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Showing NP-Card for alpha-Selinene (NP0336321)

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Record Information
Version2.0
Created at2024-09-11 05:42:00 UTC
Updated at2024-09-11 05:42:00 UTC
NP-MRD IDNP0336321
Secondary Accession NumbersNone
Natural Product Identification
Common Namealpha-Selinene
DescriptionAlpha-Selinene is also known as α-selinene. alpha-Selinene was first documented in 2022 (PMID: 35436102). Based on a literature review a significant number of articles have been published on alpha-Selinene (PMID: 39087602) (PMID: 38927166) (PMID: 38792102) (PMID: 38792057) (PMID: 38372483) (PMID: 38006221).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336321 (alpha-Selinene)


  Mrv2104 05262308142D          

 15 16  0  0  0  0            999 V2000
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 11  1  2  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
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3D MOL for NP0336321 (alpha-Selinene)

Download
3D SDF for NP0336321 (alpha-Selinene)

  Mrv2104 05262308142D          

 15 16  0  0  0  0            999 V2000
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 11  1  2  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336321

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)C1CCC2(C)CCC=C(C)C2C1

> <INCHI_IDENTIFIER>
InChI=1/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3

> <INCHI_KEY>
OZQAPQSEYFAMCY-UHFFFAOYNA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.104893832366844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4a,8-dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene

> <JCHEM_LOGP>
4.519309391666669

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
67.45239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
selinene

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0336321 (alpha-Selinene)
Download
PDB for NP0336321 (alpha-Selinene)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   15                                                            
CONECT    5    6    8                                                       
CONECT    6    5   12                                                       
CONECT    7    9   13                                                       
CONECT    8    5   15                                                       
CONECT    9    7   15                                                       
CONECT   10   13   14                                                       
CONECT   11    1    2   13                                                  
CONECT   12    3    6   14                                                  
CONECT   13    7   10   11                                                  
CONECT   14   10   12   15                                                  
CONECT   15    4    8    9   14                                             
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

