NP-MRD: Showing NP-Card for neglignan D (NP0043446)

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Record Information

Version

2.0

Created at

2021-06-21 00:51:03 UTC

Updated at

2021-06-30 00:19:07 UTC

NP-MRD ID

NP0043446

Secondary Accession Numbers

None

Natural Product Identification

Common Name

neglignan D

Provided By

JEOL Database JEOL Logo

Description

6,6'-Dihydroxy-4,5,4',5'-tetramethoxybiphenyl-2,2'-di(1-methylacetaldehyde) belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. neglignan D is found in Schisandra neglecta. neglignan D was first documented in 2013 (Gao, X. -M., et al.). Based on a literature review very few articles have been published on 6,6'-Dihydroxy-4,5,4',5'-tetramethoxybiphenyl-2,2'-di(1-methylacetaldehyde).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102513D          

 56 57  0  0  0  0            999 V2000
   -4.0396    4.1285   -1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711    3.6021    0.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421    2.5139    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    2.1444   -1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372    0.9784   -1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136    0.6678   -2.4272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4258    0.3362   -3.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704   -0.3427   -4.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146    0.6601   -3.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283    0.1610    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983   -1.0620    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8523   -2.3484   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328   -2.5549   -0.3885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7270   -2.3605   -1.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1206   -1.8465   -2.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796   -2.6555   -2.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088   -3.4822   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3725   -3.3748    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2336   -4.4392    0.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412   -5.6684   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160   -2.1073    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469   -1.8283    0.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964   -2.7207    1.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0878   -0.9740    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710    0.2641    0.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254    0.5603    1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611   -0.2228    2.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998    1.7312    1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2100    1.9526    2.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286    3.3148    2.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8348    4.8461   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4677    3.3458   -1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1793   -0.1690   -2.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936    1.5367   -2.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338   -0.6479   -5.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0088   -6.1139    0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2247   -3.0966    2.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650   -3.5424    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2934    0.2554    2.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1439    3.8063    2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2455    3.3204    3.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 28  2  0  0  0  0
 10 26  2  0  0  0  0
 26 28  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  3  4  1  0  0  0  0
 13 14  1  0  0  0  0
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  4  5  2  0  0  0  0
 14 16  2  0  0  0  0
 21 18  1  0  0  0  0
  5 10  1  0  0  0  0
 12 17  1  0  0  0  0
 26 27  1  0  0  0  0
 24 25  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  5  6  1  0  0  0  0
 21 22  1  0  0  0  0
 24 11  1  0  0  0  0
 28 29  1  0  0  0  0
  6  7  1  0  0  0  0
 29 30  1  0  0  0  0
 11 10  1  0  0  0  0
  3  2  1  0  0  0  0
  7  8  1  0  0  0  0
  2  1  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
  7  9  2  0  0  0  0
 19 20  1  0  0  0  0
 17 45  1  0  0  0  0
  4 34  1  0  0  0  0
 27 53  1  0  0  0  0
  6 35  1  0  0  0  0
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M  END

     RDKit          3D

 56 57  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212102513D          

 56 57  0  0  0  0            999 V2000
   -4.0396    4.1285   -1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711    3.6021    0.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421    2.5139    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6710    0.2641    0.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8348    4.8461   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4677    3.3458   -1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    2.7512   -1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793   -0.1690   -2.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936    1.5367   -2.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338   -0.6479   -5.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344   -1.2339   -4.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9215   -1.8831    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320   -3.5698   -0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400   -0.8656   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8486   -2.5507   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892   -1.7477   -3.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4670   -4.4516   -0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088   -6.1139    0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859   -6.3600   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3247   -5.5411   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247   -3.0966    2.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650   -3.5424    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6961   -2.1618    1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196    0.0777    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2934    0.2554    2.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369    3.8670    2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1439    3.8063    2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2455    3.3204    3.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 28  2  0  0  0  0
 10 26  2  0  0  0  0
 26 28  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  3  4  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4  5  2  0  0  0  0
 14 16  2  0  0  0  0
 21 18  1  0  0  0  0
  5 10  1  0  0  0  0
 12 17  1  0  0  0  0
 26 27  1  0  0  0  0
 24 25  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  5  6  1  0  0  0  0
 21 22  1  0  0  0  0
 24 11  1  0  0  0  0
 28 29  1  0  0  0  0
  6  7  1  0  0  0  0
 29 30  1  0  0  0  0
 11 10  1  0  0  0  0
  3  2  1  0  0  0  0
  7  8  1  0  0  0  0
  2  1  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
  7  9  2  0  0  0  0
 19 20  1  0  0  0  0
 17 45  1  0  0  0  0
  4 34  1  0  0  0  0
 27 53  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 25 52  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043446

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C([H])C(=C1C1=C(O[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C1C([H])([H])C(=O)C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O8/c1-11(23)7-13-9-15(27-3)21(29-5)19(25)17(13)18-14(8-12(2)24)10-16(28-4)22(30-6)20(18)26/h9-10,25-26H,7-8H2,1-6H3

