NP-MRD: Showing NP-Card for α-bisabolol (NP0313583)

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Record Information

Version

1.0

Created at

2022-09-11 11:14:39 UTC

Updated at

2022-09-11 11:14:39 UTC

NP-MRD ID

NP0313583

Secondary Accession Numbers

None

Natural Product Identification

Common Name

α-bisabolol

Description

6-Methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-ol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. α-bisabolol is found in Abies sibirica, Achillea millefolium, Acritopappus confertus, Aristolochia asclepiadifolia, Artemisia adamsii, Artemisia annua, Artemisia herba-alba, Artemisia santolinifolia, Artemisia xanthochroa, Atractylodes lancea, Avena fatua, Baccharis salicina, Cannabis sativa, Carthamus lanatus, Chrysanthemum indicum, Cistus albidus, Citrus aurantiifolia, Citrus bergamia, Conocliniopsis prasiifolia, Eleutherococcus senticosus, Eremanthus erythropappus, Eremanthus incanus, Ageratina altissima, Gossypium hirsutum, Helichrysum mimetes, Helichrysum odoratissimum, Heracleum dissectum, Humulus lupulus, Juniperus virginiana, Lantana strigocamara, Laser trilobum, Lasiolaena morii, Lavandula stoechas, Lepechinia chamaedryoides, Libanotis buchtormensis, Seseli transcaucasicum, Lychnophora ericoides, Matricaria chamomilla, Phlebia tremellosa, Microbiota decussata, Mutisia spinosa, Ocimum basilicum, Origanum majorana, Osyris quadripartita, Pelargonium endlicherianum, Pellia epiphylla, Peperomia galioides, Phyla dulcis, Picea jezoensis, Pinus koraiensis, Pinus pumila, Pinus sibirica, Piper fimbriulatum, Piper guineense, Populus alba, Populus balsamifera, Prangos uechtritzii, Pteronia incana, Rosa rugosa, Santalum spicatum, Santolina chamaecyparissus, Satureja cuneifolia, Sideritis tragoriganum, Spondias mombin, Teucrium salviastrum, Valeriana officinalis, Vitex negundo and Xylopia aromatica. 6-Methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 42  0  0  0  0  0  0  0  0999 V2000
    4.5451    1.0485    0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1599    0.0732   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0708   -1.0345   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903    0.2224   -0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.3463   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873    0.9138    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0694    0.0647   -0.7137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3397    0.8643   -1.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359   -1.0743   -1.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451   -0.2900    0.0127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2116   -1.2431   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1419   -1.7996    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8315   -0.9240    0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8043   -1.2843    2.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5908    0.5076    0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1566    0.8814    0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240    2.0772    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047    0.7410    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071    1.0920    1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227   -1.5884   -1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9852   -1.7793    0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1301   -0.7076   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749   -0.5141   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968    1.9677    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065    1.9814   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    0.2935    1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1738    1.7864    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982    0.5177   -2.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799    0.7898   -2.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117    1.9440   -1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103   -1.4327   -1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0231   -0.8238    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346   -2.0202   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617   -0.6598   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2569   -2.8408    0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8529   -1.0488    1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5421   -0.6706    2.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7625   -2.3278    2.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0081    1.1771    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273    0.7189   -0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779    1.6674   -0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298    1.3872    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  6
  7 10  1  0
 10 16  1  0
 16 15  1  0
 15 13  1  0
 13 14  1  0
 13 12  2  0
 12 11  1  0
 11 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  1
 16 41  1  0
 16 42  1  0
 15 39  1  0
 15 40  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 12 35  1  0
 11 33  1  0
 11 34  1  0
M  END


  Mrv1533004191521432D          

 16 16  0  0  0  0            999 V2000
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    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  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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0313583

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(C)(O)C1CCC(C)=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3

> <INCHI_KEY>
RGZSQWQPBWRIAQ-UHFFFAOYSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.372

> <EXACT_MASS>
222.198365457

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
28.314529228095143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-ol

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
3.911965512666667

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4708710633739094

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
72.1875

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-bisabolol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.206   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.874   3.850   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12                                                            
CONECT   16    2                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

View in JSmol

Synonyms

Value	Source
a-Bisabolol	Generator
Α-bisabolol	Generator
Bisabolol	MeSH
Bisabolol, (-)-isomer	MeSH
Levomenol	MeSH
(+)-4-Epi-alpha-bisabolol	MeSH
Bisabolol, (+)-isomer	MeSH

