NP-MRD: Showing NP-Card for Meso-xylaridine D (NP0020146)

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Record Information

Version

2.0

Created at

2021-01-06 05:37:38 UTC

Updated at

2021-07-15 17:32:53 UTC

NP-MRD ID

NP0020146

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Meso-xylaridine D

Provided By

NPAtlas

Description

Meso-xylaridine D is found in Xylaria longipes. Based on a literature review very few articles have been published on Meso-xylaridine D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107513D          

 92 97  0  0  0  0            999 V2000
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    5.7170    1.8056   -1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119    1.1318   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2908    1.5546   -0.1483 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945   -0.0185    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431   -0.3621    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5466    0.5957   -0.6355 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.7683    0.6752    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6643   -0.7360   -1.2446 N   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4860   -0.9086    1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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M  END

     RDKit          3D

 92 97  0  0  0  0  0  0  0  0999 V2000
    5.1110    2.9660   -2.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 44 92  1  0
M  END


  Mrv1652307042107513D          

 92 97  0  0  0  0            999 V2000
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 39  3  1  0  0  0  0
 37  5  1  0  0  0  0
 29  9  1  0  0  0  0
 24 10  1  0  0  0  0
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 44 92  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0020146

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(C(=O)C(=C2SC3=C(C(=O)C(N=C3C([H])([H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C2SC3=C(C(=O)C(N([H])[C@]3(C([H])([H])[H])C([H])([H])C2=NC(C1=O)(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H46N4O4S2/c1-17-25(41)33(7,8)39-35(11)15-21-23(45-29(17)35)19(27(43)31(3,4)37-21)13-14-20-24-22(38-32(5,6)28(20)44)16-36(12)30(46-24)18(2)26(42)34(9,10)40-36/h39-40H,13-16H2,1-12H3/t35-,36+

> <INCHI_KEY>
LVNGDQVJKOXPQA-TYHGNQNSSA-N

> <FORMULA>
C36H46N4O4S2

> <MOLECULAR_WEIGHT>
662.91

> <EXACT_MASS>
662.296048325

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
74.84569963806312

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10S)-4-{2-[(10R)-6,6,10,12,12,14-hexamethyl-5,13-dioxo-2-thia-7,11-diazatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3,7-trien-4-yl]ethyl}-6,6,10,12,12,14-hexamethyl-2-thia-7,11-diazatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3,7-triene-5,13-dione

