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Showing NP-Card for (r)-β-bisabolene (NP0194594)

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Record Information
Version2.0
Created at2022-09-04 12:16:38 UTC
Updated at2022-09-04 12:16:38 UTC
NP-MRD IDNP0194594
Secondary Accession NumbersNone
Natural Product Identification
Common Name(r)-β-bisabolene
Description(R)-beta-bisabolene belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Thus, (R)-beta-bisabolene is considered to be an isoprenoid. (r)-β-bisabolene is found in Abies nordmanniana, Abies sibirica, Achillea grandifolia, Achillea ptarmica, Aframomum angustifolium, Ageratum conyzoides, Aloysia gratissima, Alpinia chinensis, Alpinia conchigera, Alpinia galanga, Alpinia latilabris, Alpinia mutica, Ambrosia trifida, Angelica archangelica, Asarum asperum, Aster scaber, Atalantia buxifolia, Avena fatua, Betonica macrantha, Cannabis sativa, Cantinoa mutabilis, Carpesium abrotanoides, Centella asiatica, Chromolaena laevigata, Cinnamomum parthenoxylon, Cinnamomum sieboldii, Citrus aurantium, Citrus limon, Citrus medica, Cochlospermum tinctorium, Copaifera multijuga, Cryptomeria japonica, Curcuma longa, Curcuma pierreana, Cymbopogon martinii, Daucus carota, Elsholtzia ciliata, Encelia canescens, Eremanthus arboreus, Eryngium foetidum, Eupatorium cannabinum, Eupatorium capillifolium, Ferulago thirkeana, Hamamelis virginiana, Hedychium coronarium, Hedychium spicatum, Helianthus tuberosus, Helichrysum italicum, Syzygiella autumnalis, Juniperus comitana, Lantana strigocamara, Lavandula latifolia, Lepechinia chamaedryoides, Litsea glaucescens, Metacalypogeia alternifolia, Metacalypogeia cordifolia, Mosla cavaleriei, Myrrhis odorata, Myrtus communis, Nepeta nuda, Nepeta racemosa, Ocimum gratissimum, Ocimum selloi, Origanum cordifolium, Origanum majorana, Origanum onites, Origanum vulgare, Perilla frutescens, Petasites albus, Petasites japonicus, Petroselinum crispum, Phyla dulcis, Picea glehnii, Picea koraiensis, Pimpinella anisum, Pinus koraiensis, Pinus massoniana, Piper auritum, Piper guineense, Piper obliquum, Polygala senega, Porella vernicosa, Prangos heyniae, Psidium guajava, Pterocaulon virgatum, Ptychopetalum olacoides, Rhododendron mucronulatum, Salvia fruticosa, Salvia hydrangea, Santalum spicatum, Satureja spicigera, Senecio squalidus, Sideritis romana, Smallanthus uvedalia, Solanum tuberosum, Solidago canadensis, Spondias mombin, Swertia japonica, Tagetes lucida, Teucrium cyprium, Thymbra spicata, Thymus citriodorus, Thymus kotschyanus, Thymus longicaulis, Thymus vulgaris, Tilesia baccata, Tussilago farfara, Umbellularia californica, Valeriana officinalis, Vitex negundo, Wettsteinia schusteriana, Widdringtonia whytei, Zingiber officinale and Ziziphus jujuba. Based on a literature review very few articles have been published on (R)-beta-bisabolene.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0194594 ((r)-β-bisabolene)


  Mrv1652309042214162D          

 15 15  0  0  1  0            999 V2000
    1.4289    2.4750    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  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
    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9  2  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
Download

3D MOL for NP0194594 ((r)-β-bisabolene)

