NP-MRD: Showing NP-Card for phelligridimer A (NP0038920)

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Record Information

Version

2.0

Created at

2021-06-20 21:29:04 UTC

Updated at

2021-06-30 00:11:58 UTC

NP-MRD ID

NP0038920

Secondary Accession Numbers

None

Natural Product Identification

Common Name

phelligridimer A

Provided By

JEOL Database JEOL Logo

Description

(2S,3S,10Z,22S,23S,30Z)-3,23-bis(3,4-dihydroxyphenyl)-14,15,34,35,42,45-hexahydroxy-4,8,20,24,28,40-hexaoxanonacyclo[36.2.2.2¹⁸,²¹.1⁵,⁹.1²⁵,²⁹.0²,⁶.0¹²,¹⁷.0²²,²⁶.0³²,³⁷]Hexatetraconta-1(41),5,9(46),10,12,14,16,18(45),21(44),25,29(43),30,32,34,36,38(42)-hexadecaene-7,19,27,39-tetrone belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. phelligridimer A is found in Phellinus igniarius and Tropicoporus linteus. phelligridimer A was first documented in 2005 (Wang, Y., et al.). Based on a literature review very few articles have been published on (2S,3S,10Z,22S,23S,30Z)-3,23-bis(3,4-dihydroxyphenyl)-14,15,34,35,42,45-hexahydroxy-4,8,20,24,28,40-hexaoxanonacyclo[36.2.2.2¹⁸,²¹.1⁵,⁹.1²⁵,²⁹.0²,⁶.0¹²,¹⁷.0²²,²⁶.0³²,³⁷]Hexatetraconta-1(41),5,9(46),10,12,14,16,18(45),21(44),25,29(43),30,32,34,36,38(42)-hexadecaene-7,19,27,39-tetrone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123293D          

104114  0  0  0  0            999 V2000
    1.0643   -1.5688   -0.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760   -2.2924   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452   -2.0095    0.1366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515   -2.8225    0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551   -3.9335    1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -4.3049    1.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4472   -5.5024    1.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294   -3.5287    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6947   -4.3946   -0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0018   -4.7861   -1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235   -5.2781   -2.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2443   -5.0894   -0.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6547   -4.2003    1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8108   -2.0397    3.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094   -0.8513    2.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918   -0.5355    1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4300    1.2268    2.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6183    2.0472    2.4766 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1777    4.1354   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8032    3.0692   -1.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3344    3.2112   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

104114  0  0  0  0  0  0  0  0999 V2000
    1.0643   -1.5688   -0.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760   -2.2924   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452   -2.0095    0.1366 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202123293D          

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M  END
> <DATABASE_ID>
NP0038920

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1O[H])[C@@]1([H])OC2=C3C(=O)OC(=C2[H])\C([H])=C([H])/C2=C([H])C(O[H])=C(O[H])C([H])=C2C2=C(O[H])C([H])=C(OC2=O)[C@@]2([H])C4=C(O[C@]2([H])C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])C([H])=C(OC4=O)\C([H])=C([H])/C2=C(C([H])=C(O[H])C(O[H])=C2[H])C2=C(O[H])C([H])=C(OC2=O)[C@]13[H]

> <INCHI_IDENTIFIER>
InChI=1S/C52H32O20/c53-27-7-3-21(11-29(27)55)47-43-40-18-36(62)42(50(64)72-40)26-16-34(60)32(58)10-20(26)2-6-24-14-38-46(52(66)68-24)44(48(70-38)22-4-8-28(54)30(56)12-22)39-17-35(61)41(49(63)71-39)25-15-33(59)31(57)9-19(25)1-5-23-13-37(69-47)45(43)51(65)67-23/h1-18,43-44,47-48,53-62H/b5-1-,6-2-/t43-,44-,47+,48+/m0/s1

