NP-MRD: Showing NP-Card for α-humulene (NP0194403)

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Record Information

Version

1.0

Created at

2022-09-04 12:03:13 UTC

Updated at

2022-09-04 12:03:13 UTC

NP-MRD ID

NP0194403

Secondary Accession Numbers

None

Natural Product Identification

Common Name

α-humulene

Description

Alpha-humulene, also known as α-humulen, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. α-humulene is found in Acca sellowiana, Acorus gramineus, Acritopappus confertus, Actinobole uliginosum, Ageratum fastigiatum, Araucaria cunninghamii, Artabotrys hexapetalus, Artemisia annua, Artemisia dracunculus, Artemisia gmelinii, Artemisia herba-alba, Artemisia vulgaris, Athrixia elata, Ayapana amygdalina, Baccharis darwinii, Baccharis tricuneata, Betula pendula, Callicarpa americana, Callilepis salicifolia, Cannabis sativa, Chamaecyparis formosensis, Chamaecyparis obtusa, Comptonia peregrina, Cyrtocymura scorpioides, Dacrydium cupressinum, Dimerostemma asperatum, Dimerostemma brasilianum, Disynaphia multicrenulata, Eremanthus crotonoides, Eremanthus glomerulatus, Eupatorium serotinum, Frullania tamarisci, Geigeria burkei, Grangea maderaspatana, Grindelia camporum, Gymnanthemum myrianthum, Helichrysum chionosphaerum, Helichrysum cymosum, Helichrysum zeyheri, Humulus lupulus, Juniperus communis, Juniperus oxycedrus, Juniperus rigida, Lantana camara, Lasiolaena morii, Rhododendron tomentosum, Lepidaploa cotoneaster, Lessingianthus linearis, Liabum floribundum, Libocedrus bidwillii, Lindera aggregata, Lippia alba, Mikania goyazensis, Morithamnus crassus, Nassauvia lagascae, Perilla frutescens, Petasites albus, Pinus brutia, Pinus heldreichii, Pinus koraiensis, Pinus pinaster, Pinus sibirica, Piper aduncum, Planaltoa lychnophoroides, Pseudoconyza viscosa, Rhododendron groenlandicum, Rugelia nudicaulis, Saussurea costus, Schistostephium crataegifolium, Senecio asperulus, Senecio coronatus, Silphium perfoliatum, Stilpnopappus glomeratus, Symphyopappus reticulatus, Tamaulipa azurea, Torilis japonica, Trichogonia villosa, Valeriana officinalis, Vitex agnus-castus, Zingiber ottensii and Zingiber zerumbet. Alpha-humulene is possibly neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 39 39  0  0  0  0  0  0  0  0999 V2000
   -2.3246   -2.2232    1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248   -1.2844    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879   -0.3221   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1112    0.6147   -1.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240    1.8073   -0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7904    1.6535    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7542    1.8240    1.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4840    1.3944    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5247    1.2064   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625   -0.0856   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948   -0.8679   -1.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852    0.2684    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -0.8800    0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4277   -1.4917    0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4282   -1.4984   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799   -3.1926    1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1366   -1.7981    2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074   -2.4592    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896   -0.2085   -0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0313    0.9888   -1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656    0.0964   -2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809    2.1562   -1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507    2.6413   -0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    1.6171    1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5018    1.1905    2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075    2.9175    1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252    1.3060    1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853    2.0147   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1208    1.2280   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425   -0.3094   -2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611   -0.9864   -1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9912   -1.8996   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2892   -0.6428    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338    1.1196   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    0.4586    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -0.9712    1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -2.0575    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -2.5332   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216   -0.7916   -1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15  2  1  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
M  END


  Mrv1533004171513022D          

 15 15  0  0  0  0            999 V2000
   -0.1765   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371   -0.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334    0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929    1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424    0.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811    1.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343    1.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0215    0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8401   -0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524   -0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8710   -1.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833   -1.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770   -1.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461    0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  5  1  4  0  0  0
  8  9  2  0  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  4  0  0  0
 13 14  1  0  0  0  0
  2 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0194403

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CCC(C)(C)C=CCC(C)=CCC1

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

> <INCHI_KEY>
FAMPSKZZVDUYOS-UHFFFAOYSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
25.746012942569337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6,6,9-tetramethylcycloundeca-1,4,8-triene

> <ALOGPS_LOGP>
6.07

> <JCHEM_LOGP>
4.8782791046666665

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
71.5485

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-humulen

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -0.329  -0.513   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.189  -0.258   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.436   1.085   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.480   2.217   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.879   1.573   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.391   3.034   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.611   2.928   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.508   2.004   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.640   0.959   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.302  -0.543   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.831  -1.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.493  -2.503   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.022  -2.961   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.890  -1.917   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.699   0.044   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    2                                                       
CONECT   15   11                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

View in JSmol

Synonyms

Value	Source
alpha-Humulen	ChEBI
a-Humulen	Generator
Α-humulen	Generator
a-Humulene	Generator
Α-humulene	Generator
Humulene	MeSH
a-CARYOPHYLLENE	Generator
Α-caryophyllene	Generator
alpha-Humulene	MeSH

