NP-MRD: Showing NP-Card for Daphneresinol (NP0001739)

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Record Information

Version

2.0

Created at

2020-10-07 22:50:28 UTC

Updated at

2020-11-24 22:27:35 UTC

NP-MRD ID

NP0001739

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Daphneresinol

Description

Daphneresinol is found in Daphne feddei. Based on a literature review very few articles have been published on (2R)-2-[bis(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)butane-1,4-diol.

Structure

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


  Mrv1652310082000502D          

 27 28  0  0  1  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    0.7145   -0.4125    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   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
    0.0000   -1.6500    0.0000 C   0  0  1  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
   -1.4289   -1.6500    0.0000 O   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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   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
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   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
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 19 27  1  0  0  0  0
M  END

NP0001739
     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
    4.6186   -0.4346   -2.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    0.3076   -3.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    0.4922   -3.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905   -0.0591   -1.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6119    0.1130   -1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2052   -0.5258   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104    0.4999    0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199    0.5394    1.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688    1.4984    2.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070    2.4260    2.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684    3.3875    3.9287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956    2.3868    2.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2549    3.3340    2.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5343    3.3686    2.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258    1.4403    1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132   -1.0482   -0.1757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3801   -2.0650   -1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831   -3.1932   -1.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737   -1.5905    1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9472   -2.1472    1.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647   -3.2046    0.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229   -2.5293    1.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799   -2.9672    3.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630    0.8683   -2.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563    1.4369   -3.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    1.2586   -3.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932    1.8178   -4.9634 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296   -1.2917   -2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1558    0.2588   -2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196   -0.7460   -3.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -0.6677   -1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957   -1.3604    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382   -0.1414    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114    1.5461    3.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332    4.0458    4.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583    3.7630    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    2.3718    1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522    4.1088    2.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5015    1.4361    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286   -0.2279   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203   -2.3938   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995   -1.6410   -2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996   -3.7145   -1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399   -0.6983    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6605   -1.3009    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572   -2.4306    2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443   -4.0372    0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395   -2.0509    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4684   -3.4616    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472   -2.2335    3.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2824    1.0394   -1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073    2.0449   -3.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447    2.3720   -5.4911 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
  6 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 15  7  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  6
 17 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 27 53  1  0
M  END


  Mrv1652310082000502D          

 27 28  0  0  1  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    0.7145   -0.4125    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   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
    0.0000   -1.6500    0.0000 C   0  0  1  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
   -1.4289   -1.6500    0.0000 O   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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   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
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   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
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001739

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C([C@@H](CO)C(CO)CO)C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O7/c1-26-18-7-12(3-5-16(18)24)20(15(11-23)14(9-21)10-22)13-4-6-17(25)19(8-13)27-2/h3-8,14-15,20-25H,9-11H2,1-2H3/t15-/m0/s1

> <INCHI_KEY>
YGZVYTHCDLUFFA-HNNXBMFYSA-N

> <FORMULA>
C20H26O7

> <MOLECULAR_WEIGHT>
378.421

> <EXACT_MASS>
378.167853177

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
39.22819393878453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[bis(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)butane-1,4-diol

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
0.7801896243333329

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.364740497106878

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.757217815401335

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6135396853467965

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
101.0645

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[bis(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)butane-1,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

NP0001739
     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
    4.6186   -0.4346   -2.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    0.3076   -3.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    0.4922   -3.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905   -0.0591   -1.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6119    0.1130   -1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2052   -0.5258   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104    0.4999    0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199    0.5394    1.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688    1.4984    2.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070    2.4260    2.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684    3.3875    3.9287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956    2.3868    2.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2549    3.3340    2.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5343    3.3686    2.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258    1.4403    1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132   -1.0482   -0.1757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3801   -2.0650   -1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831   -3.1932   -1.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737   -1.5905    1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9472   -2.1472    1.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647   -3.2046    0.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229   -2.5293    1.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799   -2.9672    3.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630    0.8683   -2.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563    1.4369   -3.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    1.2586   -3.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932    1.8178   -4.9634 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296   -1.2917   -2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1558    0.2588   -2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196   -0.7460   -3.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -0.6677   -1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957   -1.3604    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382   -0.1414    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114    1.5461    3.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332    4.0458    4.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583    3.7630    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    2.3718    1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522    4.1088    2.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5015    1.4361    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286   -0.2279   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203   -2.3938   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995   -1.6410   -2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996   -3.7145   -1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399   -0.6983    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6605   -1.3009    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572   -2.4306    2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443   -4.0372    0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395   -2.0509    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4684   -3.4616    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472   -2.2335    3.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2824    1.0394   -1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073    2.0449   -3.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447    2.3720   -5.4911 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
  6 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 15  7  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  6
 17 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 27 53  1  0
M  END

