NP-MRD: Showing NP-Card for α-muurolene (NP0156915)

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Record Information

Version

1.0

Created at

2022-09-02 14:11:44 UTC

Updated at

2022-09-02 14:11:44 UTC

NP-MRD ID

NP0156915

Secondary Accession Numbers

None

Natural Product Identification

Common Name

α-muurolene

Description

Alpha-muurolene belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. α-muurolene is found in Abies nordmanniana, Abies pinsapo, Achillea abrotanoides, Achillea millefolium, Agathosma betulina, Ageratum conyzoides, Alpinia zerumbet, Ananas comosus, Antidesma laciniatum, Asarum gusk, Aster scaber, Baccharis articulata, Baccharis dracunculifolia, Bazzania japonica, Bellis perennis, Boswellia frereana, Bupleurum acutifolium, Cananga odorata, Hyptis spicigera, Cecropia pachystachya, Cedrela odorata, Chamaecyparis lawsoniana, Chromolaena odorata, Cinnamomum parthenoxylon, Cistus monspeliensis, Citrus maxima, Cleistopholis patens, Commiphora gurreh, Cotinus coggygria, Cryptomeria japonica, Cupressus sempervirens, Curcuma pierreana, Cyperus rotundus, Daniellia oliveri, Dendropanax trifidus, Entandrophragma cylindricum, Eupatorium cannabinum, Hedychium spicatum, Helichrysum italicum, Helichrysum odoratissimum, Heracleum dissectum, Homalomena occulta, Humulus lupulus, Mesosphaerum suaveolens, Juglans regia, Juniperus comitana, Juniperus jaliscana, Juniperus oxycedrus, Larix gmelinii, Larix gmelinii, Larix sibirica, Lavandula stoechas, Leplaea cedrata, Melaleuca alternifolia, Mentha aquatica, Micromeria myrtifolia, Micromeria sinaica, Mikania cordifolia, Nasutitermes novarumhebridarum, Nepeta racemosa, Pectis brevipedunculata, Pelargonium endlicherianum, Pelargonium quercifolium, Pelargonium vitifolium, Persea americana, Phyla dulcis, Phyllodesmium lizardense, Picea koraiensis, Pimenta dioica, Pimenta racemosa, Pinus albicaulis, Pinus heldreichii, Pinus pinaster, Pinus pumila, Pinus sylvestris, Piper aduncum, Piper auritum, Piper fimbriulatum, Pittosporum balfourii, Pittosporum tobira, Platostoma africanum, Psiadia altissima, Rhaponticum carthamoides, Rhododendron mucronulatum, Salvia absconditiflora, Salvia caespitosa, Salvia dorisiana, Salvia officinalis, Salvia sclarea, Santolina chamaecyparissus, Santolina corsica, Schinus molle, Sequoia sempervirens, Sideritis tragoriganum, Solanum tuberosum, Solidago canadensis, Syzygium aromaticum, Syzygium nervosum, Tamarindus indica, Tetradenia riparia, Teucrium polium, Teucrium scorodonia, Thymus vulgaris, Trigonella foenum-graecum, Uvaria chamae, Vaccinium vitis-idaea, Xylopia aromatica, Zanthoxylum zanthoxyloides, Zea mays and Zingiber officinale. It was first documented in 2019 (PMID: 31839833). Alpha-muurolene is possibly neutral (PMID: 32764481) (PMID: 32691649) (PMID: 32387946) (PMID: 31565436).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 39 40  0  0  0  0  0  0  0  0999 V2000
   -2.5492   -2.9728    0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712   -1.6750    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987   -1.3241    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1090   -0.0456    0.6833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1134    1.0230    0.4514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2331    0.6747   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841   -0.7707   -0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467    2.2987    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029    3.6120    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6973    2.2527   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527    1.0271   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878   -0.2223   -0.4095 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0291   -1.0924    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395   -1.2691   -1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405   -0.5248    1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4169   -3.7066   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490   -3.3826    1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6538   -2.7714    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388   -2.0097    1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642    0.2193    1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547    1.2853    1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2117    1.0802   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0934    1.2261   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433   -0.9955   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722   -0.9991   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422    4.3506   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090    3.5394    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448    3.9302    1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417    3.1999   -0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109    1.1935   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525    0.9648   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -0.8167   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797   -2.1088    0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213   -1.0722   -2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089   -0.5836   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722   -2.3012   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833   -0.9591    1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2896   -0.8485    2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842    0.5741    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4 12  1  0
 12 11  1  0
 11 10  1  0
 10  8  2  0
  8  9  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  4  5  1  0
  8  5  1  0
  5 21  1  1
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  1
 12 32  1  6
 11 30  1  0
 11 31  1  0
 10 29  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END


