NP-MRD: Showing NP-Card for Dihydro-sinapyl alcohol (NP0002804)

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Record Information

Version

2.0

Created at

2020-11-23 19:40:52 UTC

Updated at

2021-08-12 19:52:11 UTC

NP-MRD ID

NP0002804

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dihydro-sinapyl alcohol

Provided By

BMRB

Description

Dihydro-sinapyl alcohol is found in Centaurea diffusa, Helianthus annuus, Jurinea leptoloba and Tinospora smilacina. Based on a literature review very few articles have been published on 4-(3-hydroxypropyl)-2,6-dimethoxyphenol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


     RDKit          2D

 31 31  0  0  0  0  0  0  0  0999 V2000
    1.5046   -3.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692   -2.5298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400   -1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2462   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830    0.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768    0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8645    0.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3583    0.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816    1.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754    1.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8401    2.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    2.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0985   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303   -4.6202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789   -2.8909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400   -4.9813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -2.2580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409    1.9591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128   -1.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348    2.0951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5066   -0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0004   -0.7567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7286    2.2310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2230   -0.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476    2.9168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698    4.0029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    1.0152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8277    2.3731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277   -1.4400    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  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 14  3  1  0
  1 16  1  1
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  1
  6 21  1  0
  7 22  1  6
  7 23  1  0
  8 24  1  6
  8 25  1  0
  9 26  1  0
 10 27  1  0
 13 28  1  6
 13 29  1  0
 13 30  1  0
 15 31  1  0
M  END

NP0002804
     RDKit          3D

 31 31  0  0  0  0  0  0  0  0999 V2000
   -1.2546   -3.6593   -1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418   -2.4909   -1.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803   -1.3505   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073   -1.2719   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430   -0.0986    0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223   -0.0569    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120    0.4471   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194    0.4963    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486    1.3695    1.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    0.9872    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598    0.9160    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7838    2.0161    0.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050    3.1839    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965   -0.2547   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6804   -0.2738   -1.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292   -4.2616   -2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -3.4114   -1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325   -4.2833   -0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556   -2.1186   -0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396   -1.1050    1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.5960    1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492    1.4497   -0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3270   -0.2925   -0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014   -0.5353    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5280    0.8135   -0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7383    1.7761    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852    1.8674    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634    3.9853    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665    3.0887    1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218    3.5134    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273   -1.0423   -1.5280 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  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 14  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  1  0
 15 31  1  0
M  END


     RDKit          2D

 31 31  0  0  0  0  0  0  0  0999 V2000
    1.5046   -3.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692   -2.5298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400   -1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2462   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830    0.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768    0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8645    0.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3583    0.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816    1.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754    1.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8401    2.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    2.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0985   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303   -4.6202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789   -2.8909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400   -4.9813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -2.2580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409    1.9591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128   -1.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348    2.0951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5066   -0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0004   -0.7567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7286    2.2310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2230   -0.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476    2.9168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698    4.0029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    1.0152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8277    2.3731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277   -1.4400    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  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 14  3  1  0
  1 16  1  1
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  1
  6 21  1  0
  7 22  1  6
  7 23  1  0
  8 24  1  6
  8 25  1  0
  9 26  1  0
 10 27  1  0
 13 28  1  6
 13 29  1  0
 13 30  1  0
 15 31  1  0
M  END
> <DATABASE_ID>
NP0002804

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H16O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h6-7,12-13H,3-5H2,1-2H3

> <INCHI_KEY>
PHOPGVYKZWPIGA-UHFFFAOYSA-N

> <FORMULA>
C11H16O4

> <MOLECULAR_WEIGHT>
212.245

> <EXACT_MASS>
212.104858995

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.826876156101196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3-hydroxypropyl)-2,6-dimethoxyphenol

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
1.3202180656666669

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.963382059380859

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.692892277377682

> <JCHEM_PKA_STRONGEST_BASIC>
-2.377416805950089

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
57.1372

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(3-hydroxypropyl)-2,6-dimethoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

NP0002804
     RDKit          3D

 31 31  0  0  0  0  0  0  0  0999 V2000
   -1.2546   -3.6593   -1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418   -2.4909   -1.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803   -1.3505   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073   -1.2719   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430   -0.0986    0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223   -0.0569    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120    0.4471   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194    0.4963    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486    1.3695    1.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    0.9872    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598    0.9160    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7838    2.0161    0.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050    3.1839    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965   -0.2547   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6804   -0.2738   -1.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292   -4.2616   -2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -3.4114   -1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325   -4.2833   -0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556   -2.1186   -0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396   -1.1050    1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.5960    1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492    1.4497   -0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3270   -0.2925   -0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014   -0.5353    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5280    0.8135   -0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7383    1.7761    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852    1.8674    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634    3.9853    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665    3.0887    1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218    3.5134    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273   -1.0423   -1.5280 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  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 14  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  1  0
 15 31  1  0
M  END

