NP-MRD: Showing NP-Card for Œ±-Cadinol (NP0137058)

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Record Information

Version

1.0

Created at

2022-05-30 16:40:26 UTC

Updated at

2022-05-30 16:40:26 UTC

NP-MRD ID

NP0137058

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Œ±-Cadinol

Description

Alpha-cadinol, also known as cadin-4-en-10-ol or α-cadinol, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Œ±-Cadinol is found in Achillea millefolium, Achyrospermum africanum, Agastache foeniculum, Agastache rugosa, Ajuga chamaepitys, Anaphalis contorta, Annona reticulata, Annona squamosa, Aristolochia elegans, Aristolochia triangularis, Artemisia lagocephala, Artemisia vulgaris, Aster scaber, Austrobaileya scandens, Baccharis dracunculifolia, Baccharis linearifolia, Bouchardatia neurococca, Brucea javanica, Caesalpinia pulcherrima, Calendula officinalis, Callicarpa americana, Calocedrus formosana, Calypogeia muelleriana, Cananga odorata, Chamaecyparis formosensis, Chamaecyparis lawsoniana, Chamaecyparis obtusa, Chromolaena odorata, Cinnamomum burmannii, Cinnamomum parthenoxylon, Cinnamomum verum, Cistus albidus, Citrus aurantiifolia, Cleistopholis patens, Cleonia lusitanica, Cordia trichotoma, Corymbia citriodora, Corymbia maculata, Cryptomeria japonica, Cymbopogon citratus, Cymbopogon nardus, Daniellia oliveri, Duguetia confinis, Echinophora tournefortii, Ekimia bornmuelleri, Entandrophragma cylindricum, Eremanthus arboreus, Erigeron canadensis, Erigeron philadelphicus, Ferula flabelliloba, Gymnodinium nagasakiense, Hedychium spicatum, Hedyosmum costaricense, Helichrysum odoratissimum, Homalomena aromatica, Humulus lupulus, Hypericum coris, Mesosphaerum suaveolens, Jackiella javanica, Juglans regia, Juniperus communis, Juniperus sabina, Juniperus taxifolia, Lantana camara, Larix kaempferi, Lavandula stoechas, Lepechinia chamaedryoides, Lepechinia floribunda, Liatris microcephala, Liquidambar styraciflua, Matricaria chamomilla, Melissa officinalis, Micromeria biflora, Monodora brevipes, Morina persica, Nelumbo lutea, Neolentinus lepideus, Ocimum gratissimum, Pallenis spinosa, Pelargonium endlicherianum, Persea americana, Phyllocladus trichomanoides, Pimenta dioica, Pimenta racemosa, Pinus pumila, Pinus sylvestris, Piper arboreum, Piper auritum, Piper cernuum, Piper gaudichaudianum, Piper guineense, Piper regnellii, Pittosporum viridiflorum, Platostoma africanum, Pongamia pinnata, Prangos uechtritzii, Pseudobrickellia brasiliensis, Psiadia altissima, Psidium salutare, Salvia dorisiana, Salvia mirzayanii, Salvia tomentosa, Santolina chamaecyparissus, Sanvitalia ocymoides, Sassafras albidum, Saussurea involucrata, Schinus molle, Solanum tuberosum, Solidago canadensis, Spondias mombin, Stevia rebaudiana, Taiwania cryptomerioides, Tetradenia riparia, Teucrium leucocladum, Teucrium polium, Teucrium sandrasicum, Teucrium scorodonia, Teucrium stocksianum, Thulinella chrysantha, Toona ciliata, Uvaria chamae, Chrysopogon zizanioides, Virola surinamensis, Vitex negundo, Vitis vinifera, Zanthoxylum nitidum, Zingiber mioga and Zingiber officinale. It was first documented in 2020 (PMID: 32628641). Alpha-cadinol is an extremely weak basic (essentially neutral) compound (based on its pKa) (PMID: 32927975) (PMID: 32876175) (PMID: 32845190) (PMID: 32481510).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
   -1.0792    3.8351    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306    2.4070   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332    1.6911    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439    0.3013   -0.0188 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1880   -0.6050    0.4640 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6133   -0.2307    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774    1.0238    0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0427   -0.2736   -1.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332   -1.9532   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686   -2.1793   -0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842   -1.7411    0.3890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6903   -2.2459    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842   -2.3616    1.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245   -0.2576    0.4307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3308    0.3856   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572    1.7290   -0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364    4.0667    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773    4.0541    0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963    4.5048   -0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093    2.2340    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847    0.2399   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0498   -0.8865    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135   -1.0651    0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700    1.8643    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643    1.1666    1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052    0.9901    1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -0.1663   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819    0.5514   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653   -1.2153   -1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154   -2.0105   -1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979   -2.8029    0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6127   -1.6402   -1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4928   -3.2792   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0221   -2.2200   -0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -3.3080    0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3581   -1.6325    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697   -3.3310    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    0.0694    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381   -0.2735   -1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    0.4681    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037    1.6970   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301    2.3995   -0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2 16  1  0
 16 15  1  0
 15 14  1  0
 14 11  1  0
 11 12  1  0
 11 13  1  1
 11 10  1  0
 10  9  1  0
  9  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
 14  4  1  0
  5  4  1  0
  4 21  1  6
  3 20  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
 16 41  1  0
 16 42  1  0
 15 39  1  0
 15 40  1  0
 14 38  1  1
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 10 32  1  0
 10 33  1  0
  9 30  1  0
  9 31  1  0
  5 22  1  1
  6 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
M  END


