2 | 0.7053 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7036 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7036 |
| Steroid 21-hydroxylase | P08686 | CP21A_HUMAN | Homo sapiens | 2 | 0.7025 |
| Steroid 21-hydroxylase | P08686 | CP21A_HUMAN | Homo sapiens | 2 | 0.7025 |