NP-MRD: Showing NP-Card for curcumene (NP0271759)

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Record Information

Version

2.0

Created at

2022-09-08 18:09:15 UTC

Updated at

2022-09-08 18:09:15 UTC

NP-MRD ID

NP0271759

Secondary Accession Numbers

None

Natural Product Identification

Common Name

curcumene

Description

Alpha-Curcumene, also known as ar-curcumene, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. curcumene is found in Abies sachalinensis, Achillea millefolium, Achyrospermum africanum, Aegle marmelos, Aloysia citrodora, Aloysia gratissima, Alpinia chinensis, Alpinia galanga, Ambrosia artemisioides, Anaphalis longifolia, Anastrophyllum auritum, Antillogorgia rigida, Artemisia capillaris, Artemisia frigida, Artemisia rutifolia, Artemisia santolinifolia, Artemisia xanthochroa, Asarum asperum, Aster scaber, Asteriscus sericeus, Bahia ambrosioides, Bellis perennis, Bidens andicola, Calea jamaicensis, Callitropsis nootkatensis, Calypogeia suecica, Cannabis sativa, Chamaemelum fuscatum, Chromolaena laevigata, Chrysanthemum indicum, Chrysothamnus viscidiflorus, Chuquiraga spinosa, Cinnamomum sieboldii, Cistus albidus, Commiphora africana, Conyza aegyptiaca, Conyza bonariensis, Conyza sumatrensis, Coreopsis fasciculata, Cotula cinerea, Cryptomeria japonica, Curcuma longa, Curcuma xanthorrhiza, Cymbopogon martinii, Dumortiera hirsuta, Encelia canescens, Endiandra xanthocarpa, Erigeron canadensis, Eucalyptus dealbata, Euodia hortensis, Gossypium hirsutum, Gundelia tournefortii, Hamamelis virginiana, Hedychium spicatum, Helichrysum odoratissimum, Helichrysum stenopterum, Hypericum coris, Inula racemosa, Isocoma tenuisecta, Jessea multivenia, Juniperus drupacea, Lantana camara, Larix gmelinii, Larix kaempferi, Lepechinia chamaedryoides, Leucheria leontopodioides, Marsupella emarginata, Micromeria myrtifolia, Olearia paniculata, Olearia teretifolia, Pelargonium citronellum, Pelargonium endlicherianum, Perilla frutescens, Phyla dulcis, Pimpinella anisum, Piper gibbilimbum, Plazia daphnoides, Polygala senega, Pteronia incana, Rhanterium epapposum, Rhododendron mucronulatum, Roldana aschenborniana, Salvia absconditiflora, Salvia aurea, Santalum spicatum, Santolina chamaecyparissus, Santolina rosmarinifolia, Scapania undulata, Senecio inaequidens, Senecio oerstedianus, Senecio squalidus, Sideritis athoa, Sideritis cretica, Sideritis perfoliata, Sideritis tragoriganum, Solanum habrochaites, Solanum tuberosum, Solidago canadensis, Spondias mombin, Swertia japonica, Tambourissa leptophylla, Tanacetum parthenium, Tanacetum vulgare, Teucrium polium, Thuja standishii, Tordylium apulum, Ursinia speciosa, Valeriana jatamansi, Valeriana officinalis, Vitex agnus-castus, Widdringtonia whytei and Zingiber officinale. curcumene was first documented in 2011 (PMID: 21981578). Alpha-Curcumene is possibly neutral (PMID: 23439844) (PMID: 21959299) (PMID: 22695231) (PMID: 21931286).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 37 37  0  0  0  0  0  0  0  0999 V2000
   -4.0638    1.1012   -0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144   -0.2304   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2587   -1.4567   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1099   -0.3555   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904    0.8665   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408    1.0523    0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138    0.0676    1.5151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1145   -1.3166    1.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5698    0.0914    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080   -0.5393   -0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464   -0.5290   -1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197    0.0927   -0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0204    0.0875   -1.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8496    0.7141    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    0.7018    1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9462    1.7497    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6498    1.6501   -1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1332    0.9727   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610   -2.3611   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8145   -1.5533    0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0103   -1.2744   -1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7154   -1.3574   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097    0.9741   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996    1.7424   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820    1.2062    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531    2.0806    0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893    0.4720    2.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4065   -1.7204    2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320   -2.0595    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -1.4497    2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -1.0485   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -1.0219   -2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7392    0.8536   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4453   -0.9397   -1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907    0.3235   -2.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7292    1.2196    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422    1.1938    2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  2  3
  2  1  1  0
  2  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
  7 27  1  1
  6 25  1  0
  6 26  1  0
  5 23  1  0
  5 24  1  0
  4 22  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
M  END