> <INCHI_KEY>
CJFXDDUPHVDEGG-QWKQLHAYSA-N

> <FORMULA>
C52H32O20

> <MOLECULAR_WEIGHT>
976.808

> <EXACT_MASS>
976.14869343

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
94.30724593933687

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,10Z,22S,23S,30Z)-3,23-bis(3,4-dihydroxyphenyl)-14,15,34,35,42,45-hexahydroxy-4,8,20,24,28,40-hexaoxanonacyclo[36.2.2.2^{18,21}.1^{5,9}.1^{25,29}.0^{2,6}.0^{12,17}.0^{22,26}.0^{32,37}]hexatetraconta-1(41),5,9(46),10,12,14,16,18(45),21(44),25,29(43),30,32(37),33,35,38(42)-hexadecaene-7,19,27,39-tetrone

> <ALOGPS_LOGP>
5.16

> <JCHEM_LOGP>
5.014060123333333

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.526519739918083

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.939182195641855

> <JCHEM_PKA_STRONGEST_BASIC>
-6.18506049514322

> <JCHEM_POLAR_SURFACE_AREA>
325.96000000000004

> <JCHEM_REFRACTIVITY>
258.13039999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,10Z,22S,23S,30Z)-3,23-bis(3,4-dihydroxyphenyl)-14,15,34,35,42,45-hexahydroxy-4,8,20,24,28,40-hexaoxanonacyclo[36.2.2.2^{18,21}.1^{5,9}.1^{25,29}.0^{2,6}.0^{12,17}.0^{22,26}.0^{32,37}]hexatetraconta-1(41),5,9(46),10,12,14,16,18(45),21(44),25,29(43),30,32(37),33,35,38(42)-hexadecaene-7,19,27,39-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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    2.4681    3.1990   -3.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416    4.9671   -4.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5955    6.2845   -4.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346    5.7557   -2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344    3.2112   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 23  1  0
 23 22  1  0
 45 51  1  0
 21 20  1  0
 20 19  2  0
 21 22  2  0
 48 52  1  0
 52 53  1  0
 53 62  1  0
 62 47  1  0
 51 49  1  0
 22 26  1  0
 26 63  1  0
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 54 55  2  0
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 37 36  1  0
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 36 35  2  0
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  8  9  1  0
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 17 18  2  0
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  7 74  1  0
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 26 82  1  1
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 41 88  1  0
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 65100  1  0
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 68102  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0       1.064  -1.569  -0.798  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.376  -2.292  -0.084  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.945  -2.010   0.137  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.752  -2.822   0.969  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.255  -3.934   1.524  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.107  -4.305   1.278  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.447  -5.502   1.866  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.929  -3.529   0.548  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.344  -3.895   0.319  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.695  -4.395  -0.947  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.002  -4.786  -1.196  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.324  -5.278  -2.428  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.977  -4.688  -0.211  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.244  -5.089  -0.530  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.655  -4.200   1.050  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.336  -3.796   1.326  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.068  -3.304   2.687  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.811  -2.040   3.062  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.709  -0.851   2.247  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.492  -0.536   1.204  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.176   0.653   0.491  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.208   1.475   0.861  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.430   1.227   2.065  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.618   2.047   2.477  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.690   0.040   2.703  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.099   2.586  -0.104  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.692   2.900  -0.547  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.178   4.135  -0.565  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.188   4.327  -0.968  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.631   5.634  -1.009  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.982   3.288  -1.285  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.414   1.909  -1.258  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.083   0.921  -1.550  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.094   1.782  -0.915  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.388   3.497  -1.695  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.714   3.283  -3.046  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.014   3.487  -3.485  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.314   3.280  -4.801  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.008   3.899  -2.605  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.267   4.079  -3.106  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.711   4.117  -1.265  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.400   3.912  -0.796  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.165   4.167   0.635  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.910   3.264   1.596  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.786   1.830   1.483  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.553   1.025   0.733  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.229  -0.359   0.722  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.262  -0.875   1.462  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.486  -0.045   2.370  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.658  -0.533   3.130  0.00  0.00           O+0
HETATM   51  O   UNK     0      -2.763   1.299   2.327  0.00  0.00           O+0
HETATM   52  C   UNK     0      -3.155  -2.325   1.206  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.054  -2.414  -0.063  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.886  -3.683  -0.088  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.113  -3.764   0.597  0.00  0.00           C+0
HETATM   56  C   UNK     0      -6.853  -4.948   0.600  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.365  -6.053  -0.081  0.00  0.00           C+0
HETATM   58  O   UNK     0      -7.087  -7.211  -0.077  0.00  0.00           O+0
HETATM   59  C   UNK     0      -5.154  -5.991  -0.763  0.00  0.00           C+0
HETATM   60  O   UNK     0      -4.733  -7.118  -1.413  0.00  0.00           O+0
HETATM   61  C   UNK     0      -4.408  -4.816  -0.770  0.00  0.00           C+0
HETATM   62  O   UNK     0      -4.912  -1.235  -0.099  0.00  0.00           O+0
HETATM   63  C   UNK     0       2.985   2.001  -1.243  0.00  0.00           C+0
HETATM   64  C   UNK     0       3.803   3.069  -1.942  0.00  0.00           C+0
HETATM   65  C   UNK     0       3.372   3.585  -3.179  0.00  0.00           C+0
HETATM   66  C   UNK     0       4.094   4.592  -3.829  0.00  0.00           C+0
HETATM   67  C   UNK     0       5.247   5.089  -3.235  0.00  0.00           C+0
HETATM   68  O   UNK     0       5.994   6.073  -3.819  0.00  0.00           O+0
HETATM   69  C   UNK     0       5.677   4.590  -2.009  0.00  0.00           C+0
HETATM   70  O   UNK     0       6.808   5.089  -1.429  0.00  0.00           O+0
HETATM   71  C   UNK     0       4.970   3.587  -1.360  0.00  0.00           C+0
HETATM   72  O   UNK     0       3.857   0.985  -0.665  0.00  0.00           O+0
HETATM   73  H   UNK     0      -1.850  -4.561   2.180  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.363  -5.726   1.629  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.958  -4.476  -1.743  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.285  -5.454  -2.384  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.828  -4.902   0.226  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.416  -4.123   1.821  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.090  -4.074   3.456  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.603  -1.864   4.119  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.298  -1.160   0.843  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.563   3.475   0.343  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.778   4.987  -0.263  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.939   6.226  -0.673  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.962   2.958  -3.760  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.272   3.464  -4.867  0.00  0.00           H+0
