Myrcene - Compound Card

Myrcene

Select a section from the left sidebar

Myrcene

Structure
Zoomed Structure
  • 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

  • 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
Kegg Ligand: C06074
Chebi: 17221
Nmrshiftdb2: 10016287
Metabolights: MTBLC17221
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.

Download SDF