  Mrv1652309272006272D          

 17 18  0  0  0  0            999 V2000
 9998.914110001.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.198710001.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.629510001.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9141 9998.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.771210000.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6275 9998.5263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.627510001.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.914110000.5944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.199610000.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1996 9999.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9141 9998.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.341310000.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.626810000.1819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6268 9999.3568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.3413 9998.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0558 9999.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.055810000.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8  1  1  1  0  0  0
 11  4  1  0  0  0  0
 17  5  1  0  0  0  0
 11 14  1  0  0  0  0
 14  6  1  1  0  0  0
  8 13  1  0  0  0  0
 13  7  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0156915

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CCC(C)=C[C@@]1([H])[C@@H](CC=C2C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14+,15-/m0/s1

> <INCHI_KEY>
QMAYBMKBYCGXDH-ZNMIVQPWSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.3451739710733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4aS,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
4.448347697666667

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
68.59840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,4aR,8aS)-4-isopropyl-1,6-dimethyl-3,4,4a,7,8,8a-hexahydronaphthalene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8664.6408669.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8663.3048670.101   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8665.9758670.101   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8664.6408663.139   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8669.9738667.785   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0    8665.9718663.916   0.000  0.00  0.00           H+0
HETATM    7  H   UNK     0    8665.9718668.556   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0    8664.6408667.776   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8663.3068667.006   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8663.3068665.466   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8664.6408664.696   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8667.3048667.776   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8665.9708667.006   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8665.9708665.466   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8667.3048664.696   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8668.6378665.466   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8668.6378667.006   0.000  0.00  0.00           C+0
CONECT    1    2    3    8                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4   11                                                            
CONECT    5   17                                                            
CONECT    6   14                                                            
CONECT    7   13                                                            
CONECT    8    9    1   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    4   14                                                  
CONECT   12   13   17                                                       
CONECT   13   12   14    8    7                                             
CONECT   14   13   15   11    6                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16    5                                                  
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

View in JSmol

Synonyms

Value	Source
(1S,4AS,8ar)-1-isopropyl-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene	ChEBI
Muurolene	ChEBI
(+)-alpha-Muurolene	Kegg
(+)-a-Muurolene	Generator
(+)-Α-muurolene	Generator
a-Muurolene	Generator
Α-muurolene	Generator
1beta-Cadina-4,9-diene	PhytoBank
1β-Cadina-4,9-diene	PhytoBank
alpha-Muurolene	PhytoBank
(-)-alpha-Muurolene	PhytoBank
(-)-α-Muurolene	PhytoBank
B1-Cadinene	PhytoBank

