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Showing NP-Card for Dihydroconiferyl alcohol (NP0002803)

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Record Information
Version2.0
Created at2020-11-23 19:40:50 UTC
Updated at2021-08-19 23:59:24 UTC
NP-MRD IDNP0002803
Secondary Accession NumbersNone
Natural Product Identification
Common NameDihydroconiferyl alcohol
Provided ByBMRBBMRB logo
DescriptionDihydroconiferyl alcohol, also known as 3-(4-guaiacyl)propanol or 4-(3-hydroxypropyl)guaiacol, belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Dihydroconiferyl alcohol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Dihydroconiferyl alcohol is found in Abies spectabilis, Aconitum baicalense, Ailanthus altissima, Bongardia chrysogonum, Broussonetia papyrifera, Bulbophyllum protractum, Euterpe oleracea, Larix kaempferi, Licaria chrysophylla, Picea glauca, Picea jezoensis, Pinus contorta, Pinus densiflora, Taxus baccata, Taxus mairei and Tsuga chinensis. Dihydroconiferyl alcohol was first documented in 2011 (PMID: 21664814). Based on a literature review very few articles have been published on Dihydroconiferyl alcohol (PMID: 23944031).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002803 (Dihydroconiferyl alcohol)


     RDKit          2D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.1169   -2.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742   -1.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656   -0.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997   -0.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405    0.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3064   -0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7722   -0.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    2.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228    1.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887    1.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5455   -3.0298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883   -2.1153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597   -4.0012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425   -1.7806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930    1.9058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0564   -1.0258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588    1.5875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222   -1.3442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9880   -1.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6247    1.2692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2294   -1.9436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602    3.2972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715    3.9338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4973    0.6029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12  3  1  0
  1 14  1  1
  1 15  1  0
  1 16  1  0
  4 17  1  0
  6 18  1  1
  6 19  1  0
  7 20  1  1
  7 21  1  0
  8 22  1  1
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
M  END
Download

3D MOL for NP0002803 (Dihydroconiferyl alcohol)

NP0002803
     RDKit          3D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -3.2386   -1.6834    0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461   -0.3139    0.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300    0.4068    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080   -0.2215   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593    0.4091   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469   -0.3308   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020   -0.2916    0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4824   -1.0728    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667   -1.1107    1.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776    1.7522   -0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298    2.4141   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797    1.7504   -0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014    2.3960   -0.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6902   -2.2655   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582   -1.8278    1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2752   -2.1138    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116   -1.2863    0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703   -1.3783   -0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326    0.1004   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5969   -0.7473    1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224    0.7732    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905   -2.0801    0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465   -0.5392   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8711   -1.8696    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9916    2.2695   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1925    3.4762   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5956    3.3845   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
M  END
Download

3D SDF for NP0002803 (Dihydroconiferyl alcohol)


     RDKit          2D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.1169   -2.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742   -1.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656   -0.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997   -0.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405    0.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3064   -0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7722   -0.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    2.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228    1.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887    1.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5455   -3.0298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883   -2.1153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597   -4.0012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425   -1.7806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930    1.9058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0564   -1.0258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588    1.5875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222   -1.3442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9880   -1.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6247    1.2692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2294   -1.9436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602    3.2972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715    3.9338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4973    0.6029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12  3  1  0
  1 14  1  1
  1 15  1  0
  1 16  1  0
  4 17  1  0
  6 18  1  1
  6 19  1  0
  7 20  1  1
  7 21  1  0
  8 22  1  1
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
M  END
> <DATABASE_ID>
NP0002803

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(CCCO)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-5,7,11-12H,2-3,6H2,1H3

> <INCHI_KEY>
MWOMNLDJNQWJMK-UHFFFAOYSA-N

> <FORMULA>
C10H14O3

> <MOLECULAR_WEIGHT>
182.2164

> <EXACT_MASS>
182.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.83748758400574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3-hydroxypropyl)-2-methoxyphenol

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.4778893313333332

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.96338457216963

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.278286203919018

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3774159967318234

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
50.67400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydroconiferyl alcohol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0002803 (Dihydroconiferyl alcohol)

NP0002803
     RDKit          3D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -3.2386   -1.6834    0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461   -0.3139    0.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300    0.4068    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080   -0.2215   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593    0.4091   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469   -0.3308   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020   -0.2916    0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4824   -1.0728    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667   -1.1107    1.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776    1.7522   -0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298    2.4141   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797    1.7504   -0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014    2.3960   -0.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6902   -2.2655   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582   -1.8278    1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2752   -2.1138    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116   -1.2863    0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703   -1.3783   -0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326    0.1004   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5969   -0.7473    1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224    0.7732    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905   -2.0801    0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465   -0.5392   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8711   -1.8696    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9916    2.2695   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1925    3.4762   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5956    3.3845   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
M  END
Download

PDB for NP0002803 (Dihydroconiferyl alcohol)

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  O   UNK     0    8657.8988658.011   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8660.5698661.091   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8659.2358660.321   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8659.2358658.781   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8660.5688658.011   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8661.9028658.781   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8661.9028660.321   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8663.2368661.091   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8664.5698660.321   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8665.9028661.091   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8667.2358660.321   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8660.5688656.472   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8661.9018655.702   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2    3    7                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    1                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    8    2    6                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    5   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
Download

3D PDB for NP0002803 (Dihydroconiferyl alcohol)