Chemical Formula

C₁₅H₂₄

Average Mass

204.3570 Da

Monoisotopic Mass

204.18780 Da

IUPAC Name

2,6,6,9-tetramethylcycloundeca-1,4,8-triene

Traditional Name

α-humulen

CAS Registry Number

Not Available

SMILES

CC1=CCC(C)(C)C=CCC(C)=CCC1

InChI Identifier

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

InChI Key

FAMPSKZZVDUYOS-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
Acorus gramineus	LOTUS Database	35616633
Acritopappus confertus	LOTUS Database	35616633
Actinobole uliginosum	LOTUS Database	35616633
Ageratum fastigiatum	LOTUS Database	35616633
Araucaria cunninghamii	LOTUS Database	35616633
Artabotrys hexapetalus	LOTUS Database	35616633
Artemisia annua	LOTUS Database	35616633
Artemisia dracunculus	LOTUS Database	35616633
Artemisia gmelinii	LOTUS Database	35616633
Artemisia herba-alba	LOTUS Database	35616633
Artemisia vulgaris	LOTUS Database	35616633
Athrixia elata	LOTUS Database	35616633
Ayapana amygdalina	LOTUS Database	35616633
Baccharis darwinii	LOTUS Database	35616633
Baccharis tricuneata	LOTUS Database	35616633
Betula pendula	LOTUS Database	35616633
Callicarpa americana	LOTUS Database	35616633
Callilepis salicifolia	LOTUS Database	35616633
Cannabis sativa	LOTUS Database	35616633
Chamaecyparis formosensis	LOTUS Database	35616633
Chamaecyparis obtusa	LOTUS Database	35616633
Comptonia peregrina	LOTUS Database	35616633
Cyrtocymura scorpioides	LOTUS Database	35616633
Dacrydium cupressinum	LOTUS Database	35616633
Dimerostemma asperatum	LOTUS Database	35616633
Dimerostemma brasilianum	LOTUS Database	35616633
Disynaphia multicrenulata	LOTUS Database	35616633
Eremanthus crotonoides	LOTUS Database	35616633
Eremanthus glomerulatus	LOTUS Database	35616633
Eupatorium serotinum	LOTUS Database	35616633
Frullania tamarisci	LOTUS Database	35616633
Geigeria burkei	LOTUS Database	35616633
Grangea maderaspatana	LOTUS Database	35616633
Grindelia camporum	LOTUS Database	35616633
Gymnanthemum myrianthum	LOTUS Database	35616633
Helichrysum chionosphaerum	LOTUS Database	35616633
Helichrysum cymosum	LOTUS Database	35616633
Helichrysum zeyheri	LOTUS Database	35616633
Humulus lupulus	LOTUS Database	35616633
Juniperus communis	LOTUS Database	35616633
Juniperus oxycedrus	LOTUS Database	35616633
Juniperus rigida	LOTUS Database	35616633
Lantana camara	LOTUS Database	35616633
Lasiolaena morii	LOTUS Database	35616633
Ledum palustre	LOTUS Database	35616633
Lepidaploa cotoneaster	LOTUS Database	35616633
Lessingianthus linearis	LOTUS Database	35616633
Liabum floribundum	LOTUS Database	35616633
Libocedrus bidwillii	LOTUS Database	35616633
Lindera aggregata	LOTUS Database	35616633
Lippia alba	LOTUS Database	35616633
Mikania goyazensis	LOTUS Database	35616633
Morithamnus crassus	LOTUS Database	35616633
Nassauvia lagascae	LOTUS Database	35616633
Perilla frutescens	LOTUS Database	35616633
Petasites albus	LOTUS Database	35616633
Pinus brutia	LOTUS Database	35616633
Pinus heldreichii	LOTUS Database	35616633
Pinus koraiensis	LOTUS Database	35616633
Pinus pinaster	LOTUS Database	35616633
Pinus sibirica	LOTUS Database	35616633
Piper aduncum	LOTUS Database	35616633
Planaltoa lychnophoroides	LOTUS Database	35616633
Pseudoconyza viscosa	LOTUS Database	35616633
Rhododendron groenlandicum	LOTUS Database	35616633
Rugelia nudicaulis	LOTUS Database	35616633
Saussurea costus	LOTUS Database	35616633
Schistostephium crataegifolium	LOTUS Database	35616633
Senecio asperulus	LOTUS Database	35616633
Senecio coronatus	LOTUS Database	35616633
Silphium perfoliatum	LOTUS Database	35616633
Stilpnopappus glomeratus	LOTUS Database	35616633
Symphyopappus reticulatus	LOTUS Database	35616633
Tamaulipa azurea	LOTUS Database	35616633
Torilis japonica	LOTUS Database	35616633
Trichogonia villosa	LOTUS Database	35616633
Valeriana officinalis	LOTUS Database	35616633
Vitex agnus-castus	LOTUS Database	35616633
Zingiber ottensii	LOTUS Database	35616633
Zingiber zerumbet	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

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

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

humulene (CHEBI:49311 )
a sesquiterpenoid (CPD-8233 )

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	6.07	ALOGPS
logP	4.88	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	0	ChemAxon
Refractivity	71.55 m³·mol⁻¹	ChemAxon
Polarizability	25.75 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

Humulene

METLIN ID

Not Available

PubChem Compound

23204

PDB ID

Not Available

ChEBI ID

49311

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for α-humulene (NP0194403)

MOL for NP0194403 (α-humulene)

3D MOL for NP0194403 (α-humulene)

3D SDF for NP0194403 (α-humulene)

3D-SDF for NP0194403 (α-humulene)

PDB for NP0194403 (α-humulene)

3D PDB for NP0194403 (α-humulene)

SMILES for NP0194403 (α-humulene)

INCHI for NP0194403 (α-humulene)

Structure for NP0194403 (α-humulene)

3D Structure for NP0194403 (α-humulene)