HETATM   87  H   UNK     0      -7.852   4.340  -2.375  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.486   4.438  -0.574  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.201   5.221   0.906  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.724   3.644   2.602  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.359   1.379   0.102  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.608  -2.860   2.051  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.455  -2.369  -0.985  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.503  -2.900   1.132  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.801  -5.007   1.126  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.556  -7.831  -0.616  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.898  -6.913  -1.867  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.460  -4.769  -1.299  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.377   1.474  -1.993  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.468   3.199  -3.649  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.742   4.967  -4.785  0.00  0.00           H+0
HETATM  102  H   UNK     0       5.596   6.285  -4.681  0.00  0.00           H+0
HETATM  103  H   UNK     0       7.135   5.756  -2.066  0.00  0.00           H+0
HETATM  104  H   UNK     0       5.334   3.211  -0.407  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    4    2                                                       
CONECT    4   52    3    5                                                  
CONECT    5    4    6   73                                                  
CONECT    6    7    8    5                                                  
CONECT    7    6   74                                                       
CONECT    8    9    2    6                                                  
CONECT    9    8   16   10                                                  
CONECT   10   11    9   75                                                  
CONECT   11   13   10   12                                                  
CONECT   12   11   76                                                       
CONECT   13   15   11   14                                                  
CONECT   14   13   77                                                       
CONECT   15   16   13   78                                                  
CONECT   16    9   15   17                                                  
CONECT   17   16   18   79                                                  
CONECT   18   17   19   80                                                  
CONECT   19   20   18   25                                                  
CONECT   20   21   19   81                                                  
CONECT   21   20   22   72                                                  
CONECT   22   23   21   26                                                  
CONECT   23   25   22   24                                                  
CONECT   24   23                                                            
CONECT   25   23   19                                                       
CONECT   26   22   63   27   82                                             
CONECT   27   26   28   34                                                  
CONECT   28   29   27   83                                                  
CONECT   29   31   28   30                                                  
CONECT   30   29   84                                                       
CONECT   31   35   29   32                                                  
CONECT   32   34   31   33                                                  
CONECT   33   32                                                            
CONECT   34   27   32                                                       
CONECT   35   36   42   31                                                  
CONECT   36   37   35   85                                                  
CONECT   37   39   36   38                                                  
CONECT   38   37   86                                                       
CONECT   39   41   37   40                                                  
CONECT   40   39   87                                                       
CONECT   41   42   39   88                                                  
CONECT   42   43   41   35                                                  
CONECT   43   44   42   89                                                  
CONECT   44   45   43   90                                                  
CONECT   45   51   44   46                                                  
CONECT   46   47   45   91                                                  
CONECT   47   62   48   46                                                  
CONECT   48   52   47   49                                                  
CONECT   49   51   48   50                                                  
CONECT   50   49                                                            
CONECT   51   45   49                                                       
CONECT   52   48   53    4   92                                             
CONECT   53   52   62   54   93                                             
CONECT   54   55   53   61                                                  
CONECT   55   54   56   94                                                  
CONECT   56   57   55   95                                                  
CONECT   57   59   56   58                                                  
CONECT   58   57   96                                                       
CONECT   59   61   57   60                                                  
CONECT   60   59   97                                                       
CONECT   61   59   54   98                                                  
CONECT   62   53   47                                                       
CONECT   63   26   72   64   99                                             
CONECT   64   63   71   65                                                  
CONECT   65   66   64  100                                                  
CONECT   66   67   65  101                                                  
CONECT   67   69   66   68                                                  
CONECT   68   67  102                                                       
CONECT   69   71   67   70                                                  
CONECT   70   69  103                                                       
CONECT   71   64   69  104                                                  
CONECT   72   63   21                                                       
CONECT   73    5                                                            
CONECT   74    7                                                            
CONECT   75   10                                                            
CONECT   76   12                                                            
CONECT   77   14                                                            
CONECT   78   15                                                            
CONECT   79   17                                                            
CONECT   80   18                                                            
CONECT   81   20                                                            
CONECT   82   26                                                            
CONECT   83   28                                                            
CONECT   84   30                                                            
CONECT   85   36                                                            
CONECT   86   38                                                            
CONECT   87   40                                                            
CONECT   88   41                                                            
CONECT   89   43                                                            
CONECT   90   44                                                            
CONECT   91   46                                                            
CONECT   92   52                                                            
CONECT   93   53                                                            
CONECT   94   55                                                            
CONECT   95   56                                                            
CONECT   96   58                                                            
CONECT   97   60                                                            
CONECT   98   61                                                            
CONECT   99   63                                                            
CONECT  100   65                                                            
CONECT  101   66                                                            
CONECT  102   68                                                            
CONECT  103   70                                                            
CONECT  104   71                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  228    0
END

