NP-MRD: Showing NP-Card for Metacridamide B (NP0010620)

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Record Information

Version

2.0

Created at

2021-01-05 20:04:46 UTC

Updated at

2021-07-15 17:06:36 UTC

NP-MRD ID

NP0010620

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Metacridamide B

Provided By

NPAtlas

Description

Metacridamide B is found in Metarhizium acridum. Metacridamide B was first documented in 2012 (PMID: 22292922).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121333D          

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M  END

     RDKit          3D

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M  END


  Mrv1652307012121333D          

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M  END
> <DATABASE_ID>
NP0010620

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])\C(=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])\C(=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)\C(=C([H])/[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H53NO5/c1-10-21(2)16-26(7)33-27(8)18-24(5)31(37)22(3)17-23(4)32(38)25(6)19-28(9)34(39)36-30(35(40)41-33)20-29-14-12-11-13-15-29/h11-15,17-19,21-22,25-27,30-33,37-38H,10,16,20H2,1-9H3,(H,36,39)/b23-17-,24-18-,28-19-/t21-,22-,25-,26-,27-,30-,31-,32-,33+/m0/s1

> <INCHI_KEY>
GBWYSPYPUUAVKR-JVJHRFMISA-N

> <FORMULA>
C35H53NO5

> <MOLECULAR_WEIGHT>
567.811

> <EXACT_MASS>
567.392373811

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
65.93089327749026

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6Z,8S,9R,10Z,12S,13S,14Z,16S,17R)-3-benzyl-9,13-dihydroxy-6,8,10,12,14,16-hexamethyl-17-[(2S,4S)-4-methylhexan-2-yl]-1-oxa-4-azacycloheptadeca-6,10,14-triene-2,5-dione