COMPND    NP0002803
HETATM    1  C1  UNL     1      -3.239  -1.683   0.733  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.346  -0.314   0.434  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.230   0.407   0.042  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.008  -0.221  -0.055  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.159   0.409  -0.436  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.447  -0.331  -0.520  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.202  -0.292   0.803  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.482  -1.073   0.588  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.267  -1.111   1.735  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.078   1.752  -0.734  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.130   2.414  -0.648  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.280   1.750  -0.263  1.00  0.00           C  
HETATM   13  O3  UNL     1      -3.501   2.396  -0.170  1.00  0.00           O  
HETATM   14  H1  UNL     1      -2.690  -2.265  -0.024  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.758  -1.828   1.744  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.275  -2.114   0.753  1.00  0.00           H  
HETATM   17  H4  UNL     1      -0.912  -1.286   0.175  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.270  -1.378  -0.765  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.133   0.100  -1.280  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.597  -0.747   1.623  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.422   0.773   1.003  1.00  0.00           H  
HETATM   22  H9  UNL     1       3.191  -2.080   0.230  1.00  0.00           H  
HETATM   23  H10 UNL     1       4.047  -0.539  -0.210  1.00  0.00           H  
HETATM   24  H11 UNL     1       4.871  -1.870   1.768  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.992   2.269  -1.038  1.00  0.00           H  
HETATM   26  H13 UNL     1      -1.193   3.476  -0.884  1.00  0.00           H  
HETATM   27  H14 UNL     1      -3.596   3.384  -0.382  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5   17
CONECT    5    6   10   10
CONECT    6    7   18   19
CONECT    7    8   20   21
CONECT    8    9   22   23
CONECT    9   24
CONECT   10   11   25
CONECT   11   12   12   26
CONECT   12   13
CONECT   13   27
END
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SMILES for NP0002803 (Dihydroconiferyl alcohol)

COC1=CC(CCCO)=CC=C1O
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INCHI for NP0002803 (Dihydroconiferyl alcohol)

InChI=1S/C10H14O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-5,7,11-12H,2-3,6H2,1H3
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View in JSmol
Synonyms
ValueSource
3-(4-Guaiacyl)propanolChEBI
3-(4-Hydroxy-3-methoxyphenyl)-propan-1-olChEBI
Guaiacyl propanolChEBI
4-Hydroxy-3-methoxy-benzenepropanolKegg
4-Hydroxy-3-methoxybenzenepropanolHMDB
1-Guaiacyl-3-propanolHMDB
3-(3-Methoxy-4-hydroxyphenyl)-1-propanolHMDB
3-(3-Methoxy-4-hydroxyphenyl)propanolHMDB
3-(4-Hydroxy-3-methoxyphenyl)-1-propanolHMDB
3-(4-Hydroxy-3-methoxyphenyl)propanolHMDB
3-(p-Hydroxy-m-methoxyphenyl)-1-propanolHMDB
3-Guaiacyl-1-propanolHMDB
4-(3-Hydroxypropyl)-2-methoxyphenolHMDB
4-(3-Hydroxypropyl)guaiacolHMDB
4-(gamma-Hydroxypropyl)-2-methoxyphenolHMDB
4-(Γ-hydroxypropyl)-2-methoxyphenolHMDB
4-PropanolguaiacolHMDB
DHCAHMDB
Guaiacyl-3-propanolHMDB
Chemical FormulaC10H14O3
Average Mass182.2164 Da
Monoisotopic Mass182.09429 Da
IUPAC Name4-(3-hydroxypropyl)-2-methoxyphenol
Traditional Namedihydroconiferyl alcohol
CAS Registry NumberNot Available
SMILES
COC1=CC(CCCO)=CC=C1O
InChI Identifier
InChI=1S/C10H14O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-5,7,11-12H,2-3,6H2,1H3
InChI KeyMWOMNLDJNQWJMK-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500 MHz, DMSO, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, DMSO, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, DMSO, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Abies spectabilisLOTUS Database
Aconitum baicalenseLOTUS Database
Ailanthus altissimaLOTUS Database
Bongardia chrysogonumLOTUS Database
Broussonetia papyriferaLOTUS Database
Bulbophyllum protractumLOTUS Database
Euterpe oleraceaLOTUS Database
Lactuca sativaKNApSAcK Database
Larix kaempferiLOTUS Database
Licaria chrysophyllaLOTUS Database
Picea glaucaLOTUS Database
Picea jezoensisLOTUS Database
Pinus contortaLOTUS Database
Pinus densifloraLOTUS Database
Taxus baccataLOTUS Database
Taxus maireiLOTUS Database
Tsuga chinensisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point65.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point339.00 to 340.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility11030 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.983 (est)The Good Scents Company Information System
Predicted Properties
PropertyValueSource
logP1.25ALOGPS
logP1.48ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)10.28ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.69 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.67 m³·mol⁻¹ChemAxon
Polarizability19.84 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0303757
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020694
KNApSAcK IDC00002736
Chemspider ID15941
KEGG Compound IDC10448
BioCyc IDCPD-94
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16822
PDB IDNot Available
ChEBI ID4559
Good Scents IDrw1486411
References
General References
  1. Torr KM, van de Pas DJ, Cazeils E, Suckling ID: Mild hydrogenolysis of in-situ and isolated Pinus radiata lignins. Bioresour Technol. 2011 Aug;102(16):7608-11. doi: 10.1016/j.biortech.2011.05.040. Epub 2011 May 27. [PubMed:21664814 ]
  2. Wang XL, Chen MH, Wang F, Bu PB, Lin S, Zhu CG, Li YH, Jiang JD, Shi JG: [Chemical consitituents from root of Isatis indigotica]. Zhongguo Zhong Yao Za Zhi. 2013 Apr;38(8):1172-82. [PubMed:23944031 ]