NP-MRD: Showing NP-Card for 8-isopropyl-1-methyl-5-methylidenecyclodeca-1,6-diene (NP0154067)

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Record Information

Version

2.0

Created at

2022-09-02 10:49:49 UTC

Updated at

2022-09-02 10:49:49 UTC

NP-MRD ID

NP0154067

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-isopropyl-1-methyl-5-methylidenecyclodeca-1,6-diene

Description

1-Methyl-5-methylidene-8-(propan-2-yl)cyclodeca-1,6-diene belongs to the class of organic compounds known as germacrane sesquiterpenoids. These are sesquiterpenoids having the germacrane skeleton, with a structure characterized by a cyclodecane ring substituted with an isopropyl and two methyl groups. 8-isopropyl-1-methyl-5-methylidenecyclodeca-1,6-diene is found in Acca sellowiana, Acritopappus confertus, Ageratina riparia, Ageratum fastigiatum, Alisma plantago-aquatica, Artemisia annua, Artemisia douglasiana, Artemisia dracunculus, Artemisia filifolia, Artemisia frigida, Artemisia iwayomogi, Artemisia koidzumii, Artemisia rutifolia, Aspilia mossambicensis, Athrixia elata, Austrobrickellia patens, Ayapana amygdalina, Baccharis minutiflora, Bidens cynapiifolia, Brickellia diffusa, Callilepis laureola, Caputia tomentosa, Conocliniopsis prasiifolia, Conyza pyrrhopappa, Coreopsis grandiflora, Curio talinoides, Dendropanax trifidus, Dictyota dichotoma, Dimerostemma brasilianum, Disynaphia multicrenulata, Echinacea purpurea, Eremanthus crotonoides, Eremanthus glomerulatus, Eugenia uniflora, Eunicea fusca, Eupatorium serotinum, Falcaria vulgaris, Felicia erigeroides, Geigeria aspera, Goyazianthus tetrastichus, Grindelia hirsutula, Gutierrezia sarothrae, Halocarpus biformis, Hartwrightia floridana, Helichrysum glomeratum, Helichrysum herbaceum, Helichrysum splendidum, Hertia pallens, Heterotheca grandiflora, Heterotheca subaxillaris, Ichthyothere terminalis, Inezia integrifolia, Isocoma veneta, Iva annua, Jackiella javanica, Lasiolaena morii, Leptinotarsa decemlineata, Lessingianthus linearis, Leucanthemum maximum, Liabum floribundum, Liatris squarrosa, Ligularia fischeri, Loxothysanus sinuatus, Mikania goyazensis, Milleria quinqueflora, Neomirandea angularis, Kleinia petraea, Pappobolus stuebelii, Pegolettia senegalensis, Perymeniopsis ovalifolia, Picradeniopsis multiflora, Pinus heldreichii, Pinus nigra, Pinus pinaster, Pinus sibirica, Pinus sylvestris, Piper aduncum, Planaltoa lychnophoroides, Pleiotaxis rugosa, Polemannia montana, Polymnia canadensis, Prumnopitys andina, Pseudognaphalium oligandrum, Santolina rosmarinifolia, Schistostephium crataegifolium, Schkuhria schkuhrioides, Senecio coronatus, Senecio gallicus, Senecio polyanthemoides, Senecio subsessilis, Shorea robusta, Sideritis tragoriganum, Silphium perfoliatum, Smallanthus uvedalia, Solidago canadensis, Solidago nemoralis, Solidago spathulata, Stevia ovata, Stilpnopappus tomentosus, Symphyopappus compressus, Syncretocarpus sericeus, Syneilesis aconitifolia, Tamaulipa azurea, Taonia atomaria, Toona ciliata, Torilis japonica, Trixis antimenorrhoea, Valeriana officinalis, Verbesina glabrata, Vernonia natalensis, Polydora poskeana, Wunderlichia mirabilis, Xanthium indicum and Zinnia peruviana. 1-Methyl-5-methylidene-8-(propan-2-yl)cyclodeca-1,6-diene is possibly neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 39 39  0  0  0  0  0  0  0  0999 V2000
   -2.3469    2.8132    1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436    2.2136    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108    2.6106   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    1.8737   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7945    0.4082   -0.3999 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1673    0.0567   -0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277    0.7044   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722   -1.3664   -1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940   -0.0630    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0643   -1.3790    1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942   -1.8552    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332   -3.0536   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273   -1.2938   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6301   -0.1008    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405    1.1118   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3255    2.5011    1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735    3.6118    1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186    3.7145   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445    2.4198   -0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019   -0.0762   -1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    0.5977   -1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0368    1.1239   -0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497    1.4683    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6539   -0.1107    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9108   -1.8823   -1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485   -1.4191   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842   -1.9271   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6074   -0.1154    1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721    0.7520    1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027   -1.3649    2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026   -2.1634    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461   -3.9037   -0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503   -3.4237   -0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949   -2.8191   -1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5726   -1.7109   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7247   -0.3488    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639    0.0464    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714    1.5093   -0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1133    0.8400   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  8  1  0
  6  5  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  6 21  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  5 20  1  6
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
M  END