  Mrv1652309272006312D          

 18 19  0  0  0  0            999 V2000
 9998.915410001.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.200910001.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.630010001.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.769010000.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.627910000.9666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.915410000.5495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.200910000.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.341110000.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.626610000.1369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.3411 9998.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0556 9999.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.055610000.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6286 9998.5983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1991 9999.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6296 9999.3120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.3973 9998.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.4412 9998.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9143 9998.8991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6  1  1  1  0  0  0
 12  4  1  0  0  0  0
  6  9  1  0  0  0  0
  9  5  1  1  0  0  0
 15 13  1  6  0  0  0
 18 17  1  1  0  0  0
 14 18  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  6  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137058

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C=C(C)CC[C@@]1([H])[C@](C)(O)CC[C@H]2C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15+/m0/s1

> <INCHI_KEY>
LHYHMMRYTDARSZ-BYNSBNAKSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.372

> <EXACT_MASS>
222.198365457

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
27.809196254904155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4S,4aR,8aR)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.538719954

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5880059181230378

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
69.4305

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-cadinol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8664.6428669.245   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8663.3088670.015   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8665.9768670.015   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8669.9698667.697   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0    8665.9728668.471   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0    8664.6428667.692   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8663.3088666.922   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8667.3038667.692   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8665.9708666.922   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8667.3038664.612   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8668.6378665.382   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8668.6378666.922   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0    8665.9738664.050   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0    8663.3058665.382   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8665.9758665.382   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0    8663.6758663.408   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0    8665.6248663.427   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8664.6408664.612   0.000  0.00  0.00           C+0
CONECT    1    2    3    6                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4   12                                                            
CONECT    5    9                                                            
CONECT    6    7    1    9                                                  
CONECT    7    6   14                                                       
CONECT    8    9   12                                                       
CONECT    9    8    6    5   15                                             
CONECT   10   11   15                                                       
CONECT   11   10   12                                                       
CONECT   12    8   11    4                                                  
CONECT   13   15                                                            
CONECT   14   18    7                                                       
CONECT   15   13   18    9   10                                             
CONECT   16   18                                                            
CONECT   17   18                                                            
CONECT   18   17   14   15   16                                             
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

View in JSmol

Synonyms

Value	Source
(-)-alpha-Cadinol	ChEBI
(1R,4S,4AR,8ar)-4-isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol	ChEBI
Cadin-4-en-10-ol	ChEBI
(-)-a-Cadinol	Generator
(-)-Α-cadinol	Generator
a-Cadinol	Generator
Α-cadinol	Generator
Cadinol	MeSH
l-alpha-Cadinol	PhytoBank
l-α-Cadinol	PhytoBank
alpha-Cadinol	PhytoBank