RDKit          3D

104114  0  0  0  0  0  0  0  0999 V2000
    1.0643   -1.5688   -0.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760   -2.2924   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452   -2.0095    0.1366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515   -2.8225    0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551   -3.9335    1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -4.3049    1.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4472   -5.5024    1.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294   -3.5287    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3438   -3.8949    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947   -4.3946   -0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0018   -4.7861   -1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235   -5.2781   -2.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9771   -4.6882   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2443   -5.0894   -0.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6547   -4.2003    1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3358   -3.7958    1.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680   -3.3039    2.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108   -2.0397    3.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094   -0.8513    2.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918   -0.5355    1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1758    0.6528    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077    1.4750    0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    1.2268    2.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6183    2.0472    2.4766 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0395    2.7026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987    2.5855   -0.1037 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6920    2.9001   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1777    4.1354   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1877    4.3270   -0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306    5.6341   -1.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9818    3.2882   -1.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142    1.9087   -1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    0.9213   -1.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944    1.7824   -0.9146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3879    3.4968   -1.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7143    3.2833   -3.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0144    3.4866   -3.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3136    3.2799   -4.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0075    3.8992   -2.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2671    4.0787   -3.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7114    4.1169   -1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4004    3.9122   -0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1649    4.1674    0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097    3.2645    1.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7860    1.8296    1.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5534    1.0248    0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2293   -0.3586    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -0.8752    1.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860   -0.0446    2.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583   -0.5328    3.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634    1.2993    2.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547   -2.3246    1.2057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0540   -2.4145   -0.0628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8865   -3.6832   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1133   -3.7640    0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8532   -4.9484    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3653   -6.0526   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0873   -7.2114   -0.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7332   -7.1182   -1.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4082   -4.8165   -0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9117   -1.2349   -0.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8032    3.0692   -1.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3718    3.5854   -3.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937    4.5920   -3.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2465    5.0887   -3.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9943    6.0733   -3.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    4.5896   -2.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8077    5.0894   -1.4294 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9704    3.5870   -1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565    0.9845   -0.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0899   -4.0745    3.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6034   -1.8640    4.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981   -1.1604    0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627    3.4755    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4855    4.4384   -0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2006    5.2213    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7238    3.6435    2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3589    1.3785    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4547   -2.3692   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4604   -4.7693   -1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768    1.4737   -1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1346    5.7557   -2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344    3.2112   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₂H₃₂O₂₀