Chemical Formula

C₁₅H₂₆O

Average Mass

222.3720 Da

Monoisotopic Mass

222.19837 Da

IUPAC Name

6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-ol

Traditional Name

α-bisabolol

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)(O)C1CCC(C)=CC1

InChI Identifier

InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3

InChI Key

RGZSQWQPBWRIAQ-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 sibirica	LOTUS Database	35616633
Achillea millefolium	LOTUS Database	35616633
Acritopappus confertus	LOTUS Database	35616633
Aristolochia asclepiadifolia	LOTUS Database	35616633
Artemisia adamsii	LOTUS Database	35616633
Artemisia annua	LOTUS Database	35616633
Artemisia herba-alba	LOTUS Database	35616633
Artemisia santolinifolia	LOTUS Database	35616633
Artemisia xanthochroa	LOTUS Database	35616633
Atractylodes lancea	LOTUS Database	35616633
Avena fatua	LOTUS Database	35616633
Baccharis salicina	LOTUS Database	35616633
Cannabis sativa	LOTUS Database	35616633
Carthamus lanatus	LOTUS Database	35616633
Chrysanthemum indicum	LOTUS Database	35616633
Cistus albidus	LOTUS Database	35616633
Citrus aurantiifolia	LOTUS Database	35616633
Citrus bergamia	LOTUS Database	35616633
Conocliniopsis prasiifolia	LOTUS Database	35616633
Eleutherococcus senticosus	LOTUS Database	35616633
Eremanthus erythropappus	LOTUS Database	35616633
Eremanthus incanus	LOTUS Database	35616633
Eupatorium rugosum	LOTUS Database	35616633
Gossypium hirsutum	LOTUS Database	35616633
Helichrysum mimetes	LOTUS Database	35616633
Helichrysum odoratissimum	LOTUS Database	35616633
Heracleum dissectum	LOTUS Database	35616633
Humulus lupulus	LOTUS Database	35616633
Juniperus virginiana	LOTUS Database	35616633
Lantana strigocamara	LOTUS Database	35616633
Laser trilobum	LOTUS Database	35616633
Lasiolaena morii	LOTUS Database	35616633
Lavandula stoechas	LOTUS Database	35616633
Lepechinia chamaedryoides	LOTUS Database	35616633
Libanotis buchtormensis	LOTUS Database	35616633
Libanotis transcaucasica	LOTUS Database	35616633
Lychnophora ericoides	LOTUS Database	35616633
Matricaria chamomilla	LOTUS Database	35616633
Merulius tremellosus	LOTUS Database	35616633
Microbiota decussata	LOTUS Database	35616633
Mutisia spinosa	LOTUS Database	35616633
Ocimum basilicum	LOTUS Database	35616633
Origanum majorana	LOTUS Database	35616633
Osyris quadripartita	LOTUS Database	35616633
Pelargonium endlicherianum	LOTUS Database	35616633
Pellia epiphylla	LOTUS Database	35616633
Peperomia galioides	LOTUS Database	35616633
Phyla dulcis	LOTUS Database	35616633
Picea jezoensis	LOTUS Database	35616633
Pinus koraiensis	LOTUS Database	35616633
Pinus pumila	LOTUS Database	35616633
Pinus sibirica	LOTUS Database	35616633
Piper fimbriulatum	LOTUS Database	35616633
Piper guineense	LOTUS Database	35616633
Populus alba	LOTUS Database	35616633
Populus balsamifera	LOTUS Database	35616633
Prangos uechtritzii	LOTUS Database	35616633
Pteronia incana	LOTUS Database	35616633
Rosa rugosa	LOTUS Database	35616633
Santalum spicatum	LOTUS Database	35616633
Santolina chamaecyparissus	LOTUS Database	35616633
Satureja cuneifolia	LOTUS Database	35616633
Sideritis tragoriganum	LOTUS Database	35616633
Spondias mombin	LOTUS Database	35616633
Teucrium salviastrum	LOTUS Database	35616633
Valeriana officinalis	LOTUS Database	35616633
Vitex negundo	LOTUS Database	35616633
Xylopia aromatica	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
Tertiary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

a sesquiterpenoid (CPD-13270 )

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	4.76	ALOGPS
logP	3.91	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-0.47	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	4	ChemAxon
Refractivity	72.19 m³·mol⁻¹	ChemAxon
Polarizability	28.31 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

10586

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for α-bisabolol (NP0313583)

MOL for NP0313583 (α-bisabolol)

3D MOL for NP0313583 (α-bisabolol)

3D SDF for NP0313583 (α-bisabolol)

3D-SDF for NP0313583 (α-bisabolol)

PDB for NP0313583 (α-bisabolol)

3D PDB for NP0313583 (α-bisabolol)

SMILES for NP0313583 (α-bisabolol)

INCHI for NP0313583 (α-bisabolol)

Structure for NP0313583 (α-bisabolol)

3D Structure for NP0313583 (α-bisabolol)