Chemical Formula

C₁₅H₂₄

Average Mass

204.3570 Da

Monoisotopic Mass

204.18780 Da

IUPAC Name

(1S,4aS,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene

Traditional Name

(4S,4aR,8aS)-4-isopropyl-1,6-dimethyl-3,4,4a,7,8,8a-hexahydronaphthalene

CAS Registry Number

Not Available

SMILES

[H][C@]12CCC(C)=C[C@@]1([H])[C@@H](CC=C2C)C(C)C

InChI Identifier

InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14+,15-/m0/s1

InChI Key

QMAYBMKBYCGXDH-ZNMIVQPWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Abies nordmanniana	LOTUS Database	35616633
Abies pinsapo	LOTUS Database	35616633
Achillea abrotanoides	LOTUS Database	35616633
Achillea millefolium	LOTUS Database	35616633
Agathosma betulina	LOTUS Database	35616633
Ageratum conyzoides	LOTUS Database	35616633
Alpinia zerumbet	LOTUS Database	35616633
Ananas comosus	LOTUS Database	35616633
Antidesma laciniatum	LOTUS Database	35616633
Asarum gusk	LOTUS Database	35616633
Aster scaber	LOTUS Database	35616633
Baccharis articulata	LOTUS Database	35616633
Baccharis dracunculifolia	LOTUS Database	35616633
Bazzania japonica	LOTUS Database	35616633
Bellis perennis	LOTUS Database	35616633
Boswellia frereana	LOTUS Database	35616633
Bupleurum acutifolium	LOTUS Database	35616633
Cananga odorata	LOTUS Database	35616633
Cantinoa americana	LOTUS Database	35616633
Cecropia pachystachya	LOTUS Database	35616633
Cedrela odorata	LOTUS Database	35616633
Chamaecyparis lawsoniana	LOTUS Database	35616633
Chromolaena odorata	LOTUS Database	35616633
Cinnamomum parthenoxylon	LOTUS Database	35616633
Cistus monspeliensis	LOTUS Database	35616633
Citrus maxima	LOTUS Database	35616633
Cleistopholis patens	LOTUS Database	35616633
Commiphora gurreh	LOTUS Database	35616633
Cotinus coggygria	LOTUS Database	35616633
Cryptomeria japonica	LOTUS Database	35616633
Cupressus sempervirens	LOTUS Database	35616633
Curcuma pierreana	LOTUS Database	35616633
Cyperus rotundus	LOTUS Database	35616633
Daniellia oliveri	LOTUS Database	35616633
Dendropanax trifidus	LOTUS Database	35616633
Entandrophragma cylindricum	LOTUS Database	35616633
Eupatorium cannabinum	LOTUS Database	35616633
Hedychium spicatum	LOTUS Database	35616633
Helichrysum italicum	LOTUS Database	35616633
Helichrysum odoratissimum	LOTUS Database	35616633
Heracleum dissectum	LOTUS Database	35616633
Homalomena occulta	LOTUS Database	35616633
Humulus lupulus	LOTUS Database	35616633
Hyptis suaveolens	LOTUS Database	35616633
Juglans regia	LOTUS Database	35616633
Juniperus comitana	LOTUS Database	35616633
Juniperus jaliscana	LOTUS Database	35616633
Juniperus oxycedrus	LOTUS Database	35616633
Larix gmelini	LOTUS Database	35616633
Larix gmelinii var. olgensis	LOTUS Database	35616633
Larix sibirica	LOTUS Database	35616633
Lavandula stoechas	LOTUS Database	35616633
Leplaea cedrata	LOTUS Database	35616633
Melaleuca alternifolia	LOTUS Database	35616633
Mentha aquatica	LOTUS Database	35616633
Micromeria myrtifolia	LOTUS Database	35616633
Micromeria sinaica	LOTUS Database	35616633
Mikania cordifolia	LOTUS Database	35616633
Nasutitermes novarumhebridarum	LOTUS Database	35616633
Nepeta racemosa	LOTUS Database	35616633
Pectis brevipedunculata	LOTUS Database	35616633
Pelargonium endlicherianum	LOTUS Database	35616633
Pelargonium quercifolium	LOTUS Database	35616633
Pelargonium vitifolium	LOTUS Database	35616633
Persea americana	LOTUS Database	35616633
Phyla dulcis	LOTUS Database	35616633
Phyllodesmium lizardense	LOTUS Database	35616633
Picea koraiensis	LOTUS Database	35616633
Pimenta dioica	LOTUS Database	35616633
Pimenta racemosa	LOTUS Database	35616633
Pinus albicaulis	LOTUS Database	35616633
Pinus heldreichii	LOTUS Database	35616633
Pinus pinaster	LOTUS Database	35616633
Pinus pumila	LOTUS Database	35616633
Pinus sylvestris	LOTUS Database	35616633
Piper aduncum	LOTUS Database	35616633
Piper auritum	LOTUS Database	35616633
Piper fimbriulatum	LOTUS Database	35616633
Pittosporum balfourii	LOTUS Database	35616633
Pittosporum tobira	LOTUS Database	35616633
Platostoma africanum	LOTUS Database	35616633
Psiadia altissima	LOTUS Database	35616633
Rhaponticum carthamoides	LOTUS Database	35616633
Rhododendron mucronulatum	LOTUS Database	35616633
Salvia absconditiflora	LOTUS Database	35616633
Salvia caespitosa	LOTUS Database	35616633
Salvia dorisiana	LOTUS Database	35616633
Salvia officinalis	LOTUS Database	35616633
Salvia sclarea	LOTUS Database	35616633
Santolina chamaecyparissus	LOTUS Database	35616633
Santolina corsica	LOTUS Database	35616633
Schinus molle	LOTUS Database	35616633
Sequoia sempervirens	LOTUS Database	35616633
Sideritis tragoriganum	LOTUS Database	35616633
Solanum tuberosum	LOTUS Database	35616633
Solidago canadensis	LOTUS Database	35616633
Syzygium aromaticum	LOTUS Database	35616633
Syzygium nervosum	LOTUS Database	35616633
Tamarindus indica	LOTUS Database	35616633
Tetradenia riparia	LOTUS Database	35616633
Teucrium polium	LOTUS Database	35616633
Teucrium scorodonia	LOTUS Database	35616633
Thymus vulgaris	LOTUS Database	35616633
Trigonella foenum-graecum	LOTUS Database	35616633
Uvaria chamae	LOTUS Database	35616633
Vaccinium vitis-idaea	LOTUS Database	35616633
Xylopia aromatica	LOTUS Database	35616633
Zanthoxylum zanthoxyloides	LOTUS Database	35616633
Zea mays	LOTUS Database	35616633
Zingiber officinale	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Cadinane sesquiterpenoid
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