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
5.560828828000001

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.209182284593961

> <JCHEM_POLAR_SURFACE_AREA>
117.06

> <JCHEM_REFRACTIVITY>
190.93560000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10S)-4-{2-[(10R)-6,6,10,12,12,14-hexamethyl-5,13-dioxo-2-thia-7,11-diazatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3,7-trien-4-yl]ethyl}-6,6,10,12,12,14-hexamethyl-2-thia-7,11-diazatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3,7-triene-5,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 97  0  0  0  0  0  0  0  0999 V2000
    5.1110    2.9660   -2.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7170    1.8056   -1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119    1.1318   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2908    1.5546   -0.1483 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945   -0.0185    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431   -0.3621    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5466    0.5957   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4628    1.4396    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434    0.8016    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683    0.6752    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1342    1.3019   -1.3735 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8643    0.9085   -1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6311    1.6692   -2.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1334    2.9141   -2.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0545    1.3216   -2.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7789    1.8885   -3.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6285    0.2612   -1.5842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7419   -0.4036   -2.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2844    0.8578   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6643   -0.7360   -1.2446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3573   -0.2997   -0.9239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3993   -1.4333   -1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2368   -0.0978    0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8493    0.0852    1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944   -0.3185    2.2426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3662   -0.2594    2.9347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9551   -1.6674    3.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4609    0.5972    4.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2921    0.3420    2.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054    0.4744    2.6242 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8408   -1.6976    0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211   -2.0390    0.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -2.5771    1.2733 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1995   -3.0347    2.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395   -3.8290    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670   -2.0551    1.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.9086    1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737   -0.4359    1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458   -0.0403    0.1691 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7810   -1.2231   -0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9637    0.3674    0.5798 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8275    0.7695   -0.4965 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7165    1.8828    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7338   -0.3506   -0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.3967   -1.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6403    1.5639   -2.7116 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    3.7949   -1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8398    3.3180   -2.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158    2.6310   -2.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425   -0.0424   -1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562    1.2195   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818    2.0165   -0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    2.2886    0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1417    2.7333   -3.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0041    3.6836   -2.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8258    3.2211   -3.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6301    0.2673   -2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9797   -1.3568   -1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3839   -0.5531   -3.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8469    1.8612   -0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3690    1.0218   -0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1933    0.1610    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6337   -1.5137   -1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755   -1.4320   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9623   -2.3977   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2641   -1.3513   -2.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8165    0.7854    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6706   -1.0076    1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901   -1.6274    3.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924   -2.2762    2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147   -2.1226    4.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7051    1.6273    3.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4608    0.5323    4.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860    0.1298    4.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952   -3.8339    2.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901   -3.4350    2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2662   -2.2311    3.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127   -3.4504   -0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904   -4.4285    0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0223   -4.4417    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818    0.4701    2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4319   -1.1758    1.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705   -1.8742   -0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8984   -0.9462   -1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6435   -1.8723   -0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9092    1.0789    1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1114    2.8305    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5909    2.0383   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9538    1.7163    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7034    0.0969   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8809   -1.0851   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3100   -0.8532   -1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  6
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 26 29  1  0
 29 30  2  0
  6 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  1
 33 35  1  0
 33 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  6
 39 41  1  0
 41 42  1  0
 42 43  1  1
 42 44  1  0
 42 45  1  0
 45 46  2  0
 45  2  1  0
 39  3  1  0
 37  5  1  0
 29  9  1  0
 24 10  1  0
 21 12  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 34 75  1  0
 34 76  1  0
 34 77  1  0
 35 78  1  0
 35 79  1  0
 35 80  1  0
 38 81  1  0
 38 82  1  0
 40 83  1  0
 40 84  1  0
 40 85  1  0
 41 86  1  0
 43 87  1  0
 43 88  1  0
 43 89  1  0
 44 90  1  0
 44 91  1  0
 44 92  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       5.111   2.966  -2.089  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.717   1.806  -1.380  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.012   1.132  -0.524  0.00  0.00           C+0
HETATM    4  S   UNK     0       3.291   1.555  -0.148  0.00  0.00           S+0
HETATM    5  C   UNK     0       2.595  -0.019   0.389  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.343  -0.362   0.122  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.547   0.596  -0.636  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.463   1.440   0.030  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.543   0.802   0.771  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.768   0.675   0.276  0.00  0.00           C+0
HETATM   11  S   UNK     0      -3.134   1.302  -1.373  0.00  0.00           S+0
HETATM   12  C   UNK     0      -4.864   0.909  -1.593  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.631   1.669  -2.310  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.133   2.914  -2.998  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.054   1.322  -2.455  0.00  0.00           C+0
HETATM   16  O   UNK     0      -7.779   1.889  -3.281  0.00  0.00           O+0
HETATM   17  C   UNK     0      -7.628   0.261  -1.584  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.742  -0.404  -2.383  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.284   0.858  -0.345  0.00  0.00           C+0
HETATM   20  N   UNK     0      -6.664  -0.736  -1.245  0.00  0.00           N+0
HETATM   21  C   UNK     0      -5.357  -0.300  -0.924  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.399  -1.433  -1.349  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.237  -0.098   0.577  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.849   0.085   1.043  0.00  0.00           C+0
HETATM   25  N   UNK     0      -3.594  -0.319   2.243  0.00  0.00           N+0
HETATM   26  C   UNK     0      -2.366  -0.259   2.935  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.955  -1.667   3.345  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.461   0.597   4.203  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.292   0.342   2.132  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.105   0.474   2.624  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.841  -1.698   0.527  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.321  -2.039   0.226  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.746  -2.577   1.273  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.200  -3.035   2.612  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.940  -3.829   0.394  0.00  0.00           C+0
HETATM   36  N   UNK     0       3.067  -2.055   1.489  0.00  0.00           N+0
HETATM   37  C   UNK     0       3.486  -0.909   1.105  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.874  -0.436   1.384  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.646  -0.040   0.169  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.781  -1.223  -0.738  0.00  0.00           C+0
HETATM   41  N   UNK     0       6.964   0.367   0.580  0.00  0.00           N+0
HETATM   42  C   UNK     0       7.827   0.770  -0.497  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.716   1.883   0.080  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.734  -0.351  -0.974  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.094   1.397  -1.617  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.640   1.564  -2.712  0.00  0.00           O+0
HETATM   47  H   UNK     0       4.851   3.795  -1.427  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.840   3.318  -2.850  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.216   2.631  -2.691  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.043  -0.042  -1.383  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.256   1.220  -1.261  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.982   2.017  -0.814  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.003   2.289   0.617  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.142   2.733  -3.461  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.004   3.684  -2.209  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.826   3.221  -3.794  0.00  0.00           H+0
HETATM   57  H   UNK     0      -9.630   0.267  -2.339  0.00  0.00           H+0
HETATM   58  H   UNK     0      -8.980  -1.357  -1.889  0.00  0.00           H+0
HETATM   59  H   UNK     0      -8.384  -0.553  -3.437  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.847   1.861  -0.094  0.00  0.00           H+0
HETATM   61  H   UNK     0      -9.369   1.022  -0.500  0.00  0.00           H+0
HETATM   62  H   UNK     0      -8.193   0.161   0.524  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.634  -1.514  -1.938  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.475  -1.432  -0.769  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.962  -2.398  -1.198  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.264  -1.351  -2.444  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.816   0.785   0.843  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.671  -1.008   1.047  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.990  -1.627   3.844  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.892  -2.276   2.432  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.715  -2.123   4.016  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.705   1.627   3.910  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.461   0.532   4.686  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.186   0.130   4.873  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.895  -3.834   2.966  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.190  -3.435   2.542  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.266  -2.231   3.352  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.213  -3.450  -0.610  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.790  -4.428   0.785  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.022  -4.442   0.400  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.782   0.470   2.040  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.432  -1.176   1.953  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.870  -1.874  -0.670  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.898  -0.946  -1.805  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.644  -1.872  -0.467  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.909   1.079   1.349  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.111   2.830   0.026  0.00  0.00           H+0
HETATM   88  H   UNK     0       9.591   2.038  -0.573  0.00  0.00           H+0
HETATM   89  H   UNK     0       8.954   1.716   1.136  0.00  0.00           H+0
HETATM   90  H   UNK     0       9.703   0.097  -1.284  0.00  0.00           H+0
HETATM   91  H   UNK     0       8.881  -1.085  -0.140  0.00  0.00           H+0
HETATM   92  H   UNK     0       8.310  -0.853  -1.867  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3   45                                                  
CONECT    3    2    4   39                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   37                                                  
CONECT    6    5    7   31                                                  
CONECT    7    6    8   50   51                                             
CONECT    8    7    9   52   53                                             
CONECT    9    8   10   29                                                  
CONECT   10    9   11   24                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   54   55   56                                             
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   20                                             
CONECT   18   17   57   58   59                                             
CONECT   19   17   60   61   62                                             
CONECT   20   17   21   63                                                  
CONECT   21   20   22   23   12                                             
CONECT   22   21   64   65   66                                             
CONECT   23   21   24   67   68                                             
CONECT   24   23   25   10                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26   69   70   71                                             
CONECT   28   26   72   73   74                                             
CONECT   29   26   30    9                                                  
CONECT   30   29                                                            
CONECT   31    6   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35   36                                             
CONECT   34   33   75   76   77                                             
CONECT   35   33   78   79   80                                             
CONECT   36   33   37                                                       
CONECT   37   36   38    5                                                  
CONECT   38   37   39   81   82                                             
CONECT   39   38   40   41    3                                             
CONECT   40   39   83   84   85                                             
CONECT   41   39   42   86                                                  
CONECT   42   41   43   44   45                                             
CONECT   43   42   87   88   89                                             
CONECT   44   42   90   91   92                                             
CONECT   45   42   46    2                                                  
CONECT   46   45                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    8                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   34                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   38                                                            
CONECT   82   38                                                            
CONECT   83   40                                                            
CONECT   84   40                                                            
CONECT   85   40                                                            
CONECT   86   41                                                            
CONECT   87   43                                                            
CONECT   88   43                                                            
CONECT   89   43                                                            
CONECT   90   44                                                            
CONECT   91   44                                                            
CONECT   92   44                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  194    0
END

