NP-MRD: Showing NP-Card for neglignan F (NP0043448)

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Record Information

Version

1.0

Created at

2021-06-21 00:51:08 UTC

Updated at

2021-06-30 00:19:08 UTC

NP-MRD ID

NP0043448

Secondary Accession Numbers

None

Natural Product Identification

Common Name

neglignan F

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2386334 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 F is found in Schisandra neglecta. It was first documented in 2013 (Gao, X. -M., et al.). Based on a literature review very few articles have been published on CHEMBL2386334.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102513D          

 72 74  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 72 74  0  0  0  0  0  0  0  0999 V2000
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 31 65  1  0
 31 66  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 17 46  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 12 42  1  0
 12 43  1  0
 12 44  1  0
 26 54  1  0
 26 55  1  0
 27 56  1  1
 28 57  1  0
 28 58  1  0
 28 59  1  0
 29 60  1  0
 29 61  1  0
 29 62  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
M  END


  Mrv1652306212102513D          

 72 74  0  0  0  0            999 V2000
   -4.7904   -5.4616   -3.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3692   -5.5056   -3.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922   -4.4997   -2.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3775   -3.3675   -3.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124   -2.2630   -2.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898   -2.2970   -1.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0465   -3.4879   -0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878   -3.5246    0.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685   -4.3272    1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829   -4.5939   -1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395   -5.6937   -0.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576   -6.9034   -1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   -1.1225   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440   -0.6864   -0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675    0.4455    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3043    1.1045    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593    2.1860    1.5590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195    0.6783    1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833    1.4000    1.9002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0880    0.5717    2.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782   -0.3932    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040   -0.7632    0.2945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1813    0.0668   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1311   -1.3712   -1.6636 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4399   -1.3489   -1.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420   -2.3942   -0.1142 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0382   -2.2722    0.5101 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1338   -2.3997   -0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933   -0.9522    1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1661   -0.6135   -3.0261 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5798   -0.5830   -3.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199   -1.1100   -4.0773 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4978   -2.4480   -4.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540   -1.0808   -3.5961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2186   -6.2262   -3.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0443   -4.2832    0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2062   -0.3158   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2060    1.1009   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731   -2.4215   -1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819   -2.3397    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1590   -3.0935    1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0384   -3.3451   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1250   -2.3814   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9207    0.4426   -2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691   -0.1200   -4.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -1.5886   -3.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587    0.0113   -3.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 18  2  0  0  0  0
 30 31  1  0  0  0  0
 10  3  2  0  0  0  0
 18 16  1  0  0  0  0
  5  4  2  0  0  0  0
  7  8  1  0  0  0  0
 16 15  2  0  0  0  0
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  4  3  1  0  0  0  0
 21 22  1  0  0  0  0
 15 14  1  0  0  0  0
 22 23  1  0  0  0  0
 14 13  2  0  0  0  0
 18 19  1  0  0  0  0
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 16 17  1  0  0  0  0
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 13 21  1  0  0  0  0
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 30 24  1  0  0  0  0
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 19 20  1  0  0  0  0
  4 38  1  0  0  0  0
 15 45  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
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 30 63  1  1  0  0  0
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 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043448

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C(OC([H])([H])[H])=C1OC([H])([H])[H])C1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C1C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]2([H])OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H38O7/c1-14(2)13-34-23-16(4)15(3)10-17-11-20(29-5)25(31-7)26(32-8)21(17)22-18(23)12-19(28)24(30-6)27(22)33-9/h11-12,14-16,23,28H,10,13H2,1-9H3/t15-,16-,23+/m0/s1

> <INCHI_KEY>
OSQUHJLUBNYFKD-PBPSECFOSA-N

> <FORMULA>
C27H38O7

> <MOLECULAR_WEIGHT>
474.594

> <EXACT_MASS>
474.261753564

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
52.19837527156375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8R,9S,10S)-3,4,14,15,16-pentamethoxy-9,10-dimethyl-8-(2-methylpropoxy)tricyclo[10.4.0.0^{2,7}]hexadeca-1(16),2(7),3,5,12,14-hexaen-5-ol