Curcumene-alpha
  Mrv1652304022019372D          

 15 15  0  0  0  0            999 V2000
   15.0079   -6.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0079   -7.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2934   -6.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2934   -8.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5789   -6.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5789   -7.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8644   -8.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7224   -6.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4368   -6.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7224   -5.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1561   -6.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8693   -6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5850   -6.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2983   -6.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5874   -5.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0271759

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC=C(C)C)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3

> <INCHI_KEY>
VMYXUZSZMNBRCN-UHFFFAOYSA-N

> <FORMULA>
C15H22

> <MOLECULAR_WEIGHT>
202.341

> <EXACT_MASS>
202.172150708

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.167009029782385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-(6-methylhept-5-en-2-yl)benzene

> <ALOGPS_LOGP>
6.15

> <JCHEM_LOGP>
5.391390631

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
69.0926

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
curcumene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 02-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Curcumene-alpha                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-APR-20         0                                  
HETATM    1  C   UNK     0      28.015 -12.626   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.015 -14.166   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.681 -11.856   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.681 -14.936   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.347 -12.626   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.347 -14.166   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.014 -14.936   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.348 -11.856   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.682 -12.626   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.348 -10.316   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.025 -11.856   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.356 -12.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.692 -11.864   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.023 -12.638   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.696 -10.324   0.000  0.00  0.00           C+0
CONECT    1    2    3    8                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5    7                                                  
CONECT    7    6                                                            
CONECT    8    1    9   10                                                  
CONECT    9    8   11                                                       
CONECT   10    8                                                            
CONECT   11    9   12                                                       
CONECT   12   11   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
1-(1,5-Dimethyl-4-hexenyl)-4-methylbenzene	ChEBI
2-Methyl-6-p-tolyl-2-heptene	ChEBI
Ar-curcumene	ChEBI
Aromatic curcumene	ChEBI
Aryl-curcumene	ChEBI
Curcumene	ChEBI
a-Curcumene	Generator
Α-curcumene	Generator
(S)-Isomer OF alpha-curcumene	HMDB
(R)-Isomer OF alpha-curcumene	HMDB