RDKit          3D

92 97  0  0  0  0  0  0  0  0999 V2000
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  8 52  1  0
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 22 66  1  0
 23 67  1  0
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 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 34 75  1  0
 34 76  1  0
 34 77  1  0
 35 78  1  0
 35 79  1  0
 35 80  1  0
 38 81  1  0
 38 82  1  0
 40 83  1  0
 40 84  1  0
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 43 87  1  0
 43 88  1  0
 43 89  1  0
 44 90  1  0
 44 91  1  0
 44 92  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₆H₄₆N₄O₄S₂

Average Mass

662.9100 Da

Monoisotopic Mass

662.29605 Da

IUPAC Name

(10S)-4-{2-[(10R)-6,6,10,12,12,14-hexamethyl-5,13-dioxo-2-thia-7,11-diazatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3,7-trien-4-yl]ethyl}-6,6,10,12,12,14-hexamethyl-2-thia-7,11-diazatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3,7-triene-5,13-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1=C2SC3=C(CCC4=C5SC6=C(C)C(=O)C(C)(C)N[C@]6(C)CC5=NC(C)(C)C4=O)C(=O)C(C)(C)N=C3C[C@]2(C)NC(C)(C)C1=O

InChI Identifier

InChI=1S/C36H46N4O4S2/c1-17-25(41)33(7,8)39-35(11)15-21-23(45-29(17)35)19(27(43)31(3,4)37-21)13-14-20-24-22(38-32(5,6)28(20)44)16-36(12)30(46-24)18(2)26(42)34(9,10)40-36/h39-40H,13-16H2,1-12H3/t35-,36+

InChI Key

LVNGDQVJKOXPQA-TYHGNQNSSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Xylaria longipes	NPAtlas	31335156

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.78	ALOGPS
logP	5.56	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	6.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	117.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	190.94 m³·mol⁻¹	ChemAxon
Polarizability	74.85 Å³	ChemAxon
Number of Rings	6	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

NPAtlas ID

NPA026808

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146683227

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Meso-xylaridine D (NP0020146)

MOL for NP0020146 (Meso-xylaridine D)

3D MOL for NP0020146 (Meso-xylaridine D)

3D SDF for NP0020146 (Meso-xylaridine D)

3D-SDF for NP0020146 (Meso-xylaridine D)

PDB for NP0020146 (Meso-xylaridine D)

3D PDB for NP0020146 (Meso-xylaridine D)

SMILES for NP0020146 (Meso-xylaridine D)

INCHI for NP0020146 (Meso-xylaridine D)

Structure for NP0020146 (Meso-xylaridine D)

3D Structure for NP0020146 (Meso-xylaridine D)