carbobicyclic compound (CHEBI:64797 )
sesquiterpene (CHEBI:64797 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5	ALOGPS
logP	4.45	ChemAxon
logS	-4.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	68.6 m³·mol⁻¹	ChemAxon
Polarizability	26.35 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10209840

KEGG Compound ID

C20272

BioCyc ID

CPD-8798

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12306047

PDB ID

Not Available

ChEBI ID

64797

Good Scents ID

Not Available

References

General References

Abd-ElGawad AM, El Gendy AEG, Assaeed AM, Al-Rowaily SL, Omer EA, Dar BA, Al-Taisan WA, Elshamy AI: Essential Oil Enriched with Oxygenated Constituents from Invasive Plant Argemone ochroleuca Exhibited Potent Phytotoxic Effects. Plants (Basel). 2020 Aug 5;9(8). pii: plants9080998. doi: 10.3390/plants9080998. [PubMed:32764481 ]
Mishra RC, Kumari R, Yadav JP: Comparative antidandruff efficacy of plant extracts prepared from conventional and supercritical fluid extraction method and chemical profiling using GCMS. J Dermatolog Treat. 2022 Mar;33(2):989-995. doi: 10.1080/09546634.2020.1799919. Epub 2020 Jul 28. [PubMed:32691649 ]
Ascrizzi R, Iannone M, Cinque G, Marianelli A, Pistelli L, Flamini G: "Hemping" the drinks: Aromatizing alcoholic beverages with a blend of Cannabis sativa L. flowers. Food Chem. 2020 Apr 25;325:126909. doi: 10.1016/j.foodchem.2020.126909. [PubMed:32387946 ]
Chen X, Kollner TG, Xiong W, Wei G, Chen F: Emission and biosynthesis of volatile terpenoids from the plasmodial slime mold Physarum polycephalum. Beilstein J Org Chem. 2019 Nov 28;15:2872-2880. doi: 10.3762/bjoc.15.281. eCollection 2019. [PubMed:31839833 ]
Gyesi JN, Opoku R, Borquaye LS: Chemical Composition, Total Phenolic Content, and Antioxidant Activities of the Essential Oils of the Leaves and Fruit Pulp of Annona muricata L. (Soursop) from Ghana. Biochem Res Int. 2019 Sep 2;2019:4164576. doi: 10.1155/2019/4164576. eCollection 2019. [PubMed:31565436 ]
LOTUS database [Link]

Showing NP-Card for α-muurolene (NP0156915)

MOL for NP0156915 (α-muurolene)

3D MOL for NP0156915 (α-muurolene)

3D SDF for NP0156915 (α-muurolene)

3D-SDF for NP0156915 (α-muurolene)

PDB for NP0156915 (α-muurolene)

3D PDB for NP0156915 (α-muurolene)

SMILES for NP0156915 (α-muurolene)

INCHI for NP0156915 (α-muurolene)

Structure for NP0156915 (α-muurolene)

3D Structure for NP0156915 (α-muurolene)