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Myrtenal
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Monoterpene
| Canonical Smiles | O=CC1=CCC2CC1C2(C)C |
|---|---|
| InChI | InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3 |
| InChIKey | KMRMUZKLFIEVAO-UHFFFAOYSA-N |
| Formula | C10H14O |
| HBA | 1 |
| HBD | 0 |
| MW | 150.22 |
| Rotatable Bonds | 1 |
| TPSA | 17.07 |
| LogP | 2.18 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.7 |
| Exact Mass | 150.1 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Artemisia herba-alba | Asteraceae | Plantae | 72329 |
Showing of synonyms
Myrtenal
Bicyclo[3.1.1]hept-2-ene-2-carboxaldehyde, 6,6-dimethyl-
6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde
BICYCLO(3.1.1)HEPT-2-ENE-2-CARBOXALDEHYDE, 6,6-DIMETHYL-
EINECS 209-274-8
NSC 54384
6,6-dimethylbicyclo(3.1.1)hept-2-ene-2-carbaldehyde
Bicyclo3.1.1hept-2-ene-2-carboxaldehyde, 6,6-dimethyl-
564-94-3
(1R)-(-)-Myrtenal
D-myrtenal
(+)-Myrtenal
(1S)-Myrtenal
2-Formyl-6,6-dimethylbicyclo(3.1.1)hept-2-ene
2-Norpinene-2-carboxaldehyde, 6,6-dimethyl-
(1R)-(?)-Myrtenal
(1S,5R)-(+)-6,6-Dimethyl-2-norpinene-2-carboxaldehyde
Myrtenal (Mixture of Enantiomers)
(1S)-6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carboxaldehyde
(1R)-2-Pinen-10-al
(1S,5R)-6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carboxaldehyde
Bicyclo[3.1.1]hept-2-ene-2-carboxaldehyde, 6,6-dimethyl-, (1S)-
6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carboxaldehyde
(+/-)-Myrtenal
6,6-Dimethyl-2-norpinene-2-carboxaldehyde
Benihinal
(1r)-(-) myrtenal
BICYCLO[3.1.1]HEPT-2-ENE-2-CARBOXALDEHYDE,6,6-DIMETHYL-
Bmse000534
(1R)-6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-carboxaldehyde
SCHEMBL228374
FEMA 3395
DTXSID60865112
NSC54384
AKOS000120250
LMPR0102120023
2-Norpinene-2-carboxaldehyde,6-dimethyl-
DA-65738
SY107034
DB-065494
HY-121401
CS-0081952
NS00122901
EN300-20224
2-Norpinene-2-carboxaldehyde, 6,6-dimethyl- (8CI)
Bicyclo[3.1.1]hept-2-ene-2-carboxaldehyde,6-dimethyl-
6,6-Dimethyl-bicyclo [3.1.1]hept-2-ene-2-carbaldehyde
6,6-Dimethyl-bicyclo[3,1,1]hept-2-ene-2-carboxaldehyde
6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde #
- 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]
CPRiL:
244081
SMILES: C12CC(C1)CC=C2
Level: 0
Mol. Weight: 150.22 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.36
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.93
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.16
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.28
- Plasma Protein Binding
- 14.97
- 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
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 10.3
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- 0.79
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.32
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.91
- 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
- 3.24
- Rat (Acute)
- 1.74
- Rat (Chronic Oral)
- 1.34
- Fathead Minnow
- 4.09
- 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
- 236.18
- Hydration Free Energy
- -4.06
- Log(D) at pH=7.4
- 2.19
- Log(P)
- 2.93
- Log S
- -2.31
- Log(Vapor Pressure)
- -1.22
- Melting Point
- -1.81
- pKa Acid
- 7.9
- pKa Basic
- 6.97
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Sulfotransferase 2B1 | O00204 | ST2B1_HUMAN | Homo sapiens | 2 | 0.7696 |
| Sulfotransferase 2B1 | O00204 | ST2B1_HUMAN | Homo sapiens | 2 | 0.7696 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.7634 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.7634 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7502 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7502 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7494 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7494 |
| Progesterone receptor | P06401 | PRGR_HUMAN | Homo sapiens | 2 | 0.7291 |
| Progesterone receptor | P06401 | PRGR_HUMAN | Homo sapiens | 2 | 0.7291 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7188 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7188 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7131 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7131 |