Chemical Formula

C₁₅H₂₂

Average Mass

202.3410 Da

Monoisotopic Mass

202.17215 Da

IUPAC Name

1-methyl-4-(6-methylhept-5-en-2-yl)benzene

Traditional Name

curcumene

CAS Registry Number

Not Available

SMILES

CC(CCC=C(C)C)C1=CC=C(C)C=C1

InChI Identifier

InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3

InChI Key

VMYXUZSZMNBRCN-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
Abies sachalinensis	LOTUS Database	35616633
Achillea millefolium	LOTUS Database	35616633
Achyrospermum africanum	LOTUS Database	35616633
Aegle marmelos	LOTUS Database	35616633
Aloysia citrodora	LOTUS Database	35616633
Aloysia gratissima	LOTUS Database	35616633
Alpinia chinensis	LOTUS Database	35616633
Alpinia galanga	LOTUS Database	35616633
Ambrosia artemisioides	LOTUS Database	35616633
Anaphalis longifolia	LOTUS Database	35616633
Anastrophyllum auritum	LOTUS Database	35616633
Antillogorgia rigida	LOTUS Database	35616633
Artemisia capillaris	LOTUS Database	35616633
Artemisia frigida	LOTUS Database	35616633
Artemisia rutifolia	LOTUS Database	35616633
Artemisia santolinifolia	LOTUS Database	35616633
Artemisia xanthochroa	LOTUS Database	35616633
Asarum asperum	LOTUS Database	35616633
Aster scaber	LOTUS Database	35616633
Asteriscus sericeus	LOTUS Database	35616633
Bahia ambrosioides	LOTUS Database	35616633
Bellis perennis	LOTUS Database	35616633
Bidens andicola	LOTUS Database	35616633
Calea jamaicensis	LOTUS Database	35616633
Callitropsis nootkatensis	LOTUS Database	35616633
Calypogeia suecica	LOTUS Database	35616633
Cannabis sativa	LOTUS Database	35616633
Chamaemelum fuscatum	LOTUS Database	35616633
Chromolaena laevigata	LOTUS Database	35616633
Chrysanthemum indicum	LOTUS Database	35616633
Chrysothamnus viscidiflorus	LOTUS Database	35616633
Chuquiraga spinosa	LOTUS Database	35616633
Cinnamomum sieboldii	LOTUS Database	35616633
Cistus albidus	LOTUS Database	35616633
Commiphora africana	LOTUS Database	35616633
Conyza aegyptiaca	LOTUS Database	35616633
Conyza bonariensis	LOTUS Database	35616633
Conyza sumatrensis	LOTUS Database	35616633
Coreopsis fasciculata	LOTUS Database	35616633
Cotula cinerea	LOTUS Database	35616633
Cryptomeria japonica	LOTUS Database	35616633
Curcuma longa	LOTUS Database	35616633
Curcuma xanthorrhiza	LOTUS Database	35616633
Cymbopogon martinii	LOTUS Database	35616633
Dumortiera hirsuta	LOTUS Database	35616633
Encelia canescens	LOTUS Database	35616633
Endiandra xanthocarpa	LOTUS Database	35616633
Erigeron canadensis	LOTUS Database	35616633
Eucalyptus dealbata	LOTUS Database	35616633
Euodia hortensis	LOTUS Database	35616633
Gossypium hirsutum	LOTUS Database	35616633
Gundelia tournefortii	LOTUS Database	35616633
Hamamelis virginiana	LOTUS Database	35616633
Hedychium spicatum	LOTUS Database	35616633
Helichrysum odoratissimum	LOTUS Database	35616633
Helichrysum stenopterum	LOTUS Database	35616633
Hypericum coris	LOTUS Database	35616633
Inula racemosa	LOTUS Database	35616633
Isocoma tenuisecta	LOTUS Database	35616633
Jessea multivenia	LOTUS Database	35616633
Juniperus drupacea	LOTUS Database	35616633
Lantana camara	LOTUS Database	35616633
Larix gmelini	LOTUS Database	35616633
Larix kaempferi	LOTUS Database	35616633
Lepechinia chamaedryoides	LOTUS Database	35616633
Leucheria leontopodioides	LOTUS Database	35616633
Marsupella emarginata	LOTUS Database	35616633
Micromeria myrtifolia	LOTUS Database	35616633
Olearia paniculata	LOTUS Database	35616633
Olearia teretifolia	LOTUS Database	35616633
Pelargonium citronellum	LOTUS Database	35616633
Pelargonium endlicherianum	LOTUS Database	35616633
Perilla frutescens	LOTUS Database	35616633
Phyla dulcis	LOTUS Database	35616633
Pimpinella anisum	LOTUS Database	35616633
Piper gibbilimbum	LOTUS Database	35616633
Plazia daphnoides	LOTUS Database	35616633
Polygala senega	LOTUS Database	35616633
Pteronia incana	LOTUS Database	35616633
Rhanterium epapposum	LOTUS Database	35616633
Rhododendron mucronulatum	LOTUS Database	35616633
Roldana aschenborniana	LOTUS Database	35616633
Salvia absconditiflora	LOTUS Database	35616633
Salvia africana-lutea	LOTUS Database	35616633
Santalum spicatum	LOTUS Database	35616633
Santolina chamaecyparissus	LOTUS Database	35616633
Santolina rosmarinifolia	LOTUS Database	35616633
Scapania undulata	LOTUS Database	35616633
Senecio inaequidens	LOTUS Database	35616633
Senecio oerstedianus	LOTUS Database	35616633
Senecio squalidus	LOTUS Database	35616633
Sideritis athoa	LOTUS Database	35616633
Sideritis cretica	LOTUS Database	35616633
Sideritis perfoliata	LOTUS Database	35616633
Sideritis tragoriganum	LOTUS Database	35616633
Solanum habrochaites	LOTUS Database	35616633
Solanum tuberosum	LOTUS Database	35616633
Solidago canadensis	LOTUS Database	35616633
Spondias mombin	LOTUS Database	35616633
Swertia japonica	LOTUS Database	35616633
Tambourissa leptophylla	LOTUS Database	35616633
Tanacetum parthenium	LOTUS Database	35616633
Tanacetum vulgare	LOTUS Database	35616633
Teucrium polium	LOTUS Database	35616633
Thuja standishii	LOTUS Database	35616633
Tordylium apulum	LOTUS Database	35616633
Ursinia speciosa	LOTUS Database	35616633
Valeriana jatamansi	LOTUS Database	35616633
Valeriana officinalis	LOTUS Database	35616633
Vitex agnus-castus	LOTUS Database	35616633
Widdringtonia whytei	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