> <INCHI_KEY>
UJBPQMDXFRCLOJ-UHFFFAOYSA-N

> <FORMULA>
C22H26O8

> <MOLECULAR_WEIGHT>
418.442

> <EXACT_MASS>
418.162767797

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
43.58000451319164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2',6-dihydroxy-3',4,4',5-tetramethoxy-6'-(2-oxopropyl)-[1,1'-biphenyl]-2-yl]propan-2-one

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
2.3174030959999996

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.98045541402482

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.137263058683093

> <JCHEM_PKA_STRONGEST_BASIC>
-4.605699906201718

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000002

> <JCHEM_REFRACTIVITY>
110.72619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[2',6-dihydroxy-3',4,4',5-tetramethoxy-6'-(2-oxopropyl)-[1,1'-biphenyl]-2-yl]propan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 57  0  0  0  0  0  0  0  0999 V2000
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    2.2336   -4.4392    0.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9160   -2.1073    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469   -1.8283    0.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964   -2.7207    1.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0878   -0.9740    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710    0.2641    0.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254    0.5603    1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611   -0.2228    2.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998    1.7312    1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2100    1.9526    2.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286    3.3148    2.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8348    4.8461   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0936    1.5367   -2.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338   -0.6479   -5.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344   -1.2339   -4.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778    0.3523   -5.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9215   -1.8831    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320   -3.5698   -0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400   -0.8656   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8486   -2.5507   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892   -1.7477   -3.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4670   -4.4516   -0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088   -6.1139    0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859   -6.3600   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3247   -5.5411   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247   -3.0966    2.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650   -3.5424    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6961   -2.1618    1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196    0.0777    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2934    0.2554    2.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369    3.8670    2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1439    3.8063    2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2455    3.3204    3.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 28  2  0
 10 26  2  0
 26 28  1  0
 11 12  2  0
 12 13  1  0
  3  4  1  0
 13 14  1  0
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  4  5  2  0
 14 16  2  0
 21 18  1  0
  5 10  1  0
 12 17  1  0
 26 27  1  0
 24 25  1  0
 17 18  2  0
 18 19  1  0
  5  6  1  0
 21 22  1  0
 24 11  1  0
 28 29  1  0
  6  7  1  0
 29 30  1  0
 11 10  1  0
  3  2  1  0
  7  8  1  0
  2  1  1  0
 21 24  2  0
 22 23  1  0
  7  9  2  0
 19 20  1  0
 17 45  1  0
  4 34  1  0
 27 53  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 25 52  1  0
 30 54  1  0
 30 55  1  0
 30 56  1  0
  1 31  1  0
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  1 33  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.040   4.128  -1.099  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.571   3.602   0.138  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.742   2.514   0.076  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.037   2.144  -1.075  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.237   0.978  -1.128  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.514   0.668  -2.427  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.426   0.336  -3.600  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -0.343  -4.776  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.615   0.660  -3.646  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.128   0.161   0.019  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.298  -1.062   0.043  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.852  -2.348  -0.139  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.333  -2.555  -0.389  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.727  -2.361  -1.841  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.121  -1.847  -2.092  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.980  -2.656  -2.776  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.009  -3.482  -0.137  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.373  -3.375   0.069  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.234  -4.439   0.037  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.741  -5.668  -0.482  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.916  -2.107   0.308  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.247  -1.828   0.529  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.896  -2.721   1.433  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.088  -0.974   0.260  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.671   0.264   0.423  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.825   0.560   1.175  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.761  -0.223   2.308  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.600   1.731   1.226  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.210   1.953   2.441  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.229   3.315   2.861  0.00  0.00           C+0
HETATM   31  H   UNK     0      -4.835   4.846  -0.874  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.242   4.670  -1.617  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.468   3.346  -1.734  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.100   2.751  -1.976  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.179  -0.169  -2.307  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.094   1.537  -2.709  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.534  -0.648  -5.497  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.234  -1.234  -4.441  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.078   0.352  -5.257  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.922  -1.883   0.244  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.632  -3.570  -0.100  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.240  -0.866  -1.625  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.849  -2.551  -1.682  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.289  -1.748  -3.168  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.467  -4.452  -0.311  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.009  -6.114   0.199  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.586  -6.360  -0.558  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.325  -5.541  -1.486  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.225  -3.097   2.212  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.365  -3.542   0.883  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.696  -2.162   1.929  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.620   0.078   0.562  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.293   0.255   2.973  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.337   3.867   2.544  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.144   3.806   2.519  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.245   3.320   3.956  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3    1                                                       
CONECT    3   28    4    2                                                  
CONECT    4    3    5   34                                                  
CONECT    5    4   10    6                                                  
CONECT    6    5    7   35   36                                             
CONECT    7    6    8    9                                                  
CONECT    8    7   37   38   39                                             
CONECT    9    7                                                            
CONECT   10   26    5   11                                                  
CONECT   11   12   24   10                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   40   41                                             
CONECT   14   13   15   16                                                  
CONECT   15   14   42   43   44                                             
CONECT   16   14                                                            
CONECT   17   12   18   45                                                  
CONECT   18   21   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   46   47   48                                             
CONECT   21   18   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   49   50   51                                             
CONECT   24   25   11   21                                                  
CONECT   25   24   52                                                       
CONECT   26   10   28   27                                                  
CONECT   27   26   53                                                       
CONECT   28    3   26   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   54   55   56                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    4                                                            
CONECT   35    6                                                            
CONECT   36    6                                                            
CONECT   37    8                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40   13                                                            
CONECT   41   13                                                            
CONECT   42   15                                                            
CONECT   43   15                                                            
CONECT   44   15                                                            
CONECT   45   17                                                            
CONECT   46   20                                                            
CONECT   47   20                                                            
CONECT   48   20                                                            
CONECT   49   23                                                            
CONECT   50   23                                                            
CONECT   51   23                                                            
CONECT   52   25                                                            
CONECT   53   27                                                            
CONECT   54   30                                                            
CONECT   55   30                                                            
CONECT   56   30                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  114    0
END