  Mrv1533004151519292D          

 15 15  0  0  0  0            999 V2000
    0.0787    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    2.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  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  4  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 11  1  4  0  0  0
 13 14  2  0  0  0  0
  4 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0154067

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1CCC(C)=CCCC(=C)C=C1

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

> <INCHI_KEY>
GAIBLDCXCZKKJE-UHFFFAOYSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
25.86597062497298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-5-methylidene-8-(propan-2-yl)cyclodeca-1,6-diene

> <ALOGPS_LOGP>
5.64

> <JCHEM_LOGP>
4.923184751333333

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
70.5495

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-isopropyl-1-methyl-5-methylidenecyclodeca-1,6-diene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0       0.147   3.680   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.659   3.971   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.163   5.427   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   2.807   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.180   3.098   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.188   1.934   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.684   0.479   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.171   0.188   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -1.267   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.155  -1.558   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.147  -0.394   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.365  -0.685   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.651   1.061   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.163   1.352   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.692  -0.685   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    4                                                       
CONECT   15    7                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

View in JSmol

Synonyms

Value	Source
Germacrene D, (S-(e,e))-isomer	MeSH

Chemical Formula

C₁₅H₂₄

Average Mass

204.3570 Da

Monoisotopic Mass

204.18780 Da

IUPAC Name

1-methyl-5-methylidene-8-(propan-2-yl)cyclodeca-1,6-diene

Traditional Name

8-isopropyl-1-methyl-5-methylidenecyclodeca-1,6-diene

CAS Registry Number

Not Available

SMILES

CC(C)C1CCC(C)=CCCC(=C)C=C1

InChI Identifier

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

InChI Key

GAIBLDCXCZKKJE-UHFFFAOYSA-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
Acca sellowiana	LOTUS Database	35616633
Acritopappus confertus	LOTUS Database	35616633
Ageratina riparia	LOTUS Database	35616633
Ageratum fastigiatum	LOTUS Database	35616633
Alisma plantago-aquatica	LOTUS Database	35616633
Artemisia annua	LOTUS Database	35616633
Artemisia douglasiana	LOTUS Database	35616633
Artemisia dracunculus	LOTUS Database	35616633
Artemisia filifolia	LOTUS Database	35616633
Artemisia frigida	LOTUS Database	35616633
Artemisia iwayomogi	LOTUS Database	35616633
Artemisia koidzumii	LOTUS Database	35616633
Artemisia rutifolia	LOTUS Database	35616633
Aspilia mossambicensis	LOTUS Database	35616633
Athrixia elata	LOTUS Database	35616633
Austrobrickellia patens	LOTUS Database	35616633
Ayapana amygdalina	LOTUS Database	35616633
Baccharis minutiflora	LOTUS Database	35616633
Bidens cynapiifolia	LOTUS Database	35616633
Brickellia diffusa	LOTUS Database	35616633
Callilepis laureola	LOTUS Database	35616633
Caputia tomentosa	LOTUS Database	35616633
Conocliniopsis prasiifolia	LOTUS Database	35616633
Conyza pyrrhopappa	LOTUS Database	35616633
Coreopsis grandiflora	LOTUS Database	35616633
Curio talinoides	LOTUS Database	35616633
Dendropanax trifidus	LOTUS Database	35616633
Dictyota dichotoma	LOTUS Database	35616633
Dimerostemma brasilianum	LOTUS Database	35616633
Disynaphia multicrenulata	LOTUS Database	35616633
Echinacea purpurea	LOTUS Database	35616633
Eremanthus crotonoides	LOTUS Database	35616633
Eremanthus glomerulatus	LOTUS Database	35616633
Eugenia uniflora	LOTUS Database	35616633
Eunicea fusca	LOTUS Database	35616633
Eupatorium serotinum	LOTUS Database	35616633
Falcaria vulgaris	LOTUS Database	35616633
Felicia erigeroides	LOTUS Database	35616633
Geigeria aspera	LOTUS Database	35616633
Goyazianthus tetrastichus	LOTUS Database	35616633
Grindelia hirsutula	LOTUS Database	35616633
Gutierrezia sarothrae	LOTUS Database	35616633
Halocarpus biformis	LOTUS Database	35616633
Hartwrightia floridana	LOTUS Database	35616633
