NP-MRD: Showing NP-Card for Amidepsine A (NP0022285)

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Record Information

Version

2.0

Created at

2021-01-06 07:29:46 UTC

Updated at

2021-07-15 17:38:37 UTC

NP-MRD ID

NP0022285

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Amidepsine A

Provided By

NPAtlas

Description

Amidepsine A is found in Humicola. Based on a literature review very few articles have been published on Amidepsine A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105223D          

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  Mrv1652306242105223D          

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    6.7154    2.2948    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6276   -0.0571   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1816    0.0367   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167    0.4542   -1.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4429   -0.3404    0.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575   -0.2421    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662   -1.3393    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922   -1.2866    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3477   -0.1045    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1043   -0.0763    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5206    0.6706   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5153   -1.1537    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5100    2.1803    1.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2257   -1.2323   -0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4425   -2.3116   -1.2529 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5998   -1.3000   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0682    1.0917    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2980    1.7652    0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    3.1148    0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5097    2.1897    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7829    2.4979   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8933   -2.2586   -0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -2.2571   -1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3684   -2.9021    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294   -3.2642   -0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170    1.6089   -1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4156    2.5016   -2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8923    1.9072   -2.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2106    0.7481   -2.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9686    0.6016   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2497   -1.7908   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2328   -1.5944    1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6266   -1.0480    0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6922    0.4886    1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9314   -0.3836    3.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064    0.1381    2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424    2.3938    1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052    1.7330    1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2215   -4.0646   -2.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2073   -4.1261   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9281   -3.3710   -2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1026   -2.1918   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7 38  1  0  0  0  0
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  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  4 45  1  0  0  0  0
  6 46  1  0  0  0  0
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 40 68  1  0  0  0  0
 40 69  1  0  0  0  0
 41 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022285

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)C1=C(C([H])=C(OC(=O)C2=C(C([H])=C(OC(=O)C3=C(C([H])=C(OC([H])([H])[H])C([H])=C3OC([H])([H])[H])C([H])([H])[H])C([H])=C2O[H])C([H])([H])[H])C([H])=C1O[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H29NO11/c1-13-8-18(10-20(31)23(13)26(33)30-16(4)27(34)35)40-28(36)24-14(2)9-19(11-21(24)32)41-29(37)25-15(3)7-17(38-5)12-22(25)39-6/h7-12,16,31-32H,1-6H3,(H,30,33)(H,34,35)/t16-/m0/s1

> <INCHI_KEY>
XQGKRCPZJSNFEL-UHFFFAOYSA-N

> <FORMULA>
C29H29NO11

> <MOLECULAR_WEIGHT>
567.547

> <EXACT_MASS>
567.174060758

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
56.3889094126105

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({4-[4-(2,4-dimethoxy-6-methylbenzoyloxy)-2-hydroxy-6-methylbenzoyloxy]-2-hydroxy-6-methylphenyl}formamido)propanoic acid