Average Mass

976.8080 Da

Monoisotopic Mass

976.14869 Da

IUPAC Name

(2S,3S,10Z,22S,23S,30Z)-3,23-bis(3,4-dihydroxyphenyl)-14,15,34,35,42,45-hexahydroxy-4,8,20,24,28,40-hexaoxanonacyclo[36.2.2.2^{18,21}.1^{5,9}.1^{25,29}.0^{2,6}.0^{12,17}.0^{22,26}.0^{32,37}]hexatetraconta-1(41),5,9(46),10,12,14,16,18(45),21(44),25,29(43),30,32(37),33,35,38(42)-hexadecaene-7,19,27,39-tetrone

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1O[H])[C@@]1([H])OC2=C3C(=O)OC(=C2[H])\C([H])=C([H])/C2=C([H])C(O[H])=C(O[H])C([H])=C2C2=C(O[H])C([H])=C(OC2=O)[C@@]2([H])C4=C(O[C@]2([H])C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])C([H])=C(OC4=O)\C([H])=C([H])/C2=C(C([H])=C(O[H])C(O[H])=C2[H])C2=C(O[H])C([H])=C(OC2=O)[C@]13[H]

InChI Identifier

InChI=1S/C52H32O20/c53-27-7-3-21(11-29(27)55)47-43-40-18-36(62)42(50(64)72-40)26-16-34(60)32(58)10-20(26)2-6-24-14-38-46(52(66)68-24)44(48(70-38)22-4-8-28(54)30(56)12-22)39-17-35(61)41(49(63)71-39)25-15-33(59)31(57)9-19(25)1-5-23-13-37(69-47)45(43)51(65)67-23/h1-18,43-44,47-48,53-62H/b5-1-,6-2-/t43-,44-,47+,48+/m0/s1

InChI Key

CJFXDDUPHVDEGG-QWKQLHAYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Phellinus igniarius	JEOL database	Wang, Y., et al, Org. Lett. 7, 4733 (2005)
Tropicoporus linteus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Pyran
Heteroaromatic compound
Vinylogous ester
Vinylogous acid
Lactone
Oxacycle
Polyol
Ether
Organoheterocyclic compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	5.16	ALOGPS
logP	5.01	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	6.94	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	325.96 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	258.13 m³·mol⁻¹	ChemAxon
Polarizability	94.31 Å³	ChemAxon
Number of Rings	11	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

17312007

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22835628

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang, Y., et al. (2005). Wang, Y., et al, Org. Lett. 7, 4733 (2005). Org. Lett..

Showing NP-Card for phelligridimer A (NP0038920)

MOL for NP0038920 (phelligridimer A)

3D MOL for NP0038920 (phelligridimer A)

3D SDF for NP0038920 (phelligridimer A)

3D-SDF for NP0038920 (phelligridimer A)

PDB for NP0038920 (phelligridimer A)

3D PDB for NP0038920 (phelligridimer A)

SMILES for NP0038920 (phelligridimer A)

INCHI for NP0038920 (phelligridimer A)

Structure for NP0038920 (phelligridimer A)

3D Structure for NP0038920 (phelligridimer A)