NP-MRD: Showing NP-Card for elemene (NP0156090)

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Record Information

Version

2.0

Created at

2022-09-02 13:15:30 UTC

Updated at

2022-09-02 13:15:30 UTC

NP-MRD ID

NP0156090

Secondary Accession Numbers

None

Natural Product Identification

Common Name

elemene

Description

Alpha-Elemene, also known as a-elemene, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. elemene is found in Achillea abrotanoides, Aegle marmelos, Aloysia citrodora, Aloysia gratissima, Alpinia conchigera, Alpinia latilabris, Anastrophyllum auritum, Angelica archangelica, Aristolochia cymbifera, Artemisia alba, Artemisia annua, Artemisia vulgaris, Asarum kumageanum, Atalantia buxifolia, Baccharis dracunculifolia, Bellis perennis, Bidens bipinnata, Callicarpa japonica, Cantinoa mutabilis, Chromolaena odorata, Citrus aurantiifolia, Citrus reticulata, Clausena heptaphylla, Commiphora myrrha, Croton jacobinensis, Cryptomeria japonica, Curcuma xanthorrhiza, Curcuma zedoaria, Dacrydium cupressinum, Daucus carota, Dendropanax trifidus, Eremanthus arboreus, Erigeron canadensis, Eugenia uniflora, Eupatorium capillifolium, Frullania pycnantha, Grindelia hirsutula, Heracleum antasiaticum, Lantana camara, Larix sibirica, Lavandula angustifolia, Lepidozia fauriana, Magnolia balansae, Marchantia quadrata, Mikania cordifolia, Nepeta nuda, Origanum cordifolium, Pelargonium endlicherianum, Persea americana, Persicaria minor, Petroselinum crispum, Pinus sylvestris, Piper auritum, Piper fimbriulatum, Piper guineense, Piper marginatum, Plagiochila pulcherrima, Polygala senega, Protium heptaphyllum, Prumnopitys ferruginoides, Psiadia altissima, Rhanterium epapposum, Rhaponticum carthamoides, Salvia cuspidata, Salvia sahendica, Schistochila aligera, Solanum agrimoniifolium, Solanum tuberosum, Solidago canadensis, Tagetes minuta, Tanacetum millefolium, Thymus vulgaris, Trigonella foenum-graecum, Valeriana officinalis, Virola surinamensis, Xanthium strumarium and Zingiber mioga. elemene was first documented in 2013 (PMID: 24427959). Based on a literature review a small amount of articles have been published on alpha-Elemene (PMID: 35098134) (PMID: 34294975) (PMID: 33343238) (PMID: 32673952).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 39 39  0  0  0  0  0  0  0  0999 V2000
   -2.0793    3.1185   -0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7935    1.8518   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7974    1.2165   -0.0381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1821    1.6206    1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    1.8031   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492    1.1782    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880   -0.2657    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8048   -0.9444   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -0.3476    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548   -2.3824   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4017   -0.9132   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435   -0.2516   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139   -0.9790   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523   -2.4816   -0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974   -0.7966    0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163    3.7154   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7925    3.6224   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764    1.2952   -1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537    0.7540    2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213    2.1751    1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921    2.2871    1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550    1.4701   -1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522    2.9046   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818    1.7047    0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939    1.2485    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1345    0.5329    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764   -1.0691    0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -0.0490   -0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7397   -2.8766   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -2.4887   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599   -2.9568    0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381   -2.0011   -0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4964   -0.7023   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591   -2.8968    0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811   -2.7382   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683   -2.9412   -0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8759   -1.4368    0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3702    0.2276    0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5665   -1.2076    1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 13 15  1  0
 13 12  1  0
 12 11  2  0
 11  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  1  6
  2  1  2  3
  7  8  2  3
  8  9  1  0
  8 10  1  0
  3 12  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 13 33  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 11 32  1  0
  6 24  1  0
  6 25  1  0
  5 22  1  0
  5 23  1  0
  4 19  1  0
  4 20  1  0
  4 21  1  0
  2 18  1  0
  1 16  1  0
  1 17  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
M  END


  Mrv1652309022215152D          

 15 15  0  0  1  0            999 V2000
    2.0572    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0156090

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=CC(CC[C@@]1(C)C=C)=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10,12H,1,8-9H2,2-6H3/t15-/m1/s1

