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Myrcene
- Family: Plantae - Burseraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Monoterpene
Canonical Smiles | C=CC(=C)CCC=C(C)C |
---|---|
InChI | InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3 |
InChIKey | UAHWPYUMFXYFJY-UHFFFAOYSA-N |
Formula | C10H16 |
HBA | 0 |
HBD | 0 |
MW | 136.24 |
Rotatable Bonds | 4 |
TPSA | 0.0 |
LogP | 3.48 |
Number Rings | 0 |
Number Aromatic Rings | 0 |
Heavy Atom Count | 10 |
Formal Charge | 0 |
Fraction CSP3 | 0.4 |
Exact Mass | 136.13 |
Number of Lipinski Rule Violations | 0 |
# | Species | Family | Kingdom | NCBI Taxonomy ID |
---|---|---|---|---|
1 | Pistacia lentiscus | Anacardiaceae | Plantae | 371726 |
2 | Ammodaucus leucotrichus | Apiaceae | Plantae | 79158 |
3 | Foeniculum vulgare | Apiaceae | Plantae | 2849586 |
4 | Cupressus dupreziana | Cupressaceae | Plantae | 329083 |
5 | Cupressus sempervirens | Cupressaceae | Plantae | 13469 |
6 | Cupressus arizonica | Cupressaceae | Plantae | 49011 |
7 | Chrysanthemum viscidehirtum | Asteraceae | Plantae | 13422 |
8 | Commiphora quadricincta | Burseraceae | Plantae | 2248429 |
Showing of synonyms
Myrcene
123-35-3
Beta-Myrcene
7-Methyl-3-methyleneocta-1,6-diene
7-Methyl-3-methylene-1,6-octadiene
7-methyl-3-methylideneocta-1,6-diene
Beta-geraniolene
Myrcene (natural)
FEMA No. 2762
CCRIS 3725
NSC 406264
HSDB 1258
EINECS 204-622-5
UNII-3M39CZS25B
NSC-406264
BRN 1719990
3M39CZS25B
DTXSID6025692
CHEBI:17221
AI3-00738
DTXCID205692
EC 204-622-5
4-01-00-01108 (Beilstein Handbook Reference)
Beta-MYRCENE (IARC)
FEMA NUMBER 2762
Methyl-3-methylene-1,6-octadiene
Methyl-6-methylene-2,7-octadiene
Methylene-7-methyl-1,6-octadiene
Octadiene, 7-methyl-3-methylene-
204-622-5
2-methyl-6-methylene-1,7-octadiene
1,6-Octadiene, 7-methyl-3-methylene-
.beta.-Myrcene
2-Methyl-6-methylene-2,7-octadiene
B-Myrcene
3-Methylene-7-methyl-1,6-octadiene
.beta.-Geraniolene
Beta -myrcene
MFCD00008908
B-Myrcene (>90%)
7-Methyl-3-methylene-octa-1,6-diene
Myrcene (stabilized with BHT)
7-Methyl-3-methyleneoctadiene-(1,6)
Beta-Myrcene 1000 microg/mL in Isopropanol
B-Geraniolene
Myrcene Natural
Beta -mircene
Myrcene (Standard)
Myrcene, .beta.-
Myrcene - 75%
MYRCENE [FHFI]
MYRCENE [HSDB]
Myrcene, technical grade
?-MYRCENE
MYRCENE [FCC]
Myrcene Natural ex Orange
Myrcene analytical standard
?-Myrcene (>90%)
Myrcene, analytical standard
1, 7-methyl-3-methylene-
.BETA.-MYRCENE [MI]
CHEMBL455491
.BETA.-MYRCENE [IARC]
FEMA 2762
HY-N0803R
HY-N0803
MSK40224
WLN: 1Y1&U3YU1&1U1
Tox21_300351
BBL036906
NSC406264
STL477735
AKOS015904015
3-Methylene-7-methyl-1, 6-octadiene
FM59691
LMPR0102010005
7-methyl-3-methylidene-octa-1,6-diene
Mycrene 1000 microg/mL in Isopropanol
Myrcene 1000 microg/mL in Isopropanol
NCGC00091420-01
NCGC00091420-02
NCGC00254252-01
CAS-123-35-3
Myrcene, >=95%, stabilized, FCC, FG
VS-13772
M0235
NS00005804
7-Methyl-3-methylene-1,6-octadiene (myrcene)
C06074
E80785
EN300-187797
A805060
Myrcene, primary pharmaceutical reference standard
Q424577
7-Methyl-3-methylene-1,6-octadiene (beta -myrcene)
InChI=1/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H
29463-45-4
N6Q
- Khallouki F, Hmamouchi MH, et al. (2000). Antibacterial and molluscicidal activities of the essential oil of Chrysanthemum viscidehirtum. Fitoterapia,2000,71,544-546. [View] [PubMed]
- Cheraif I, Jannet HB, et al. (2007). Chemical composition and antimicrobial activity of essential oils of Cupressus arizonica Greene. Biochemical Systematics and Ecology,2007,35,813 -820. [View]
- Zoubiri S, Baaliouamer A, et al. (2014). Chemical composition and larvicidal activity of Algerian Foeniculum vulgare seed essential oil. Arabian Journal of Chemistry,2014,7,480-485. [View]
- Amhamdi H, Aouinti F, et al. (2009). Chemical composition of the essential oil of Pistacia lentiscus L. from Eastern Morocco. Records of Natural Products,2009,3(2),90-95. [View]
- Gherraf N, Zellagui A, et al. (2013). Chemical constituents and antimicrobial activity of essential oils of Ammodaucus leucotricus. Arabian Journal of Chemistry, 2013, in press. [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]
- Pauly G, Yani A, et al. (1983). Volatile constituents of the leaves of Cupressus duprezzana and Cupressus semper virens. Phytochemistry,1983,22(4),957-959. [View]
Pubchem:
31253
Cas:
123-35-3
Gnps:
CCMSLIB00006355428
Zinc:
ZINC000001530331
Kegg Ligand:
C06074
Chebi:
17221
Nmrshiftdb2:
10016287
Metabolights:
MTBLC17221
Chembl:
CHEMBL455491
Comptox:
DTXSID6025692
CPRiL:
14788
No scaffolds available.
Antibacterial
Antimicrobial
Molluscicidal
Absorption
- Caco-2 (logPapp)
- -4.03
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.74
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.2
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.47
- Plasma Protein Binding
- 8.88
- 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
- 9.29
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 2.34
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.3
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.36
- 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
- 3.53
- Rat (Acute)
- 1.21
- Rat (Chronic Oral)
- 1.91
- Fathead Minnow
- 4.19
- 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
- 168.65
- Hydration Free Energy
- 1.1
- Log(D) at pH=7.4
- 2.38
- Log(P)
- 4.33
- Log S
- -4.14
- Log(Vapor Pressure)
- -
- Melting Point
- -49.3
- pKa Acid
- 11.35
- pKa Basic
- 9.18
No predicted protein targets found for this compound.