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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.667   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  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11    3   15                                                  
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    NP0002804
HETATM    1  C1  UNL     1      -1.255  -3.659  -1.446  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.042  -2.491  -1.297  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.580  -1.351  -0.690  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.307  -1.272  -0.182  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.143  -0.099   0.434  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.522  -0.057   0.967  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.412   0.447  -0.168  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.819   0.496   0.355  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.849   1.369   1.444  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.683   0.987   0.537  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.960   0.916   0.031  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.784   2.016   0.141  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.305   3.184   0.765  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.396  -0.255  -0.579  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.680  -0.274  -1.068  1.00  0.00           O  
HETATM   16  H1  UNL     1      -1.729  -4.262  -2.252  1.00  0.00           H  
HETATM   17  H2  UNL     1      -0.206  -3.411  -1.753  1.00  0.00           H  
HETATM   18  H3  UNL     1      -1.232  -4.283  -0.543  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.356  -2.119  -0.256  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.840  -1.105   1.185  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.539   0.596   1.840  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.049   1.450  -0.490  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.327  -0.293  -0.993  1.00  0.00           H  
HETATM   24  H9  UNL     1       4.101  -0.535   0.653  1.00  0.00           H  
HETATM   25  H10 UNL     1       4.528   0.814  -0.437  1.00  0.00           H  
HETATM   26  H11 UNL     1       4.738   1.776   1.478  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.285   1.867   1.022  1.00  0.00           H  
HETATM   28  H13 UNL     1      -3.063   3.985   0.544  1.00  0.00           H  
HETATM   29  H14 UNL     1      -2.266   3.089   1.879  1.00  0.00           H  
HETATM   30  H15 UNL     1      -1.322   3.513   0.407  1.00  0.00           H  
HETATM   31  H16 UNL     1      -4.127  -1.042  -1.528  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5   19
CONECT    5    6   10   10
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   26
CONECT   10   11   27
CONECT   11   12   14   14
CONECT   12   13
CONECT   13   28   29   30
CONECT   14   15
CONECT   15   31
END

NP0002804
     RDKit          3D

31 31  0  0  0  0  0  0  0  0999 V2000
   -1.2546   -3.6593   -1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418   -2.4909   -1.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803   -1.3505   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073   -1.2719   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430   -0.0986    0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223   -0.0569    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120    0.4471   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194    0.4963    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486    1.3695    1.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    0.9872    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598    0.9160    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7838    2.0161    0.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050    3.1839    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965   -0.2547   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6804   -0.2738   -1.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292   -4.2616   -2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -3.4114   -1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325   -4.2833   -0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556   -2.1186   -0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396   -1.1050    1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.5960    1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492    1.4497   -0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3270   -0.2925   -0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014   -0.5353    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5280    0.8135   -0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7383    1.7761    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852    1.8674    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634    3.9853    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665    3.0887    1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218    3.5134    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273   -1.0423   -1.5280 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  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 14  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  1  0
 15 31  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₁H₁₆O₄

Average Mass

212.2450 Da

Monoisotopic Mass

212.10486 Da

IUPAC Name

4-(3-hydroxypropyl)-2,6-dimethoxyphenol

Traditional Name

4-(3-hydroxypropyl)-2,6-dimethoxyphenol

CAS Registry Number

Not Available

SMILES

COC1=CC(CCCO)=CC(OC)=C1O

InChI Identifier

InChI=1S/C11H16O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h6-7,12-13H,3-5H2,1-2H3

InChI Key

PHOPGVYKZWPIGA-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Centaurea diffusa	LOTUS Database	35616633
Helianthus annuus	LOTUS Database	35616633
Jurinea leptoloba	LOTUS Database	35616633
Tinospora smilacina	LOTUS Database	35616633

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Dimethoxybenzene
M-dimethoxybenzene
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Alcohol
Organooxygen compound
Primary alcohol
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:86609 )
methoxybenzene (CHEBI:86609 )

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	1.17	ALOGPS
logP	1.32	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	9.69	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	57.14 m³·mol⁻¹	ChemAxon
Polarizability	22.83 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	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

461632

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Dihydro-sinapyl alcohol (NP0002804)

MOL for NP0002804 (Dihydro-sinapyl alcohol)

3D MOL for NP0002804 (Dihydro-sinapyl alcohol)

3D SDF for NP0002804 (Dihydro-sinapyl alcohol)

3D-SDF for NP0002804 (Dihydro-sinapyl alcohol)

PDB for NP0002804 (Dihydro-sinapyl alcohol)

3D PDB for NP0002804 (Dihydro-sinapyl alcohol)

SMILES for NP0002804 (Dihydro-sinapyl alcohol)

INCHI for NP0002804 (Dihydro-sinapyl alcohol)

Structure for NP0002804 (Dihydro-sinapyl alcohol)

3D Structure for NP0002804 (Dihydro-sinapyl alcohol)