> <INCHI_KEY>
QDUJKDRUFBJYSQ-OAHLLOKOSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.278619144751225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S)-6-ethenyl-6-methyl-1-(propan-2-yl)-3-(propan-2-ylidene)cyclohex-1-ene

> <ALOGPS_LOGP>
5.64

> <JCHEM_LOGP>
4.577455813000001

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
70.1046

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
elemene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       3.840   3.222   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.344   3.490   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   12                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7   12                                                       
CONECT   12   11    3   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

View in JSmol

Synonyms

Value	Source
a-Elemene	Generator
Α-elemene	Generator

Chemical Formula

C₁₅H₂₄

Average Mass

204.3570 Da

Monoisotopic Mass

204.18780 Da

IUPAC Name

(6S)-6-ethenyl-6-methyl-1-(propan-2-yl)-3-(propan-2-ylidene)cyclohex-1-ene

Traditional Name

elemene

CAS Registry Number

Not Available

SMILES

CC(C)C1=CC(CC[C@@]1(C)C=C)=C(C)C

InChI Identifier

InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10,12H,1,8-9H2,2-6H3/t15-/m1/s1

InChI Key

QDUJKDRUFBJYSQ-OAHLLOKOSA-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
Achillea abrotanoides	LOTUS Database	35616633
Aegle marmelos	LOTUS Database	35616633
Aloysia citrodora	LOTUS Database	35616633
Aloysia gratissima	LOTUS Database	35616633
Alpinia conchigera	LOTUS Database	35616633
Alpinia latilabris	LOTUS Database	35616633
Anastrophyllum auritum	LOTUS Database	35616633
Angelica archangelica	LOTUS Database	35616633
Aristolochia cymbifera	LOTUS Database	35616633
Artemisia alba	LOTUS Database	35616633
Artemisia annua	LOTUS Database	35616633
Artemisia vulgaris	LOTUS Database	35616633
Asarum kumageanum	LOTUS Database	35616633
Atalantia buxifolia	LOTUS Database	35616633
Baccharis dracunculifolia	LOTUS Database	35616633
Bellis perennis	LOTUS Database	35616633
Bidens bipinnata	LOTUS Database	35616633
Callicarpa japonica	LOTUS Database	35616633
Cantinoa mutabilis	LOTUS Database	35616633
Chromolaena odorata	LOTUS Database	35616633
Citrus aurantiifolia	LOTUS Database	35616633
Citrus reticulata	LOTUS Database	35616633
Clausena heptaphylla	LOTUS Database	35616633
Commiphora myrrha	LOTUS Database	35616633
Croton jacobinensis	LOTUS Database	35616633
Cryptomeria japonica	LOTUS Database	35616633
Curcuma xanthorrhiza	LOTUS Database	35616633
Curcuma zedoaria	LOTUS Database	35616633
Dacrydium cupressinum	LOTUS Database	35616633
Daucus carota	LOTUS Database	35616633
Dendropanax trifidus	LOTUS Database	35616633
Eremanthus arboreus	LOTUS Database	35616633
Erigeron canadensis	LOTUS Database	35616633
Eugenia uniflora	LOTUS Database	35616633
Eupatorium capillifolium	LOTUS Database	35616633
Frullania pycnantha	LOTUS Database	35616633
Grindelia hirsutula	LOTUS Database	35616633
Heracleum antasiaticum	LOTUS Database	35616633
Lantana camara	LOTUS Database	35616633
Larix sibirica	LOTUS Database	35616633
Lavandula angustifolia	LOTUS Database	35616633
Lepidozia fauriana	LOTUS Database	35616633
Magnolia balansae	LOTUS Database	35616633
Marchantia quadrata	LOTUS Database	35616633
Mikania cordifolia	LOTUS Database	35616633
Nepeta nuda	LOTUS Database	35616633
Origanum cordifolium	LOTUS Database	35616633
Pelargonium endlicherianum	LOTUS Database	35616633
Persea americana	LOTUS Database	35616633
Persicaria minor	LOTUS Database	35616633
Petroselinum crispum	LOTUS Database	35616633
Pinus sylvestris	LOTUS Database	35616633
Piper auritum	LOTUS Database	35616633
Piper fimbriulatum	LOTUS Database	35616633
Piper guineense	LOTUS Database	35616633
Piper marginatum	LOTUS Database	35616633
Plagiochila pulcherrima	LOTUS Database	35616633
Polygala senega	LOTUS Database	35616633
Protium heptaphyllum	LOTUS Database	35616633
Prumnopitys ferruginoides	LOTUS Database	35616633
Psiadia altissima	LOTUS Database	35616633
Rhanterium epapposum	LOTUS Database	35616633
Rhaponticum carthamoides	LOTUS Database	35616633
Salvia cuspidata	LOTUS Database	35616633
Salvia sahendica	LOTUS Database	35616633
Schistochila aligera	LOTUS Database	35616633
Solanum agrimoniifolium	LOTUS Database	35616633
Solanum tuberosum	LOTUS Database	35616633
Solidago canadensis	LOTUS Database	35616633
Tagetes minuta	LOTUS Database	35616633
Tanacetum millefolium	LOTUS Database	35616633
Thymus vulgaris	LOTUS Database	35616633
Trigonella foenum-graecum	LOTUS Database	35616633
Valeriana officinalis	LOTUS Database	35616633
Virola surinamensis	LOTUS Database	35616633
Xanthium strumarium	LOTUS Database	35616633
Zingiber mioga	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
Branched unsaturated hydrocarbon
Cycloalkene
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