Bisabolane sesquiterpenoid
Sesquiterpenoid
P-cymene
Toluene
Benzenoid
Monocyclic benzene moiety
Aromatic hydrocarbon
Branched unsaturated hydrocarbon
Cyclic olefin
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

sesquiterpene (CHEBI:62757 )
a sesquiterpenoid (CPD-11391 )

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	6.15	ALOGPS
logP	5.39	ChemAxon
logS	-5.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	69.09 m³·mol⁻¹	ChemAxon
Polarizability	26.17 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0059878

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

CPD-11391

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92139

PDB ID

Not Available

ChEBI ID

62757

Good Scents ID

Not Available

References

General References

Haider SZ, Andola HC, Mohan M: Constituents of Artemisia gmelinii Weber ex Stechm. from Uttarakhand Himalaya: A Source of Artemisia Ketone. Indian J Pharm Sci. 2012 May;74(3):265-7. doi: 10.4103/0250-474X.106074. [PubMed:23439844 ]
Sato T, Hoshino H, Yoshida S, Nakajima M, Hoshino T: Bifunctional triterpene/sesquarterpene cyclase: tetraprenyl-beta-curcumene cyclase is also squalene cyclase in Bacillus megaterium. J Am Chem Soc. 2011 Nov 9;133(44):17540-3. doi: 10.1021/ja2060319. Epub 2011 Oct 13. [PubMed:21981578 ]
Afoulous S, Ferhout H, Raoelison EG, Valentin A, Moukarzel B, Couderc F, Bouajila J: Helichrysum gymnocephalum essential oil: chemical composition and cytotoxic, antimalarial and antioxidant activities, attribution of the activity origin by correlations. Molecules. 2011 Sep 29;16(10):8273-91. doi: 10.3390/molecules16108273. [PubMed:21959299 ]
Chu SS, Liu ZL, Du SS, Deng ZW: Chemical composition and insecticidal activity against Sitophilus zeamais of the essential oils derived from Artemisia giraldii and Artemisia subdigitata. Molecules. 2012 Jun 13;17(6):7255-65. doi: 10.3390/molecules17067255. [PubMed:22695231 ]
Du ZT, Zheng S, Chen G, Lv D: A short synthesis of bisabolane sesquiterpenes. Molecules. 2011 Sep 19;16(9):8053-61. doi: 10.3390/molecules16098053. [PubMed:21931286 ]
LOTUS database [Link]

Showing NP-Card for curcumene (NP0271759)

MOL for NP0271759 (curcumene)

3D MOL for NP0271759 (curcumene)

3D SDF for NP0271759 (curcumene)

3D-SDF for NP0271759 (curcumene)

PDB for NP0271759 (curcumene)

3D PDB for NP0271759 (curcumene)

SMILES for NP0271759 (curcumene)

INCHI for NP0271759 (curcumene)

Structure for NP0271759 (curcumene)

3D Structure for NP0271759 (curcumene)