Helichrysum glomeratum	LOTUS Database	35616633
Helichrysum herbaceum	LOTUS Database	35616633
Helichrysum splendidum	LOTUS Database	35616633
Hertia pallens	LOTUS Database	35616633
Heterotheca grandiflora	LOTUS Database	35616633
Heterotheca subaxillaris	LOTUS Database	35616633
Ichthyothere terminalis	LOTUS Database	35616633
Inezia integrifolia	LOTUS Database	35616633
Isocoma veneta	LOTUS Database	35616633
Iva annua	LOTUS Database	35616633
Jackiella javanica	LOTUS Database	35616633
Lasiolaena morii	LOTUS Database	35616633
Leptinotarsa decemlineata	LOTUS Database	35616633
Lessingianthus linearis	LOTUS Database	35616633
Leucanthemum maximum	LOTUS Database	35616633
Liabum floribundum	LOTUS Database	35616633
Liatris squarrosa	LOTUS Database	35616633
Ligularia fischeri	LOTUS Database	35616633
Loxothysanus sinuatus	LOTUS Database	35616633
Mikania goyazensis	LOTUS Database	35616633
Milleria quinqueflora	LOTUS Database	35616633
Neomirandea angularis	LOTUS Database	35616633
Notonia petraea	LOTUS Database	35616633
Pappobolus stuebelii	LOTUS Database	35616633
Pegolettia senegalensis	LOTUS Database	35616633
Perymeniopsis ovalifolia	LOTUS Database	35616633
Picradeniopsis multiflora	LOTUS Database	35616633
Pinus heldreichii	LOTUS Database	35616633
Pinus nigra	LOTUS Database	35616633
Pinus pinaster	LOTUS Database	35616633
Pinus sibirica	LOTUS Database	35616633
Pinus sylvestris	LOTUS Database	35616633
Piper aduncum	LOTUS Database	35616633
Planaltoa lychnophoroides	LOTUS Database	35616633
Pleiotaxis rugosa	LOTUS Database	35616633
Polemannia montana	LOTUS Database	35616633
Polymnia canadensis	LOTUS Database	35616633
Prumnopitys andina	LOTUS Database	35616633
Pseudognaphalium oligandrum	LOTUS Database	35616633
Santolina rosmarinifolia	LOTUS Database	35616633
Schistostephium crataegifolium	LOTUS Database	35616633
Schkuhria schkuhrioides	LOTUS Database	35616633
Senecio coronatus	LOTUS Database	35616633
Senecio gallicus	LOTUS Database	35616633
Senecio polyanthemoides	LOTUS Database	35616633
Senecio subsessilis	LOTUS Database	35616633
Shorea robusta	LOTUS Database	35616633
Sideritis tragoriganum	LOTUS Database	35616633
Silphium perfoliatum	LOTUS Database	35616633
Smallanthus uvedalia	LOTUS Database	35616633
Solidago canadensis	LOTUS Database	35616633
Solidago nemoralis	LOTUS Database	35616633
Solidago spathulata	LOTUS Database	35616633
Stevia ovata	LOTUS Database	35616633
Stilpnopappus tomentosus	LOTUS Database	35616633
Symphyopappus compressus	LOTUS Database	35616633
Syncretocarpus sericeus	LOTUS Database	35616633
Syneilesis aconitifolia	LOTUS Database	35616633
Tamaulipa azurea	LOTUS Database	35616633
Taonia atomaria	LOTUS Database	35616633
Toona ciliata	LOTUS Database	35616633
Torilis japonica	LOTUS Database	35616633
Trixis antimenorrhoea	LOTUS Database	35616633
Valeriana officinalis	LOTUS Database	35616633
Verbesina glabrata	LOTUS Database	35616633
Vernonia natalensis	LOTUS Database	35616633
Vernonia poskeana	LOTUS Database	35616633
Wunderlichia mirabilis	LOTUS Database	35616633
Xanthium indicum	LOTUS Database	35616633
Zinnia peruviana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as germacrane sesquiterpenoids. These are sesquiterpenoids having the germacrane skeleton, with a structure characterized by a cyclodecane ring substituted with an isopropyl and two methyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Germacrane sesquiterpenoids

Alternative Parents

Substituents

Germacrane sesquiterpenoid
Branched unsaturated hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

a sesquiterpenoid (CPD-9370 )

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	4.92	ChemAxon
logS	-5	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	70.55 m³·mol⁻¹	ChemAxon
Polarizability	25.87 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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91104

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-isopropyl-1-methyl-5-methylidenecyclodeca-1,6-diene (NP0154067)

MOL for NP0154067 (8-isopropyl-1-methyl-5-methylidenecyclodeca-1,6-diene)

3D MOL for NP0154067 (8-isopropyl-1-methyl-5-methylidenecyclodeca-1,6-diene)

3D SDF for NP0154067 (8-isopropyl-1-methyl-5-methylidenecyclodeca-1,6-diene)

3D-SDF for NP0154067 (8-isopropyl-1-methyl-5-methylidenecyclodeca-1,6-diene)

PDB for NP0154067 (8-isopropyl-1-methyl-5-methylidenecyclodeca-1,6-diene)

3D PDB for NP0154067 (8-isopropyl-1-methyl-5-methylidenecyclodeca-1,6-diene)

SMILES for NP0154067 (8-isopropyl-1-methyl-5-methylidenecyclodeca-1,6-diene)

INCHI for NP0154067 (8-isopropyl-1-methyl-5-methylidenecyclodeca-1,6-diene)

Structure for NP0154067 (8-isopropyl-1-methyl-5-methylidenecyclodeca-1,6-diene)

3D Structure for NP0154067 (8-isopropyl-1-methyl-5-methylidenecyclodeca-1,6-diene)