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	5.64	ALOGPS
logP	4.58	ChemAxon
logS	-4.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	70.1 m³·mol⁻¹	ChemAxon
Polarizability	26.28 Å³	ChemAxon
Number of Rings	1	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

C00012014

Chemspider ID

72300

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

80048

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shah AJ, Rasheed M, Jabeen Q, Ahmed A, Tareen RB, Gilani AH, Nadir M, Ahmad VU: Chemical analysis and calcium channel blocking activity of the essential oil of Perovskia abrotanoides. Nat Prod Commun. 2013 Nov;8(11):1633-6. [PubMed:24427959 ]
Mosquera-Chaverra L, Salas-Moreno M, Marrugo-Negrete J: Ethnomedicinal Studies, Chemical Composition, and Antibacterial Activity of the Mammea americana L. Bark in the Municipality of Certegui, Choco, Colombia. Adv Pharmacol Pharm Sci. 2022 Jan 19;2022:9950625. doi: 10.1155/2022/9950625. eCollection 2022. [PubMed:35098134 ]
Ouf SA, Galal AMF, Ibrahim HS, Hassan AZ, Mekhael MKG, El-Yasergy KF, El-Ghany MNA, Rizk MA, Hanna AG: Phytochemical and antimicrobial investigation of the leaves of five Egyptian mango cultivars and evaluation of their essential oils as preservatives materials. J Food Sci Technol. 2021 Aug;58(8):3130-3142. doi: 10.1007/s13197-020-04816-5. Epub 2020 Oct 1. [PubMed:34294975 ]
Abifarin TO, Otunola GA, Afolayan AJ: Chemical Composition of Essential Oils Obtained from Heteromorpha arborescens (Spreng.) Cham. and Schltdl Leaves Using Two Extraction Methods. ScientificWorldJournal. 2020 Dec 2;2020:9232810. doi: 10.1155/2020/9232810. eCollection 2020. [PubMed:33343238 ]
Yang MT, Kuo TF, Chung KF, Liang YC, Yang CW, Lin CY, Feng CS, Chen ZW, Lee TH, Hsiao CL, Yang WC: Authentication, phytochemical characterization and anti-bacterial activity of twoArtemisiaspecies. Food Chem. 2020 Dec 15;333:127458. doi: 10.1016/j.foodchem.2020.127458. Epub 2020 Jul 4. [PubMed:32673952 ]
LOTUS database [Link]

Showing NP-Card for elemene (NP0156090)

MOL for NP0156090 (elemene)

3D MOL for NP0156090 (elemene)

3D SDF for NP0156090 (elemene)

3D-SDF for NP0156090 (elemene)

PDB for NP0156090 (elemene)

3D PDB for NP0156090 (elemene)

SMILES for NP0156090 (elemene)

INCHI for NP0156090 (elemene)

Structure for NP0156090 (elemene)

3D Structure for NP0156090 (elemene)