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
6.334971545333332

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.779969319082109

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1190603719814702

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6117879071732797

> <JCHEM_POLAR_SURFACE_AREA>
177.92

> <JCHEM_REFRACTIVITY>
146.2292

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({4-[4-(2,4-dimethoxy-6-methylbenzoyloxy)-2-hydroxy-6-methylbenzoyloxy]-2-hydroxy-6-methylphenyl}formamido)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 72  0  0  0  0  0  0  0  0999 V2000
   11.4795    0.7894    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7584   -0.3313   -0.2389 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3818   -0.2523   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7457    0.9014    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3524    1.0237    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7154    2.2948    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6276   -0.0571   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1816    0.0367   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167    0.4542   -1.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4429   -0.3404    0.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575   -0.2421    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662   -1.3393    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922   -1.2866    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691   -2.4741   -0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477   -0.1045    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1043   -0.0763    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -1.1027   -0.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267    0.9802    0.6151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3132    0.8803    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896    1.2480   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2358    1.1900   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7960    1.6048   -2.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0975    0.7302    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5206    0.6706   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9282    1.0458   -1.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5165    0.2341    0.6492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9222    0.2302    0.2278 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5153   -1.1537    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7184    1.1133    1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1978    1.7361    2.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0736    1.2385    0.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5173    0.3627    1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2979   -0.1020    2.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1371    0.4333    1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459    0.9860    0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100    2.1803    1.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    0.9056    0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2257   -1.2323   -0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4425   -2.3116   -1.2529 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9971   -3.5194   -1.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5998   -1.3000   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0682    1.0917    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5699    0.6030    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828    1.6334   -0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2980    1.7652    0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    3.1148    0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5097    2.1897    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7829    2.4979   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8933   -2.2586   -0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -2.2571   -1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3684   -2.9021    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294   -3.2642   -0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170    1.6089   -1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4156    2.5016   -2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8923    1.9072   -2.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2106    0.7481   -2.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3089   -0.0903    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9686    0.6016   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2497   -1.7908   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2328   -1.5944    1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6266   -1.0480    0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6922    0.4886    1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9314   -0.3836    3.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064    0.1381    2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424    2.3938    1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052    1.7330    1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2215   -4.0646   -2.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2073   -4.1261   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9281   -3.3710   -2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1026   -2.1918   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
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 16 18  1  0
 18 19  1  0
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 29 30  2  0
 29 31  1  0
 23 32  1  0
 32 33  1  0
 32 34  2  0
 15 35  1  0
 35 36  1  0
 35 37  2  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  2  0
 41  3  1  0
 37 11  1  0
 34 19  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
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  6 46  1  0
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 27 58  1  6
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 36 65  1  0
 37 66  1  0
 40 67  1  0
 40 68  1  0
 40 69  1  0
 41 70  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      11.479   0.789   0.227  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.758  -0.331  -0.239  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.382  -0.252  -0.296  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.746   0.901   0.096  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.352   1.024   0.054  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.715   2.295   0.491  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.628  -0.057  -0.396  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.182   0.037  -0.452  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.617   0.454  -1.482  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.443  -0.340   0.644  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.058  -0.242   0.567  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.366  -1.339   0.102  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.992  -1.287   0.009  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.269  -2.474  -0.493  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.348  -0.105   0.397  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.104  -0.076   0.289  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.739  -1.103  -0.146  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.927   0.980   0.615  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.313   0.880   0.465  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.890   1.248  -0.728  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.236   1.190  -0.981  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.796   1.605  -2.299  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.098   0.730   0.023  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.521   0.671  -0.250  0.00  0.00           C+0
HETATM   25  O   UNK     0      -7.928   1.046  -1.411  0.00  0.00           O+0
HETATM   26  N   UNK     0      -8.517   0.234   0.649  0.00  0.00           N+0
HETATM   27  C   UNK     0      -9.922   0.230   0.228  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.515  -1.154   0.306  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.718   1.113   1.112  0.00  0.00           C+0
HETATM   30  O   UNK     0     -10.198   1.736   2.057  0.00  0.00           O+0
HETATM   31  O   UNK     0     -12.074   1.238   0.870  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.517   0.363   1.217  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.298  -0.102   2.260  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.137   0.433   1.446  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.046   0.986   0.860  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.510   2.180   1.261  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.444   0.906   0.945  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.226  -1.232  -0.799  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.442  -2.312  -1.253  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.997  -3.519  -1.671  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.600  -1.300  -0.738  0.00  0.00           C+0
HETATM   42  H   UNK     0      11.068   1.092   1.212  0.00  0.00           H+0
HETATM   43  H   UNK     0      12.570   0.603   0.266  0.00  0.00           H+0
HETATM   44  H   UNK     0      11.283   1.633  -0.471  0.00  0.00           H+0
HETATM   45  H   UNK     0       9.298   1.765   0.455  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.452   3.115   0.399  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.510   2.190   1.580  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.783   2.498  -0.082  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.893  -2.259  -0.198  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.240  -2.257  -1.457  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.368  -2.902   0.288  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.029  -3.264  -0.775  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.217   1.609  -1.518  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.416   2.502  -2.258  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.892   1.907  -2.928  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.211   0.748  -2.858  0.00  0.00           H+0
HETATM   57  H   UNK     0      -8.309  -0.090   1.609  0.00  0.00           H+0
HETATM   58  H   UNK     0      -9.969   0.602  -0.812  0.00  0.00           H+0
HETATM   59  H   UNK     0     -10.250  -1.791  -0.560  0.00  0.00           H+0
HETATM   60  H   UNK     0     -10.233  -1.594   1.271  0.00  0.00           H+0
HETATM   61  H   UNK     0     -11.627  -1.048   0.318  0.00  0.00           H+0
HETATM   62  H   UNK     0     -12.692   0.489   1.133  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.931  -0.384   3.150  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.706   0.138   2.393  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.442   2.394   1.263  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.005   1.733   1.299  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.221  -4.065  -2.252  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.207  -4.126  -0.759  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.928  -3.371  -2.220  0.00  0.00           H+0
HETATM   70  H   UNK     0       9.103  -2.192  -1.040  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5   45                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   46   47   48                                             
CONECT    7    5    8   38                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   37                                                  
CONECT   12   11   13   49                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   50   51   52                                             
CONECT   15   13   16   35                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   34                                                  
CONECT   20   19   21   53                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   54   55   56                                             
CONECT   23   21   24   32                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   57                                                  
CONECT   27   26   28   29   58                                             
CONECT   28   27   59   60   61                                             
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   62                                                       
CONECT   32   23   33   34                                                  
CONECT   33   32   63                                                       
CONECT   34   32   19   64                                                  
CONECT   35   15   36   37                                                  
CONECT   36   35   65                                                       
CONECT   37   35   11   66                                                  
CONECT   38    7   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39   67   68   69                                             
CONECT   41   38    3   70                                                  
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    4                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    6                                                            
CONECT   49   12                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   20                                                            
CONECT   54   22                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   26                                                            
CONECT   58   27                                                            
CONECT   59   28                                                            
CONECT   60   28                                                            
CONECT   61   28                                                            
CONECT   62   31                                                            
CONECT   63   33                                                            
CONECT   64   34                                                            
CONECT   65   36                                                            
CONECT   66   37                                                            
CONECT   67   40                                                            
CONECT   68   40                                                            
CONECT   69   40                                                            
CONECT   70   41                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  144    0
END