Download
3D PDB for NP0336321 (alpha-Selinene)
Download
SMILES for NP0336321 (alpha-Selinene)
CC(=C)C1CCC2(C)CCC=C(C)C2C1
Download
INCHI for NP0336321 (alpha-Selinene)
InChI=1/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3
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View in JSmol
Synonyms
ValueSource
a-SelineneGenerator
Α-selineneGenerator
Chemical FormulaC15H24
Average Mass204.3570 Da
Monoisotopic Mass204.18780 Da
IUPAC Name4a,8-dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene
Traditional Nameselinene
CAS Registry NumberNot Available
SMILES
CC(=C)C1CCC2(C)CCC=C(C)C2C1
InChI Identifier
InChI=1/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3
InChI KeyOZQAPQSEYFAMCY-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity67.45 m³·mol⁻¹ChemAxon
Polarizability26.1 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00030189  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSelinene  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Zheljazkov VD, Noller JS, Maggi F, Dale R: Terpenes and Cannabinoids Yields and Profile from Direct-Seeded and Transplanted CBD-Cannabis sativa. J Agric Food Chem. 2022 Aug 31;70(34):10417-10428. doi: 10.1021/acs.jafc.1c06912. Epub 2022 Apr 18. [PubMed:35436102  ] 
  2. Salihu B, Samarakoon T, Pulaj B, Quave CL, Mustafa B, Hajdari A: Analysis of chemical and genetic variability in wild hop (Humulus lupulus L.) populations of Kosovo. Plant Biol (Stuttg). 2024 Aug 1. doi: 10.1111/plb.13699. [PubMed:39087602  ] 
  3. Zeremski T, Sovljanski O, Vukic V, Loncar B, Rat M, Perkovic Vukcevic N, Acimovic M, Pezo L: Combination of Chromatographic Analysis and Chemometric Methods with Bioactivity Evaluation of the Antibacterial Properties of Helichrysum italicum Essential Oil. Antibiotics (Basel). 2024 May 28;13(6):499. doi: 10.3390/antibiotics13060499. [PubMed:38927166  ] 
  4. Silva JRA, Oliveira AA, Franca LP, da Cruz JD, Amaral ACF: Exploring the Larvicidal and Adulticidal Activity against Aedes aegypti of Essential Oil from Bocageopsis multiflora. Molecules. 2024 May 10;29(10):2240. doi: 10.3390/molecules29102240. [PubMed:38792102  ] 
  5. Jakobina M, Lyczko J, Szumny A, Galek R: Plant In Vitro Cultures of Coleus scutellarioides (L.) Benth. "Electric Lime" and Possibilities of Modification in the Biosynthesis of Volatile Compounds. Molecules. 2024 May 8;29(10):2193. doi: 10.3390/molecules29102193. [PubMed:38792057  ] 
  6. Xu H, Kollner TG, Chen F, Dickschat JS: Functional and Mechanistic Characterization of the 4,5-diepi-Isoishwarane Synthase from the Liverwort Radula lindenbergiana. Chembiochem. 2024 Apr 16;25(8):e202400104. doi: 10.1002/cbic.202400104. Epub 2024  Mar 6. [PubMed:38372483  ] 
  7. Maiolini TCS, Nicacio KJ, Rosa W, Miranda DO, Santos MFC, Bueno PCP, Lago JHG, Sartorelli P, Dias DF, Chagas de Paula DA, Soares MG: Potential anti-inflammatory biomarkers from Myrtaceae essential oils revealed by untargeted metabolomics. Nat Prod Res. 2023 Nov 24:1-8. doi: 10.1080/14786419.2023.2283758. [PubMed:38006221  ] 
  8. Kiran NR, Narayanan AK, Mohapatra S, Gupta P, Nagegowda DA: Analysis of root volatiles and functional characterization of a root-specific germacrene A synthase in Artemisia pallens. Planta. 2024 Feb 3;259(3):58. doi: 10.1007/s00425-024-04334-0. [PubMed:38308700  ] 
  9. Zaini NNM, Salleh WMNHW, Arzmi MH, Salihu AS, Ab Ghani N: Chemical composition of essential oil from Lindera caesia Reinw. ex Fern.-Vill. and its antifungal, antibiofilm, and molecular docking studies. Nat Prod Res. 2023 Dec 26:1-6. doi: 10.1080/14786419.2023.2298720. [PubMed:38146623  ] 
  10. Huong LT, Hung NH, Linh NN, Pham TV, Dai DN, Hop NQ, Setzer WN, Son NT, Andlauer W, Bruck WM: Essential Oils of Five Syzygium Species Growing Wild in Vietnam: Chemical Compositions and Antimicrobial and Mosquito Larvicidal Potentials. Molecules. 2023 Nov 9;28(22):7505. doi: 10.3390/molecules28227505. [PubMed:38005226  ] 
  11. Valarezo E, Jaramillo-Jaramillo E, Carrion-Campoverde A, Morocho V, Jaramillo-Fierro X, Cartuche L, Meneses MA: A Study of the Essential Oil Isolated from Ageratina dendroides (Spreng.) R.M. King & H. Rob.: Chemical Composition, Enantiomeric Distribution, and Antimicrobial, Antioxidant, and Anticholinesterase Activities. Plants (Basel). 2023 Jul 28;12(15):2796. doi: 10.3390/plants12152796. [PubMed:37570950  ] 
  12. Van YT, Dinh D, Tran DM, Tran TN, Nguyen H, Duong TT, Doan TQ, Nguyen HT, Ogunwande IA: The antimicrobial activity and essential oil constituents of the leaves and trunks of Aquilaria banaensis P.H.Ho (Thymelaeceae) from Vietnam. Nat Prod Res. 2024 Feb-Mar;38(5):744-752. doi: 10.1080/14786419.2023.2196624.  Epub 2023 Apr 2. [PubMed:37005000  ] 
  13. Rangel LDS, Paiva Machado F, Amaral R, Claudia Rodrigues Da Silva A, Santos MG, Albuquerque Dos Santos JA, Lidmar Von Ranke N, Rodrigues CR, Rocha L, Faria RX: Molluskicidal nanoemulsion of Neomitranthes obscura (DC.) N. Silveira for schistosomiasis control. Front Pharmacol. 2023 Feb 24;14:1078936. doi: 10.3389/fphar.2023.1078936.  eCollection 2023. [PubMed:36909200  ] 
  14. Mojarab-Mahboubkar M, Sendi JJ, Mahmoodi N: The sweet wormwood essential oil and its two major constituents are promising for a safe control measure against fall webworm. Pestic Biochem Physiol. 2022 Jun;184:105124. doi: 10.1016/j.pestbp.2022.105124.  Epub 2022 May 16. [PubMed:35715062  ] 
  15. Rojas-Armas JP, Arroyo-Acevedo JL, Palomino-Pacheco M, Ortiz-Sanchez JM, Calva J, Justil-Guerrero HJ, Castro-Luna A, Ramos-Cevallos N, Cieza-Macedo EC, Herrera-Calderon O: Phytochemical Constituents and Ameliorative Effect of the Essential Oil from Annona muricata L. Leaves in a Murine Model of Breast Cancer. Molecules. 2022 Mar 10;27(6):1818. doi: 10.3390/molecules27061818. [PubMed:35335182  ]