HEADER    PROTEIN                                 08-OCT-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-20         0                                  
HETATM    1  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001  -0.770   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667  -6.160   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    5   11   19                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17                                                            
CONECT   19   10   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   19                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    NP0001739
HETATM    1  C1  UNL     1       4.619  -0.435  -2.876  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.625   0.308  -3.505  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.334   0.492  -3.044  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.891  -0.059  -1.874  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.612   0.113  -1.399  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.205  -0.526  -0.104  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.410   0.500   0.939  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.620   0.539   1.595  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.869   1.498   2.586  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.907   2.426   2.929  1.00  0.00           C  
HETATM   11  O2  UNL     1       1.168   3.387   3.929  1.00  0.00           O  
HETATM   12  C10 UNL     1      -0.296   2.387   2.277  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.255   3.334   2.638  1.00  0.00           O  
HETATM   14  C11 UNL     1      -2.534   3.369   2.013  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.526   1.440   1.306  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.213  -1.048  -0.176  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.380  -2.065  -1.271  1.00  0.00           C  
HETATM   18  O4  UNL     1      -0.583  -3.193  -1.133  1.00  0.00           O  
HETATM   19  C15 UNL     1      -1.574  -1.590   1.180  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.947  -2.147   1.315  1.00  0.00           C  
HETATM   21  O5  UNL     1      -3.265  -3.205   0.514  1.00  0.00           O  
HETATM   22  C17 UNL     1      -0.523  -2.529   1.753  1.00  0.00           C  
HETATM   23  O6  UNL     1      -0.980  -2.967   3.023  1.00  0.00           O  
HETATM   24  C18 UNL     1      -0.263   0.868  -2.123  1.00  0.00           C  
HETATM   25  C19 UNL     1       0.156   1.437  -3.307  1.00  0.00           C  
HETATM   26  C20 UNL     1       1.431   1.259  -3.769  1.00  0.00           C  
HETATM   27  O7  UNL     1       1.893   1.818  -4.963  1.00  0.00           O  
HETATM   28  H1  UNL     1       4.230  -1.292  -2.327  1.00  0.00           H  
HETATM   29  H2  UNL     1       5.156   0.259  -2.169  1.00  0.00           H  
HETATM   30  H3  UNL     1       5.420  -0.746  -3.602  1.00  0.00           H  
HETATM   31  H4  UNL     1       2.603  -0.668  -1.292  1.00  0.00           H  
HETATM   32  H5  UNL     1       0.896  -1.360   0.121  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.438  -0.141   1.401  1.00  0.00           H  
HETATM   34  H7  UNL     1       2.811   1.546   3.112  1.00  0.00           H  
HETATM   35  H8  UNL     1       0.433   4.046   4.145  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.458   3.763   0.967  1.00  0.00           H  
HETATM   37  H10 UNL     1      -3.004   2.372   1.967  1.00  0.00           H  
HETATM   38  H11 UNL     1      -3.152   4.109   2.560  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.501   1.436   0.800  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.929  -0.228  -0.379  1.00  0.00           H  
HETATM   41  H14 UNL     1      -2.420  -2.394  -1.399  1.00  0.00           H  
HETATM   42  H15 UNL     1      -1.100  -1.641  -2.271  1.00  0.00           H  
HETATM   43  H16 UNL     1      -0.700  -3.715  -1.967  1.00  0.00           H  
HETATM   44  H17 UNL     1      -1.540  -0.698   1.880  1.00  0.00           H  
HETATM   45  H18 UNL     1      -3.660  -1.301   1.193  1.00  0.00           H  
HETATM   46  H19 UNL     1      -3.057  -2.431   2.405  1.00  0.00           H  
HETATM   47  H20 UNL     1      -2.944  -4.037   0.940  1.00  0.00           H  
HETATM   48  H21 UNL     1       0.439  -2.051   1.961  1.00  0.00           H  
HETATM   49  H22 UNL     1      -0.468  -3.462   1.157  1.00  0.00           H  
HETATM   50  H23 UNL     1      -1.347  -2.234   3.547  1.00  0.00           H  
HETATM   51  H24 UNL     1      -1.282   1.039  -1.797  1.00  0.00           H  
HETATM   52  H25 UNL     1      -0.507   2.045  -3.914  1.00  0.00           H  
HETATM   53  H26 UNL     1       1.245   2.372  -5.491  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5   31
CONECT    5    6   24   24
CONECT    6    7   16   32
CONECT    7    8    8   15
CONECT    8    9   33
CONECT    9   10   10   34
CONECT   10   11   12
CONECT   11   35
CONECT   12   13   15   15
CONECT   13   14
CONECT   14   36   37   38
CONECT   15   39
CONECT   16   17   19   40
CONECT   17   18   41   42
CONECT   18   43
CONECT   19   20   22   44
CONECT   20   21   45   46
CONECT   21   47
CONECT   22   23   48   49
CONECT   23   50
CONECT   24   25   51
CONECT   25   26   26   52
CONECT   26   27
CONECT   27   53
END