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
6.984821552333333

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.772836682855353

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.03484317889506

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15001546797358845

> <JCHEM_POLAR_SURFACE_AREA>
95.86

> <JCHEM_REFRACTIVITY>
168.09290000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6Z,8S,9R,10Z,12S,13S,14Z,16S,17R)-3-benzyl-9,13-dihydroxy-6,8,10,12,14,16-hexamethyl-17-[(2S,4S)-4-methylhexan-2-yl]-1-oxa-4-azacycloheptadeca-6,10,14-triene-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 95  0  0  0  0  0  0  0  0999 V2000
    6.7398   -0.9246   -0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3843    0.5331   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2419    0.6603    0.2801 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8591    0.1148    1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0286   -0.0460   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310    0.0087    0.6086 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0007   -0.6291    1.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -0.1906   -0.0554 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3683    0.8075   -1.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    1.5871   -1.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0971    1.3030   -2.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200    2.8011   -1.0548 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3779    3.2198    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    4.4302    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    4.4474    1.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7504    5.6428    2.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455    6.8455    1.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322    6.8606    0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2754    5.6755    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344    2.7606   -0.9845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078    2.1875   -1.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098    3.0661   -2.4434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926    0.8162   -2.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090    0.4148   -3.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868   -0.1201   -1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5094    0.0684    0.1009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3294    0.5794    0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9804   -1.2445    0.7526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1723   -0.9784    1.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3459   -2.2908   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5771   -2.0752   -1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6970   -3.4083   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4782   -3.7208    0.4636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6447   -3.7870    1.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692   -2.9979   -0.0717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1554   -3.2823   -1.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212   -3.3643    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1750   -4.5440    1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397   -2.6671    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580   -1.5045   -0.6241 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9241   -1.7097   -1.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7696   -1.0517   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   -1.4558   -1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7355   -1.4358    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0310    0.9292   -1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2182    1.1160   -0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    1.7743    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0078    0.0866    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7474    0.7849    2.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6233   -0.9357    1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418    0.4483   -1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3861   -1.1048   -0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646    1.1440    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034   -0.6681    2.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653   -1.6289    1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5983    0.0158    2.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528    0.0373    0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372    3.6629   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617    3.3950    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975    2.3764    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769    3.5600    2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506    5.6329    3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502    7.7650    2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543    7.8194    0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746    5.7385   -0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1121    3.2712   -0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402   -0.1275   -3.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616    1.2841   -4.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083   -0.1982   -3.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4445   -1.1209   -1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3297    0.8004    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681   -0.1318    1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951    1.5378    1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4222    0.4390    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508   -1.4579    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9599   -1.0606    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4079   -2.5684   -2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4519   -2.6037   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8386   -1.0218   -1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0764   -4.1575   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562   -4.8159    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590   -4.8187    2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0089   -3.1459    2.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7505   -3.6693    2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030   -1.9480   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311   -3.5653   -1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773   -4.2831    2.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215   -5.3547    1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879   -4.9975    1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0377   -3.0344    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822   -1.3734   -0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585   -2.2062   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760   -0.7519   -2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8411   -2.2706   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  1  0
 40  8  1  0
 19 14  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  1
  4 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  1
  7 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  1
 12 58  1  6
 13 59  1  0
 13 60  1  0
 15 61  1  0
 16 62  1  0
 17 63  1  0
 18 64  1  0
 19 65  1  0
 20 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 26 71  1  6
 27 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  1
 29 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
 33 81  1  6
 34 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  6
 36 86  1  0
 38 87  1  0
 38 88  1  0
 38 89  1  0
 39 90  1  0
 40 91  1  6
 41 92  1  0
 41 93  1  0
 41 94  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       6.740  -0.925  -0.886  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.384   0.533  -0.782  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.242   0.660   0.280  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.859   0.115   1.528  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.029  -0.046  -0.251  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.831   0.009   0.609  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.001  -0.629   1.922  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.499  -0.191  -0.055  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.368   0.808  -1.003  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.471   1.587  -1.577  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.097   1.303  -2.788  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.220   2.801  -1.055  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.378   3.220   0.271  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.214   4.430   0.857  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.227   4.447   1.780  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.750   5.643   2.287  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.246   6.846   1.859  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.232   6.861   0.937  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.275   5.676   0.444  0.00  0.00           C+0
HETATM   20  N   UNK     0      -1.634   2.761  -0.985  0.00  0.00           N+0
HETATM   21  C   UNK     0      -2.608   2.188  -1.839  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.410   3.066  -2.443  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.893   0.816  -2.182  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.809   0.415  -3.657  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.287  -0.120  -1.329  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.509   0.068   0.101  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.329   0.579   0.891  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.980  -1.244   0.753  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.172  -0.978   1.503  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.346  -2.291  -0.171  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.577  -2.075  -1.022  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.697  -3.408  -0.325  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.478  -3.721   0.464  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.645  -3.787   1.928  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.269  -2.998  -0.072  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.155  -3.282  -1.461  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.021  -3.364   0.503  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.175  -4.544   1.403  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.140  -2.667   0.243  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.158  -1.504  -0.624  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.924  -1.710  -1.916  0.00  0.00           C+0
HETATM   42  H   UNK     0       7.770  -1.052  -1.316  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.054  -1.456  -1.562  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.736  -1.436   0.095  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.031   0.929  -1.739  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.218   1.116  -0.340  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.087   1.774   0.337  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.008   0.087   1.430  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.747   0.785   2.423  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.623  -0.936   1.752  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.842   0.448  -1.252  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.386  -1.105  -0.431  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.765   1.144   0.875  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.003  -0.668   2.500  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.465  -1.629   1.950  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.598   0.016   2.585  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.753   0.037   0.778  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.137   3.663  -1.740  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.462   3.395   0.093  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.298   2.376   1.022  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.677   3.560   2.179  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.551   5.633   3.015  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.650   7.765   2.252  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.154   7.819   0.609  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.075   5.739  -0.282  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.112   3.271  -0.150  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.740  -0.128  -3.931  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.762   1.284  -4.321  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.908  -0.198  -3.807  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.445  -1.121  -1.768  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.330   0.800   0.283  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.168  -0.132   1.776  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.495   1.538   1.362  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.422   0.439   0.295  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.251  -1.458   1.524  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.960  -1.061   0.935  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.408  -2.568  -2.018  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.452  -2.604  -0.582  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.839  -1.022  -1.108  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.076  -4.157  -1.082  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.256  -4.816   0.173  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.459  -4.819   2.378  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.009  -3.146   2.551  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.751  -3.669   2.152  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.503  -1.948  -0.010  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.031  -3.565  -1.771  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.077  -4.283   2.476  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.522  -5.355   1.100  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.188  -4.997   1.313  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.038  -3.034   0.720  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.082  -1.373  -0.999  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.258  -2.206  -2.695  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.176  -0.752  -2.409  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.841  -2.271  -1.762  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3   45   46                                             
CONECT    3    2    4    5   47                                             
CONECT    4    3   48   49   50                                             
CONECT    5    3    6   51   52                                             
CONECT    6    5    7    8   53                                             
CONECT    7    6   54   55   56                                             
CONECT    8    6    9   40   57                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   20   58                                             
CONECT   13   12   14   59   60                                             
CONECT   14   13   15   19                                                  
CONECT   15   14   16   61                                                  
CONECT   16   15   17   62                                                  
CONECT   17   16   18   63                                                  
CONECT   18   17   19   64                                                  
CONECT   19   18   14   65                                                  
CONECT   20   12   21   66                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23   67   68   69                                             
CONECT   25   23   26   70                                                  
CONECT   26   25   27   28   71                                             
CONECT   27   26   72   73   74                                             
CONECT   28   26   29   30   75                                             
CONECT   29   28   76                                                       
CONECT   30   28   31   32                                                  
CONECT   31   30   77   78   79                                             
CONECT   32   30   33   80                                                  
CONECT   33   32   34   35   81                                             
CONECT   34   33   82   83   84                                             
CONECT   35   33   36   37   85                                             
CONECT   36   35   86                                                       
CONECT   37   35   38   39                                                  
CONECT   38   37   87   88   89                                             
CONECT   39   37   40   90                                                  
CONECT   40   39   41    8   91                                             
CONECT   41   40   92   93   94                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    2                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55    7                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   34                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   38                                                            
CONECT   88   38                                                            
CONECT   89   38                                                            
CONECT   90   39                                                            
CONECT   91   40                                                            
CONECT   92   41                                                            
CONECT   93   41                                                            
CONECT   94   41                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  190    0
END