Chemical Formula

C₁₅H₂₆O

Average Mass

222.3720 Da

Monoisotopic Mass

222.19837 Da

IUPAC Name

(1R,4S,4aR,8aR)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol

Traditional Name

α-cadinol

CAS Registry Number

Not Available

SMILES

[H][C@@]12C=C(C)CC[C@@]1([H])[C@](C)(O)CC[C@H]2C(C)C

InChI Identifier

InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15+/m0/s1

InChI Key

LHYHMMRYTDARSZ-BYNSBNAKSA-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 millefolium	LOTUS Database	35616633
Achyrospermum africanum	LOTUS Database	35616633
Agastache foeniculum	LOTUS Database	35616633
Agastache rugosa	LOTUS Database	35616633
Ajuga chamaepitys	LOTUS Database	35616633
Anaphalis contorta	LOTUS Database	35616633
Annona reticulata	LOTUS Database	35616633
Annona squamosa	LOTUS Database	35616633
Aristolochia elegans	LOTUS Database	35616633
Aristolochia triangularis	LOTUS Database	35616633
Artemisia lagocephala	LOTUS Database	35616633
Artemisia vulgaris	LOTUS Database	35616633
Aster scaber	LOTUS Database	35616633
Austrobaileya scandens	LOTUS Database	35616633
Baccharis dracunculifolia	LOTUS Database	35616633
Baccharis linearifolia	LOTUS Database	35616633
Bouchardatia neurococca	LOTUS Database	35616633
Brucea javanica	LOTUS Database	35616633
Caesalpinia pulcherrima	LOTUS Database	35616633
Calendula officinalis	LOTUS Database	35616633
Callicarpa americana	LOTUS Database	35616633
Calocedrus formosana	LOTUS Database	35616633
Calypogeia muelleriana	LOTUS Database	35616633
Cananga odorata	LOTUS Database	35616633
Chamaecyparis formosensis	LOTUS Database	35616633
Chamaecyparis lawsoniana	LOTUS Database	35616633
Chamaecyparis obtusa	LOTUS Database	35616633
Chromolaena odorata	LOTUS Database	35616633
Cinnamomum burmanni	LOTUS Database	35616633
Cinnamomum parthenoxylon	LOTUS Database	35616633
Cinnamomum verum	LOTUS Database	35616633
Cistus albidus	LOTUS Database	35616633
Citrus aurantiifolia	LOTUS Database	35616633
Cleistopholis patens	LOTUS Database	35616633
Cleonia lusitanica	LOTUS Database	35616633
Cordia trichotoma	LOTUS Database	35616633
Corymbia citriodora	LOTUS Database	35616633
Corymbia maculata	LOTUS Database	35616633
Cryptomeria japonica	LOTUS Database	35616633
Cymbopogon citratus	LOTUS Database	35616633
Cymbopogon nardus	LOTUS Database	35616633
Daniellia oliveri	LOTUS Database	35616633
Duguetia confinis	LOTUS Database	35616633
Echinophora tournefortii	LOTUS Database	35616633
Ekimia bornmuelleri	LOTUS Database	35616633
Entandrophragma cylindricum	LOTUS Database	35616633
Eremanthus arboreus	LOTUS Database	35616633
Erigeron canadensis	LOTUS Database	35616633
Erigeron philadelphicus	LOTUS Database	35616633
Ferula flabelliloba	LOTUS Database	35616633
Gymnodinium nagasakiense	LOTUS Database	35616633
Hedychium spicatum	LOTUS Database	35616633
Hedyosmum costaricense	LOTUS Database	35616633
Helichrysum odoratissimum	LOTUS Database	35616633
Homalomena aromatica	LOTUS Database	35616633
Humulus lupulus	LOTUS Database	35616633
Hypericum coris	LOTUS Database	35616633
Hyptis suaveolens	LOTUS Database	35616633
Jackiella javanica	LOTUS Database	35616633
Juglans regia	LOTUS Database	35616633
Juniperus communis	LOTUS Database	35616633
Juniperus sabina	LOTUS Database	35616633
Juniperus taxifolia	LOTUS Database	35616633
Lantana camara	LOTUS Database	35616633
Larix kaempferi	LOTUS Database	35616633
Lavandula stoechas	LOTUS Database	35616633
Lepechinia chamaedryoides	LOTUS Database	35616633
Lepechinia floribunda	LOTUS Database	35616633
Liatris microcephala	LOTUS Database	35616633
Liquidambar styraciflua	LOTUS Database	35616633
Matricaria chamomilla	LOTUS Database	35616633
Melissa officinalis	LOTUS Database	35616633
Micromeria biflora	LOTUS Database	35616633
Monodora brevipes	LOTUS Database	35616633
Morina persica	LOTUS Database	35616633
Nelumbo lutea	LOTUS Database	35616633
Neolentinus lepideus	LOTUS Database	35616633
Ocimum gratissimum	LOTUS Database	35616633
Pallenis spinosa	LOTUS Database	35616633
Pelargonium endlicherianum	LOTUS Database	35616633
Persea americana	LOTUS Database	35616633
Phyllocladus trichomanoides	LOTUS Database	35616633
Pimenta dioica	LOTUS Database	35616633
Pimenta racemosa	LOTUS Database	35616633
Pinus pumila	LOTUS Database	35616633
Pinus sylvestris	LOTUS Database	35616633
Piper arboreum	LOTUS Database	35616633
Piper auritum	LOTUS Database	35616633
Piper cernuum	LOTUS Database	35616633
Piper gaudichaudianum	LOTUS Database	35616633
Piper guineense	LOTUS Database	35616633
Piper regnellii	LOTUS Database	35616633
Pittosporum viridiflorum	LOTUS Database	35616633
Platostoma africanum	LOTUS Database	35616633
Pongamia pinnata	LOTUS Database	35616633
Prangos uechtritzii	LOTUS Database	35616633
Pseudobrickellia brasiliensis	LOTUS Database	35616633
Psiadia altissima	LOTUS Database	35616633
Psidium salutare	LOTUS Database	35616633
Salvia dorisiana	LOTUS Database	35616633
Salvia mirzayanii	LOTUS Database	35616633
Salvia tomentosa	LOTUS Database	35616633
Santolina chamaecyparissus	LOTUS Database	35616633
Sanvitalia ocymoides	LOTUS Database	35616633
Sassafras albidum	LOTUS Database	35616633
Saussurea involucrata	LOTUS Database	35616633
Schinus molle	LOTUS Database	35616633
Solanum tuberosum	LOTUS Database	35616633
Solidago canadensis	LOTUS Database	35616633
Spondias mombin	LOTUS Database	35616633
Stevia rebaudiana	LOTUS Database	35616633
Taiwania cryptomerioides	LOTUS Database	35616633
Tetradenia riparia	LOTUS Database	35616633
Teucrium leucocladum	LOTUS Database	35616633
Teucrium polium	LOTUS Database	35616633
Teucrium sandrasicum	LOTUS Database	35616633
Teucrium scorodonia	LOTUS Database	35616633
Teucrium stocksianum	LOTUS Database	35616633
Thulinella chrysantha	LOTUS Database	35616633
Toona ciliata	LOTUS Database	35616633
Uvaria chamae	LOTUS Database	35616633
Vetiveria zizanioides	LOTUS Database	35616633
Virola surinamensis	LOTUS Database	35616633
Vitex negundo	LOTUS Database	35616633
Vitis vinifera	LOTUS Database	35616633
Zanthoxylum nitidum	LOTUS Database	35616633
Zingiber mioga	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