NP0001739
     RDKit          3D

53 54  0  0  0  0  0  0  0  0999 V2000
    4.6186   -0.4346   -2.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    0.3076   -3.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    0.4922   -3.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905   -0.0591   -1.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6119    0.1130   -1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2052   -0.5258   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104    0.4999    0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199    0.5394    1.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688    1.4984    2.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070    2.4260    2.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684    3.3875    3.9287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956    2.3868    2.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2549    3.3340    2.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5343    3.3686    2.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258    1.4403    1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132   -1.0482   -0.1757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3801   -2.0650   -1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831   -3.1932   -1.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737   -1.5905    1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9472   -2.1472    1.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647   -3.2046    0.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229   -2.5293    1.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799   -2.9672    3.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630    0.8683   -2.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563    1.4369   -3.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    1.2586   -3.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932    1.8178   -4.9634 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296   -1.2917   -2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1558    0.2588   -2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196   -0.7460   -3.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -0.6677   -1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957   -1.3604    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382   -0.1414    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114    1.5461    3.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332    4.0458    4.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583    3.7630    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    2.3718    1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522    4.1088    2.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5015    1.4361    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286   -0.2279   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203   -2.3938   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995   -1.6410   -2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996   -3.7145   -1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399   -0.6983    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6605   -1.3009    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572   -2.4306    2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443   -4.0372    0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395   -2.0509    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4684   -3.4616    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472   -2.2335    3.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2824    1.0394   -1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073    2.0449   -3.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447    2.3720   -5.4911 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  2  0
  8  9  1  0
  9 10  2  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₇

Average Mass

378.4210 Da

Monoisotopic Mass

378.16785 Da

IUPAC Name

(2R)-2-[bis(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)butane-1,4-diol

Traditional Name

(2R)-2-[bis(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)butane-1,4-diol

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C([C@@H](CO)C(CO)CO)C1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C20H26O7/c1-26-18-7-12(3-5-16(18)24)20(15(11-23)14(9-21)10-22)13-4-6-17(25)19(8-13)27-2/h3-8,14-15,20-25H,9-11H2,1-2H3/t15-/m0/s1

InChI Key

YGZVYTHCDLUFFA-HNNXBMFYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600Mz MHz, Methanol(Solvent-Peak), experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600Mz, Methanol(Solvent-Peak), simulated)	rgf8b@missouri.edu	Not Available	Not Available	2020-10-07	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Daphne feddei	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	1.39	ALOGPS
logP	0.78	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.76	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	119.61 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	101.06 m³·mol⁻¹	ChemAxon
Polarizability	39.23 Å³	ChemAxon
Number of Rings	2	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

24637082

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45481969

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Daphneresinol (NP0001739)

MOL for NP0001739 (Daphneresinol)

3D MOL for NP0001739 (Daphneresinol)

3D SDF for NP0001739 (Daphneresinol)

3D-SDF for NP0001739 (Daphneresinol)

PDB for NP0001739 (Daphneresinol)

3D PDB for NP0001739 (Daphneresinol)

SMILES for NP0001739 (Daphneresinol)

INCHI for NP0001739 (Daphneresinol)

Structure for NP0001739 (Daphneresinol)

3D Structure for NP0001739 (Daphneresinol)