RDKit          3D

70 72  0  0  0  0  0  0  0  0999 V2000
   11.4795    0.7894    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4429   -0.3404    0.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575   -0.2421    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9922   -1.2866    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691   -2.4741   -0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477   -0.1045    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1043   -0.0763    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -1.1027   -0.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4425   -2.3116   -1.2529 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9971   -3.5194   -1.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5998   -1.3000   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0682    1.0917    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5699    0.6030    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828    1.6334   -0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2980    1.7652    0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    3.1148    0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2106    0.7481   -2.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3089   -0.0903    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9686    0.6016   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.6922    0.4886    1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9314   -0.3836    3.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064    0.1381    2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424    2.3938    1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052    1.7330    1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2215   -4.0646   -2.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2073   -4.1261   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9281   -3.3710   -2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1026   -2.1918   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
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 21 23  2  0
 23 24  1  0
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 27 28  1  0
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 29 30  2  0
 29 31  1  0
 23 32  1  0
 32 33  1  0
 32 34  2  0
 15 35  1  0
 35 36  1  0
 35 37  2  0
  7 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  2  0
 41  3  1  0
 37 11  1  0
 34 19  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  6 46  1  0
  6 47  1  0
  6 48  1  0
 12 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 20 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 26 57  1  0
 27 58  1  6
 28 59  1  0
 28 60  1  0
 28 61  1  0
 31 62  1  0
 33 63  1  0
 34 64  1  0
 36 65  1  0
 37 66  1  0
 40 67  1  0
 40 68  1  0
 40 69  1  0
 41 70  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-Hydroxy-4-((2-hydroxy-4-((2,4-dimethoxy-6-methylbenzoyl)oxy)-6-methylbenzoyl)oxy)6-methylbenzoic acid N-alanine amide	MeSH
2-[({4-[4-(2,4-dimethoxy-6-methylbenzoyloxy)-2-hydroxy-6-methylbenzoyloxy]-2-hydroxy-6-methylphenyl}(hydroxy)methylidene)amino]propanoate	Generator

Chemical Formula

C₂₉H₂₉NO₁₁

Average Mass

567.5470 Da

Monoisotopic Mass

567.17406 Da

IUPAC Name

2-({4-[4-(2,4-dimethoxy-6-methylbenzoyloxy)-2-hydroxy-6-methylbenzoyloxy]-2-hydroxy-6-methylphenyl}formamido)propanoic acid

Traditional Name

2-({4-[4-(2,4-dimethoxy-6-methylbenzoyloxy)-2-hydroxy-6-methylbenzoyloxy]-2-hydroxy-6-methylphenyl}formamido)propanoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(OC)=C(C(=O)OC2=CC(O)=C(C(=O)OC3=CC(O)=C(C(=O)NC(C)C(O)=O)C(C)=C3)C(C)=C2)C(C)=C1

InChI Identifier

InChI=1S/C29H29NO11/c1-13-8-18(10-20(31)23(13)26(33)30-16(4)27(34)35)40-28(36)24-14(2)9-19(11-21(24)32)41-29(37)25-15(3)7-17(38-5)12-22(25)39-6/h7-12,16,31-32H,1-6H3,(H,30,33)(H,34,35)

InChI Key

XQGKRCPZJSNFEL-UHFFFAOYSA-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
Humicola	NPAtlas	7592058

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
Hippuric acid or derivatives
Hippuric acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
O-hydroxybenzoic acid ester
Alanine or derivatives
O-methoxybenzoic acid or derivatives
P-methoxybenzoic acid or derivatives
Alpha-amino acid or derivatives
Benzoate ester
Phenol ester
M-dimethoxybenzene
Dimethoxybenzene
Salicylamide
Salicylic acid or derivatives
O-toluamide
Toluamide
Benzoic acid or derivatives
Benzamide
Phenol ether
Methoxybenzene
M-cresol
Phenoxy compound
Anisole
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Toluene
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
Ether
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.27	ALOGPS
logP	6.33	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	3.12	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	177.92 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	146.23 m³·mol⁻¹	ChemAxon
Polarizability	56.39 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA017173

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016572

Chemspider ID

8275015

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10099481

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Amidepsine A (NP0022285)

MOL for NP0022285 (Amidepsine A)

3D MOL for NP0022285 (Amidepsine A)

3D SDF for NP0022285 (Amidepsine A)

3D-SDF for NP0022285 (Amidepsine A)

PDB for NP0022285 (Amidepsine A)

3D PDB for NP0022285 (Amidepsine A)

SMILES for NP0022285 (Amidepsine A)

INCHI for NP0022285 (Amidepsine A)

Structure for NP0022285 (Amidepsine A)

3D Structure for NP0022285 (Amidepsine A)