Np mrd loader

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

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Record Information
Version1.0
Created at2020-11-23 19:40:52 UTC
Updated at2021-08-12 19:52:11 UTC
NP-MRD IDNP0002804
Secondary Accession NumbersNone
Natural Product Identification
Common NameDihydro-sinapyl alcohol
Provided ByBMRBBMRB logo
Description Dihydro-sinapyl alcohol is found in Centaurea diffusa, Helianthus annuus, Jurinea leptoloba and Tinospora smilacina. It was first documented in 2008 (PMID: 17984079). Based on a literature review very few articles have been published on 4-(3-hydroxypropyl)-2,6-dimethoxyphenol (PMID: 18543150).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002804 (Dihydro-sinapyl alcohol)


     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
Download

3D MOL for NP0002804 (Dihydro-sinapyl alcohol)

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
Download

3D SDF for NP0002804 (Dihydro-sinapyl alcohol)


     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

$$$$
Download

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

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
Download

PDB for NP0002804 (Dihydro-sinapyl alcohol)

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
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3D PDB for NP0002804 (Dihydro-sinapyl alcohol)

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
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SMILES for NP0002804 (Dihydro-sinapyl alcohol)

COC1=CC(CCCO)=CC(OC)=C1O
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INCHI for NP0002804 (Dihydro-sinapyl alcohol)

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
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H16O4
Average Mass212.2450 Da
Monoisotopic Mass212.10486 Da
IUPAC Name4-(3-hydroxypropyl)-2,6-dimethoxyphenol
Traditional Name4-(3-hydroxypropyl)-2,6-dimethoxyphenol
CAS Registry NumberNot 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 KeyPHOPGVYKZWPIGA-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
Centaurea diffusaLOTUS Database
Helianthus annuusLOTUS Database
Jurinea leptolobaLOTUS Database
Tinospora smilacinaLOTUS Database
Chemical Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
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 FrameworkAromatic homomonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.17ALOGPS
logP1.32ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)9.69ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.92 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity57.14 m³·mol⁻¹ChemAxon
Polarizability22.83 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID461632
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
  2. Hu JM, Chen JJ, Yu H, Zhao YX, Zhou J: Five new compounds from Dendrobium longicornu. Planta Med. 2008 Apr;74(5):535-9. doi: 10.1055/s-2008-1074492. [PubMed:18543150 ]