     RDKit          3D

 39 39  0  0  0  0  0  0  0  0999 V2000
   -0.3654   -1.8595   -1.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656   -1.0723   -0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762   -0.6460    0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2313   -0.9444    0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681   -0.2978   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0242    0.5195   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7742    1.1776   -1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4573    0.7765    1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -0.6144   -0.4688 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6148    0.8823   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655    1.2051   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528    0.3753    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3760    0.8203    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6501   -0.9978    0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558   -1.0499    0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2909   -2.1674   -2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755   -2.2466   -1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    0.4496    0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223   -1.1529    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668   -2.0478    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6755   -0.5917    1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282   -0.4174   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551    1.2995   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5572    0.4890   -1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1654    2.1604   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6591   -0.1573    1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4113    1.3368    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7224    1.4322    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0127   -1.0333   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2440    1.2465   -1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362    1.3851    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3795    2.1901   -0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5600    1.6438   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0072   -0.0752   -0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5835    1.1252    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467   -1.2057    1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9609   -1.7794   -0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076   -2.0339    1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9616   -0.2481    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  8  1  0
  6  5  2  3
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  2  9  1  0
  9 15  1  0
 15 14  1  0
 14 12  1  0
 12 13  1  0
 12 11  2  0
 11 10  1  0
 10  9  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  5 22  1  0
  4 20  1  0
  4 21  1  0
  3 18  1  0
  3 19  1  0
  1 16  1  0
  1 17  1  0
  9 29  1  6
 15 38  1  0
 15 39  1  0
 14 36  1  0
 14 37  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 11 32  1  0
 10 30  1  0
 10 31  1  0
M  END
Download

3D SDF for NP0194594 ((r)-β-bisabolene)


  Mrv1652309042214162D          

 15 15  0  0  1  0            999 V2000
    1.4289    2.4750    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  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
    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9  2  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0194594

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(=C)[C@@H]1CCC(C)=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m0/s1

> <INCHI_KEY>
XZRVRYFILCSYSP-HNNXBMFYSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.673829136227916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohex-1-ene

> <JCHEM_LOGP>
4.879526926666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
70.2829

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(R)-β-bisabolene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0194594 ((r)-β-bisabolene)

Download
PDB for NP0194594 ((r)-β-bisabolene)
HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    2   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    9                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