RDKit          3D

94 95  0  0  0  0  0  0  0  0999 V2000
    6.7398   -0.9246   -0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3843    0.5331   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2419    0.6603    0.2801 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8591    0.1148    1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0286   -0.0460   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310    0.0087    0.6086 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0007   -0.6291    1.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -0.1906   -0.0554 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3683    0.8075   -1.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    1.5871   -1.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0971    1.3030   -2.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200    2.8011   -1.0548 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3779    3.2198    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    4.4302    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    4.4474    1.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7504    5.6428    2.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455    6.8455    1.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322    6.8606    0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2754    5.6755    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344    2.7606   -0.9845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078    2.1875   -1.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098    3.0661   -2.4434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926    0.8162   -2.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090    0.4148   -3.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868   -0.1201   -1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5094    0.0684    0.1009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3294    0.5794    0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9804   -1.2445    0.7526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1723   -0.9784    1.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3459   -2.2908   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5771   -2.0752   -1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6970   -3.4083   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4782   -3.7208    0.4636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6447   -3.7870    1.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692   -2.9979   -0.0717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1554   -3.2823   -1.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212   -3.3643    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1750   -4.5440    1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397   -2.6671    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580   -1.5045   -0.6241 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9241   -1.7097   -1.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7696   -1.0517   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   -1.4558   -1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7355   -1.4358    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0310    0.9292   -1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2182    1.1160   -0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    1.7743    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0078    0.0866    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7474    0.7849    2.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6233   -0.9357    1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418    0.4483   -1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3861   -1.1048   -0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646    1.1440    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034   -0.6681    2.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653   -1.6289    1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5983    0.0158    2.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528    0.0373    0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372    3.6629   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617    3.3950    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975    2.3764    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769    3.5600    2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506    5.6329    3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502    7.7650    2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543    7.8194    0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746    5.7385   -0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1121    3.2712   -0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402   -0.1275   -3.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616    1.2841   -4.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083   -0.1982   -3.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4445   -1.1209   -1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3297    0.8004    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681   -0.1318    1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951    1.5378    1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4222    0.4390    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508   -1.4579    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9599   -1.0606    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4079   -2.5684   -2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4519   -2.6037   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8386   -1.0218   -1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0764   -4.1575   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562   -4.8159    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590   -4.8187    2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0089   -3.1459    2.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7505   -3.6693    2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030   -1.9480   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311   -3.5653   -1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773   -4.2831    2.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215   -5.3547    1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879   -4.9975    1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0377   -3.0344    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822   -1.3734   -0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585   -2.2062   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760   -0.7519   -2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8411   -2.2706   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  1  0
 40  8  1  0
 19 14  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  1
  4 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  1
  7 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  1
 12 58  1  6
 13 59  1  0
 13 60  1  0
 15 61  1  0
 16 62  1  0
 17 63  1  0
 18 64  1  0
 19 65  1  0
 20 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 26 71  1  6
 27 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  1
 29 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
 33 81  1  6
 34 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  6
 36 86  1  0
 38 87  1  0
 38 88  1  0
 38 89  1  0
 39 90  1  0
 40 91  1  6
 41 92  1  0
 41 93  1  0
 41 94  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₅H₅₃NO₅