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
5.289414269333333

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.802144723232011

> <JCHEM_PKA_STRONGEST_BASIC>
-3.906883618529221

> <JCHEM_POLAR_SURFACE_AREA>
75.61000000000001

> <JCHEM_REFRACTIVITY>
132.0044

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8R,9S,10S)-3,4,14,15,16-pentamethoxy-9,10-dimethyl-8-(2-methylpropoxy)tricyclo[10.4.0.0^{2,7}]hexadeca-1(16),2(7),3,5,12,14-hexaen-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 74  0  0  0  0  0  0  0  0999 V2000
   -4.7904   -5.4616   -3.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3692   -5.5056   -3.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922   -4.4997   -2.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3775   -3.3675   -3.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124   -2.2630   -2.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898   -2.2970   -1.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8878   -3.5246    0.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685   -4.3272    1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829   -4.5939   -1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1440   -0.6864   -0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675    0.4455    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0384   -3.3451   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1649   -0.9080    1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4160   -0.8498    2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5691   -0.1200   -4.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -1.5886   -3.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587    0.0113   -3.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4417   -2.3700   -5.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065   -3.2498   -3.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2593   -2.7499   -5.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9970   -1.0353   -4.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631   -0.1381   -3.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 18  2  0
 30 31  1  0
 10  3  2  0
 18 16  1  0
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 27 29  1  0
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 19 20  1  0
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 20 47  1  0
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 20 49  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      -4.790  -5.462  -3.305  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.369  -5.506  -3.458  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.792  -4.500  -2.726  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.377  -3.368  -3.428  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.812  -2.263  -2.763  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.690  -2.297  -1.355  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.046  -3.488  -0.672  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.888  -3.525   0.698  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.769  -4.327   1.066  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.583  -4.594  -1.350  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.939  -5.694  -0.610  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.358  -6.903  -1.095  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.198  -1.123  -0.602  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.144  -0.686  -0.720  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.568   0.446   0.008  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.304   1.105   0.862  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.159   2.186   1.559  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.619   0.678   1.015  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.383   1.400   1.900  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.088   0.572   2.828  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.078  -0.393   0.240  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.404  -0.763   0.295  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.181   0.067  -0.569  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.131  -1.371  -1.664  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.440  -1.349  -1.065  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.642  -2.394  -0.114  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.038  -2.272   0.510  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.134  -2.400  -0.549  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.193  -0.952   1.267  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.166  -0.614  -3.026  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.580  -0.583  -3.636  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.120  -1.110  -4.077  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.498  -2.448  -4.730  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.354  -1.081  -3.596  0.00  0.00           C+0
HETATM   35  H   UNK     0      -5.219  -6.226  -3.960  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.192  -4.489  -3.613  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.092  -5.691  -2.278  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.511  -3.347  -4.508  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.080  -5.364   1.221  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.383  -3.947   2.017  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.044  -4.283   0.331  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.220  -7.570  -0.238  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.375  -6.746  -1.554  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.036  -7.400  -1.794  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.589   0.810  -0.087  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.610   2.511   2.066  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.091   0.350   2.453  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.202   1.141   3.756  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.548  -0.351   3.068  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.206  -0.316  -0.565  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.813   0.033  -1.600  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.206   1.101  -0.210  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.873  -2.422  -1.831  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.882  -2.340   0.673  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.547  -3.364  -0.618  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.159  -3.094   1.228  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.091  -1.583  -1.278  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.038  -3.345  -1.094  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.125  -2.381  -0.084  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.165  -0.908   1.771  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.125  -0.090   0.596  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.416  -0.850   2.032  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.921   0.443  -2.839  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.569  -0.120  -4.628  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.003  -1.589  -3.728  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.259   0.011  -3.014  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.161  -0.368  -4.889  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.442  -2.370  -5.278  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.607  -3.250  -3.994  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.259  -2.750  -5.461  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.997  -1.035  -4.487  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.563  -0.138  -3.076  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    3    1                                                       
CONECT    3   10    4    2                                                  
CONECT    4    5    3   38                                                  
CONECT    5    4   34    6                                                  
CONECT    6    7   13    5                                                  
CONECT    7    8    6   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8   39   40   41                                             
CONECT   10    3   11    7                                                  
CONECT   11   10   12                                                       
CONECT   12   11   42   43   44                                             
CONECT   13   14    6   21                                                  
CONECT   14   15   13   24                                                  
CONECT   15   16   14   45                                                  
CONECT   16   18   15   17                                                  
CONECT   17   16   46                                                       
CONECT   18   21   16   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   47   48   49                                             
CONECT   21   18   22   13                                                  
CONECT   22   21   23                                                       
CONECT   23   22   50   51   52                                             
CONECT   24   14   25   30   53                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   54   55                                             
CONECT   27   26   28   29   56                                             
CONECT   28   27   57   58   59                                             
CONECT   29   27   60   61   62                                             
CONECT   30   31   32   24   63                                             
CONECT   31   30   64   65   66                                             
CONECT   32   34   30   33   67                                             
CONECT   33   32   68   69   70                                             
CONECT   34    5   32   71   72                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    4                                                            
CONECT   39    9                                                            
CONECT   40    9                                                            
CONECT   41    9                                                            
CONECT   42   12                                                            
CONECT   43   12                                                            
CONECT   44   12                                                            
CONECT   45   15                                                            
CONECT   46   17                                                            
CONECT   47   20                                                            
CONECT   48   20                                                            
CONECT   49   20                                                            
CONECT   50   23                                                            
CONECT   51   23                                                            
CONECT   52   23                                                            
CONECT   53   24                                                            
CONECT   54   26                                                            
CONECT   55   26                                                            
CONECT   56   27                                                            
CONECT   57   28                                                            
CONECT   58   28                                                            
CONECT   59   28                                                            
CONECT   60   29                                                            
CONECT   61   29                                                            
CONECT   62   29                                                            
CONECT   63   30                                                            
CONECT   64   31                                                            
CONECT   65   31                                                            
CONECT   66   31                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   33                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
CONECT   72   34                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  148    0
END