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3D PDB for NP0194594 ((r)-β-bisabolene)
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SMILES for NP0194594 ((r)-β-bisabolene)
CC(C)=CCCC(=C)[C@@H]1CCC(C)=CC1
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INCHI for NP0194594 ((r)-β-bisabolene)
InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m0/s1
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View in JSmol
Synonyms
ValueSource
(R)-b-BisaboleneGenerator
(R)-Β-bisaboleneGenerator
Chemical FormulaC15H24
Average Mass204.3570 Da
Monoisotopic Mass204.18780 Da
IUPAC Name(4R)-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohex-1-ene
Traditional Name(R)-β-bisabolene
CAS Registry NumberNot Available
SMILES
CC(C)=CCCC(=C)[C@@H]1CCC(C)=CC1
InChI Identifier
InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m0/s1
InChI KeyXZRVRYFILCSYSP-HNNXBMFYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Abies nordmannianaLOTUS Database
Abies sibiricaLOTUS Database
Achillea grandifoliaLOTUS Database
Achillea ptarmicaLOTUS Database
Aframomum angustifoliumLOTUS Database
Ageratum conyzoidesLOTUS Database
Aloysia gratissimaLOTUS Database
Alpinia chinensisLOTUS Database
Alpinia conchigeraLOTUS Database
Alpinia galangaLOTUS Database
Alpinia latilabrisLOTUS Database
Alpinia muticaLOTUS Database
Ambrosia trifidaLOTUS Database
Angelica archangelicaLOTUS Database
Asarum asperumLOTUS Database
Aster scaberLOTUS Database
Atalantia buxifoliaLOTUS Database
Avena fatuaLOTUS Database
Betonica macranthaLOTUS Database
Cannabis sativaLOTUS Database
Cantinoa mutabilisLOTUS Database
Carpesium abrotanoidesLOTUS Database
Centella asiaticaLOTUS Database
Chromolaena laevigataLOTUS Database
Cinnamomum parthenoxylonLOTUS Database
Cinnamomum sieboldiiLOTUS Database
Citrus aurantiumLOTUS Database
Citrus limonLOTUS Database
Citrus medicaLOTUS Database
Cochlospermum tinctoriumLOTUS Database
Copaifera multijugaLOTUS Database
Cryptomeria japonicaLOTUS Database
Curcuma longaLOTUS Database
Curcuma pierreanaLOTUS Database
Cymbopogon martiniiLOTUS Database
Daucus carotaLOTUS Database
Elsholtzia ciliataLOTUS Database
Encelia canescensLOTUS Database
Eremanthus arboreusLOTUS Database
Eryngium foetidumLOTUS Database
Eupatorium cannabinumLOTUS Database
Eupatorium capillifoliumLOTUS Database
Ferulago thirkeanaLOTUS Database
Hamamelis virginianaLOTUS Database
Hedychium coronariumLOTUS Database
Hedychium spicatumLOTUS Database
Helianthus tuberosusLOTUS Database
Helichrysum italicumLOTUS Database
Jamesoniella autumnalisLOTUS Database
Juniperus comitanaLOTUS Database
Lantana strigocamaraLOTUS Database
Lavandula latifoliaLOTUS Database
Lepechinia chamaedryoidesLOTUS Database
Litsea glaucescensLOTUS Database
Metacalypogeia alternifoliaLOTUS Database
Metacalypogeia cordifoliaLOTUS Database
Mosla cavalerieiLOTUS Database
Myrrhis odorataLOTUS Database
Myrtus communisLOTUS Database
Nepeta nudaLOTUS Database
Nepeta racemosaLOTUS Database
Ocimum gratissimumLOTUS Database
Ocimum selloiLOTUS Database
Origanum cordifoliumLOTUS Database
Origanum majoranaLOTUS Database
Origanum onitesLOTUS Database
Origanum vulgareLOTUS Database
Perilla frutescensLOTUS Database
Petasites albusLOTUS Database
Petasites japonicusLOTUS Database
Petroselinum crispumLOTUS Database
Phyla dulcisLOTUS Database
Picea glehniiLOTUS Database
Picea koraiensisLOTUS Database
Pimpinella anisumLOTUS Database
Pinus koraiensisLOTUS Database
Pinus massonianaLOTUS Database
Piper auritumLOTUS Database
Piper guineenseLOTUS Database
Piper obliquumLOTUS Database
Polygala senegaLOTUS Database
Porella vernicosaLOTUS Database
Prangos heyniaeLOTUS Database
Psidium guajavaLOTUS Database
Pterocaulon virgatumLOTUS Database
Ptychopetalum olacoidesLOTUS Database
Rhododendron mucronulatumLOTUS Database
Salvia fruticosaLOTUS Database
Salvia hydrangeaLOTUS Database
Santalum spicatumLOTUS Database
Satureja spicigeraLOTUS Database
Senecio squalidusLOTUS Database
Sideritis romanaLOTUS Database
Smallanthus uvedaliaLOTUS Database
Solanum tuberosumLOTUS Database
Solidago canadensisLOTUS Database
Spondias mombinLOTUS Database
Swertia japonicaLOTUS Database
Tagetes lucidaLOTUS Database
Teucrium cypriumLOTUS Database
Thymbra spicataLOTUS Database
Thymus citriodorusLOTUS Database
Thymus kotschyanusLOTUS Database
Thymus longicaulisLOTUS Database
Thymus vulgarisLOTUS Database
Tilesia baccataLOTUS Database
Tussilago farfaraLOTUS Database
Umbellularia californicaLOTUS Database
Valeriana officinalisLOTUS Database
Vitex negundoLOTUS Database
Wettsteinia schusterianaLOTUS Database
Widdringtonia whyteiLOTUS Database
Zingiber officinaleLOTUS Database
Ziziphus jujubaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassSesquiterpenoids  
Direct ParentSesquiterpenoids  
Alternative Parents
Substituents
  • Bisabolane sesquiterpenoid
    • 

  • Sesquiterpenoid
    • 

  • Branched unsaturated hydrocarbon
    • 

  • Cycloalkene
    • 

  • Cyclic olefin
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Unsaturated hydrocarbon
    • 

  • Olefin
    • 

  • Hydrocarbon
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
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
logP4.88ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity70.28 m³·mol⁻¹ChemAxon
Polarizability26.67 ųChemAxon
Number of Rings1ChemAxon
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 IDNot Available
Chemspider ID61436  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound68128  
PDB IDNot Available
ChEBI ID49266  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]