Average Mass

567.8110 Da

Monoisotopic Mass

567.39237 Da

IUPAC Name

(3S,6Z,8S,9R,10Z,12S,13S,14Z,16S,17R)-3-benzyl-9,13-dihydroxy-6,8,10,12,14,16-hexamethyl-17-[(2S,4S)-4-methylhexan-2-yl]-1-oxa-4-azacycloheptadeca-6,10,14-triene-2,5-dione

Traditional Name

(3S,6Z,8S,9R,10Z,12S,13S,14Z,16S,17R)-3-benzyl-9,13-dihydroxy-6,8,10,12,14,16-hexamethyl-17-[(2S,4S)-4-methylhexan-2-yl]-1-oxa-4-azacycloheptadeca-6,10,14-triene-2,5-dione

CAS Registry Number

Not Available

SMILES

CC[C@H](C)C[C@H](C)[C@H]1OC(=O)[C@H](CC2=CC=CC=C2)NC(=O)\C(C)=C/[C@H](C)[C@@H](O)\C(C)=C/[C@H](C)[C@H](O)\C(C)=C/[C@@H]1C

InChI Identifier

InChI=1S/C35H53NO5/c1-10-21(2)16-26(7)33-27(8)18-24(5)31(37)22(3)17-23(4)32(38)25(6)19-28(9)34(39)36-30(35(40)41-33)20-29-14-12-11-13-15-29/h11-15,17-19,21-22,25-27,30-33,37-38H,10,16,20H2,1-9H3,(H,36,39)/b23-17-,24-18-,28-19-/t21-,22-,25-,26-,27-,30-,31-,32-,33+/m0/s1

InChI Key

GBWYSPYPUUAVKR-JVJHRFMISA-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
Metarhizium acridum	NPAtlas	22292922

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	5.57	ALOGPS
logP	6.98	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	12.03	ChemAxon
pKa (Strongest Basic)	-0.15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	95.86 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	168.09 m³·mol⁻¹	ChemAxon
Polarizability	65.93 Å³	ChemAxon
Number of Rings	2	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

Not Available

References

General References

Krasnoff SB, Englich U, Miller PG, Shuler ML, Glahn RP, Donzelli BG, Gibson DM: Metacridamides A and B, macrocycles from conidia of the entomopathogenic fungus Metarhizium acridum. J Nat Prod. 2012 Feb 24;75(2):175-80. doi: 10.1021/np2007044. Epub 2012 Jan 31. [PubMed:22292922 ]

Showing NP-Card for Metacridamide B (NP0010620)

MOL for NP0010620 (Metacridamide B)

3D MOL for NP0010620 (Metacridamide B)

3D SDF for NP0010620 (Metacridamide B)

3D-SDF for NP0010620 (Metacridamide B)

PDB for NP0010620 (Metacridamide B)

3D PDB for NP0010620 (Metacridamide B)

SMILES for NP0010620 (Metacridamide B)

INCHI for NP0010620 (Metacridamide B)

Structure for NP0010620 (Metacridamide B)

3D Structure for NP0010620 (Metacridamide B)