RDKit          3D

56 57  0  0  0  0  0  0  0  0999 V2000
   -4.0396    4.1285   -1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711    3.6021    0.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421    2.5139    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    2.1444   -1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372    0.9784   -1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136    0.6678   -2.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258    0.3362   -3.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704   -0.3427   -4.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146    0.6601   -3.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283    0.1610    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983   -1.0620    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8523   -2.3484   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328   -2.5549   -0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270   -2.3605   -1.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1206   -1.8465   -2.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3725   -3.3748    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2336   -4.4392    0.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412   -5.6684   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160   -2.1073    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469   -1.8283    0.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964   -2.7207    1.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0878   -0.9740    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710    0.2641    0.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254    0.5603    1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611   -0.2228    2.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998    1.7312    1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2100    1.9526    2.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286    3.3148    2.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8348    4.8461   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2421    4.6697   -1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4677    3.3458   -1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    2.7512   -1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793   -0.1690   -2.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936    1.5367   -2.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338   -0.6479   -5.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344   -1.2339   -4.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778    0.3523   -5.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9215   -1.8831    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320   -3.5698   -0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400   -0.8656   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8486   -2.5507   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892   -1.7477   -3.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4670   -4.4516   -0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088   -6.1139    0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859   -6.3600   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3247   -5.5411   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247   -3.0966    2.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650   -3.5424    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6961   -2.1618    1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196    0.0777    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2934    0.2554    2.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369    3.8670    2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1439    3.8063    2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2455    3.3204    3.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 28  2  0
 10 26  2  0
 26 28  1  0
 11 12  2  0
 12 13  1  0
  3  4  1  0
 13 14  1  0
 14 15  1  0
  4  5  2  0
 14 16  2  0
 21 18  1  0
  5 10  1  0
 12 17  1  0
 26 27  1  0
 24 25  1  0
 17 18  2  0
 18 19  1  0
  5  6  1  0
 21 22  1  0
 24 11  1  0
 28 29  1  0
  6  7  1  0
 29 30  1  0
 11 10  1  0
  3  2  1  0
  7  8  1  0
  2  1  1  0
 21 24  2  0
 22 23  1  0
  7  9  2  0
 19 20  1  0
 17 45  1  0
  4 34  1  0
 27 53  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 25 52  1  0
 30 54  1  0
 30 55  1  0
 30 56  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₆O₈

Average Mass

418.4420 Da

Monoisotopic Mass

418.16277 Da

IUPAC Name

1-[2',6-dihydroxy-3',4,4',5-tetramethoxy-6'-(2-oxopropyl)-[1,1'-biphenyl]-2-yl]propan-2-one

Traditional Name

1-[2',6-dihydroxy-3',4,4',5-tetramethoxy-6'-(2-oxopropyl)-[1,1'-biphenyl]-2-yl]propan-2-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C([H])C(=C1C1=C(O[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C1C([H])([H])C(=O)C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C22H26O8/c1-11(23)7-13-9-15(27-3)21(29-5)19(25)17(13)18-14(8-12(2)24)10-16(28-4)22(30-6)20(18)26/h9-10,25-26H,7-8H2,1-6H3

InChI Key

UJBPQMDXFRCLOJ-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	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
Schisandra neglecta	JEOL database	Gao, X. -M., et al, J. Nat. Prod. 76, 1052 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Biphenyl
Methoxyphenol
Dimethoxybenzene
O-dimethoxybenzene
Phenylpropane
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Ketone
Ether
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	2.67	ALOGPS
logP	2.32	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	9.14	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	110.73 m³·mol⁻¹	ChemAxon
Polarizability	43.58 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

34521508

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71726089

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gao, X. -M., et al. (2013). Gao, X. -M., et al, J. Nat. Prod. 76, 1052 (2013). J. Nat. Prod..

Showing NP-Card for neglignan D (NP0043446)

MOL for NP0043446 (neglignan D)

3D MOL for NP0043446 (neglignan D)

3D SDF for NP0043446 (neglignan D)

3D-SDF for NP0043446 (neglignan D)

PDB for NP0043446 (neglignan D)

3D PDB for NP0043446 (neglignan D)

SMILES for NP0043446 (neglignan D)

INCHI for NP0043446 (neglignan D)

Structure for NP0043446 (neglignan D)

3D Structure for NP0043446 (neglignan D)