RDKit          3D

72 74  0  0  0  0  0  0  0  0999 V2000
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    0.9207    0.4426   -2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691   -0.1200   -4.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -1.5886   -3.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587    0.0113   -3.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611   -0.3676   -4.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -2.3700   -5.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065   -3.2498   -3.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2593   -2.7499   -5.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9970   -1.0353   -4.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631   -0.1381   -3.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 18  2  0
 30 31  1  0
 10  3  2  0
 18 16  1  0
  5  4  2  0
  7  8  1  0
 16 15  2  0
  8  9  1  0
  4  3  1  0
 21 22  1  0
 15 14  1  0
 22 23  1  0
 14 13  2  0
 18 19  1  0
  7  6  2  0
 16 17  1  0
  5 34  1  0
  3  2  1  0
  6 13  1  0
  2  1  1  0
 14 24  1  0
 10 11  1  0
 10  7  1  0
 11 12  1  0
 34 32  1  0
 24 25  1  0
 13 21  1  0
 25 26  1  0
 32 30  1  0
 26 27  1  0
 30 24  1  0
 27 28  1  0
  6  5  1  0
 27 29  1  0
 32 33  1  0
 19 20  1  0
  4 38  1  0
 15 45  1  0
 34 71  1  0
 34 72  1  0
 24 53  1  6
 32 67  1  6
 30 63  1  1
 33 68  1  0
 33 69  1  0
 33 70  1  0
 31 64  1  0
 31 65  1  0
 31 66  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 17 46  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 12 42  1  0
 12 43  1  0
 12 44  1  0
 26 54  1  0
 26 55  1  0
 27 56  1  1
 28 57  1  0
 28 58  1  0
 28 59  1  0
 29 60  1  0
 29 61  1  0
 29 62  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₇H₃₈O₇

Average Mass

474.5940 Da

Monoisotopic Mass

474.26175 Da

IUPAC Name

(8R,9S,10S)-3,4,14,15,16-pentamethoxy-9,10-dimethyl-8-(2-methylpropoxy)tricyclo[10.4.0.0^{2,7}]hexadeca-1(16),2(7),3,5,12,14-hexaen-5-ol

Traditional Name

(8R,9S,10S)-3,4,14,15,16-pentamethoxy-9,10-dimethyl-8-(2-methylpropoxy)tricyclo[10.4.0.0^{2,7}]hexadeca-1(16),2(7),3,5,12,14-hexaen-5-ol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C(OC([H])([H])[H])=C1OC([H])([H])[H])C1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C1C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]2([H])OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C27H38O7/c1-14(2)13-34-23-16(4)15(3)10-17-11-20(29-5)25(31-7)26(32-8)21(17)22-18(23)12-19(28)24(30-6)27(22)33-9/h11-12,14-16,23,28H,10,13H2,1-9H3/t15-,16-,23+/m0/s1

InChI Key

OSQUHJLUBNYFKD-PBPSECFOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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
Dibenzocyclooctane lignan
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	4.73	ALOGPS
logP	5.29	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.8	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	75.61 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	132 m³·mol⁻¹	ChemAxon
Polarizability	52.2 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

30825794

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71726171

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 F (NP0043448)

MOL for NP0043448 (neglignan F)

3D MOL for NP0043448 (neglignan F)

3D SDF for NP0043448 (neglignan F)

3D-SDF for NP0043448 (neglignan F)

PDB for NP0043448 (neglignan F)

3D PDB for NP0043448 (neglignan F)

SMILES for NP0043448 (neglignan F)

INCHI for NP0043448 (neglignan F)

Structure for NP0043448 (neglignan F)

3D Structure for NP0043448 (neglignan F)