Sesquiterpenoid
Cadinane sesquiterpenoid
Tertiary alcohol
Cyclic alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	3.52	ALOGPS
logP	3.54	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	-0.59	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	69.43 m³·mol⁻¹	ChemAxon
Polarizability	27.81 Å³	ChemAxon
Number of Rings	2	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

C00020065

Chemspider ID

8574094

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Alpha-Cadinol

METLIN ID

Not Available

PubChem Compound

10398656

PDB ID

Not Available

ChEBI ID

132905

Good Scents ID

Not Available

References

General References

Salleh WMNHW, Shakri NM, Khamis S, Setzer WN, Nadri MH: Chemical composition of three Malaysian Horsfieldia essential oils. Nat Prod Res. 2022 Apr;36(7):1909-1913. doi: 10.1080/14786419.2020.1819274. Epub 2020 Sep 14. [PubMed:32927975 ]
Fernandes CC, Rezende JL, Silva EAJ, Silva FG, Stenico L, Crotti AEM, Esperandim VR, Santiago MB, Martins CHG, Miranda MLD: Chemical composition and biological activities of essential oil from flowers of Psidium guajava (Myrtaceae). Braz J Biol. 2021 Jul-Sep;81(3):728-736. doi: 10.1590/1519-6984.230533. [PubMed:32876175 ]
Sadeghi Z, Alizadeh Z, Khorrami F, Norouzi S, Moridi Farimani M: Insecticidal activity of the essential oil of Perovskia artemisioides Boiss. Nat Prod Res. 2021 Dec;35(24):5929-5933. doi: 10.1080/14786419.2020.1803311. Epub 2020 Aug 26. [PubMed:32845190 ]
Shakri NM, Salleh WMNHW, Khamis S, Mohamad Ali NA, Shaharudin SM: Chemical composition of the essential oils of four Polyalthia species from Malaysia. Z Naturforsch C J Biosci. 2020 Nov 26;75(11-12):473-478. doi: 10.1515/znc-2020-0097. [PubMed:32628641 ]
Beigi S, Azizi M, Iriti M: Application of Super Absorbent Polymer and Plant Mucilage Improved Essential Oil Quantity and Quality of Ocimum basilicum var. Keshkeni Luvelou. Molecules. 2020 May 28;25(11). pii: molecules25112503. doi: 10.3390/molecules25112503. [PubMed:32481510 ]

Showing NP-Card for Œ±-Cadinol (NP0137058)

MOL for NP0137058 (Œ±-Cadinol)

3D MOL for NP0137058 (Œ±-Cadinol)

3D SDF for NP0137058 (Œ±-Cadinol)

3D-SDF for NP0137058 (Œ±-Cadinol)

PDB for NP0137058 (Œ±-Cadinol)

3D PDB for NP0137058 (Œ±-Cadinol)

SMILES for NP0137058 (Œ±-Cadinol)

INCHI for NP0137058 (Œ±-Cadinol)

Structure for NP0137058 (Œ±-Cadinol)

3D Structure for NP0137058 (Œ±-Cadinol)