Np mrd loader

Showing NP-Card for AH-758 (NP0023011)

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Record Information
Version2.0
Created at2021-01-06 08:08:42 UTC
Updated at2021-07-15 17:40:35 UTC
NP-MRD IDNP0023011
Secondary Accession NumbersNone
Natural Product Identification
Common NameAH-758
Provided ByNPAtlasNPAtlas Logo
Description AH-758 is found in Streptomyces and Streptomyces sp. No.758. AH-758 was first documented in 1995 (PMID: 8557562). Based on a literature review very few articles have been published on 1-(2-hydroxy-3H-pyrrol-5-yl)methyl 2-{3-hydroxy-4-[(4Z,6Z,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-2-methoxy-5-methyl-6-(propan-2-yl)oxan-4-yl (2E)-but-2-enedioate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0023011 (AH-758)


  Mrv1652307042108123D          

126128  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0023011 (AH-758)

     RDKit          3D

126128  0  0  0  0  0  0  0  0999 V2000
   -5.2049   -2.9627    3.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0599   -3.5618    0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7130   -3.0492   -1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0023011 (AH-758)


  Mrv1652307042108123D          

126128  0  0  0  0            999 V2000
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   12.9912   -3.1030   -2.0808 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1044   -1.6484   -2.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9835   -0.8787   -1.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0289   -1.2745   -3.1284 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0969    2.1540    1.4131 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4034    1.9248    2.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998    3.1449    1.1161 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4225    4.5328    1.4725 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7588    4.7846    2.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    5.5109    1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263    2.8432    1.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7134   -0.7932    0.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463   -2.0926    0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8512   -2.8671    0.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3242   -1.8738    3.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0905   -3.3951    4.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6108   -4.3555    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0538   -4.0255   -2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569   -5.4706   -1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9608   -3.1915   -2.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3736   -1.8913    0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3422   -3.4013   -1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4636   -4.1972   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9169   -0.6488   -3.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6216    1.9350   -1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2260    1.1989    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5074    1.1539    2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9998   -0.9389   -1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4628    3.5288    0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3084   -0.5180    3.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3334   -1.9169   -5.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4838   -4.5189   -2.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9465    3.1490   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8771    5.9042    3.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930    6.5581    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0023011

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])([C@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)\C(OC([H])([H])[H])=C(\[H])/C(=C([H])\[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])\C(=C(\[H])/C(/[H])=C([H])\[C@@]1([H])OC([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]1(OC([H])([H])[H])O[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C(=O)OC([H])([H])C2=C([H])C([H])([H])C(=O)N2[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H67NO13/c1-25(2)42-30(7)36(57-39(49)19-18-38(48)56-24-33-16-17-37(47)46-33)23-45(55-12,59-42)32(9)41(51)31(8)43-34(53-10)15-13-14-26(3)20-28(5)40(50)29(6)21-27(4)22-35(54-11)44(52)58-43/h13-16,18-19,21-22,25,28-32,34,36,40-43,50-51H,17,20,23-24H2,1-12H3,(H,46,47)/b15-13-,19-18+,26-14-,27-21-,35-22+/t28-,29+,30+,31+,32+,34-,36-,40-,41+,42+,43+,45-/m1/s1

> <INCHI_KEY>
DHGOLDVSUHASSH-HQVUNUDQSA-N

> <FORMULA>
C45H67NO13

> <MOLECULAR_WEIGHT>
830.025

> <EXACT_MASS>
829.461241221

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
91.81103675620189

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,5S,6S)-2-[(4S)-3-hydroxy-4-[(2S,3R,4Z,6Z,9R,10R,11S,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-(propan-2-yl)oxan-4-yl 1-(5-oxo-4,5-dihydro-1H-pyrrol-2-yl)methyl (2E)-but-2-enedioate

> <ALOGPS_LOGP>
5.30

> <JCHEM_LOGP>
5.937143167999999

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.43308328063036

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.526122011633706

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7342954610491886

> <JCHEM_POLAR_SURFACE_AREA>
185.38

> <JCHEM_REFRACTIVITY>
226.61580000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5S,6S)-2-[(4S)-3-hydroxy-4-[(2S,3R,4Z,6Z,9R,10R,11S,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-6-isopropyl-2-methoxy-5-methyloxan-4-yl 1-(5-oxo-1,4-dihydropyrrol-2-yl)methyl (2E)-but-2-enedioate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0023011 (AH-758)

     RDKit          3D

126128  0  0  0  0  0  0  0  0999 V2000
   -5.2049   -2.9627    3.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0971   -3.3596    2.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0701   -2.9842    0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0599   -3.5618    0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5967   -3.6241   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8952   -4.5313   -2.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7130   -3.0492   -1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6865   -2.2149   -0.7812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8806   -3.2321   -0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3080   -1.1743   -1.6845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4547   -1.0344   -2.8069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6755    0.1346   -1.1810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6581    0.8217   -2.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5212    1.1329   -0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7032    0.5306    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2933    0.6127    1.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5138   -0.0438    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666   -0.2016   -1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070    0.3675   -1.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8972    1.3116   -0.5464 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7076    2.3956   -0.3463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505    3.6038   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490    0.5142    0.7718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4602    1.0264    1.5218 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0023011 (AH-758)

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      -5.205  -2.963   3.107  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.097  -3.360   2.328  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.070  -2.984   0.919  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.060  -3.562   0.260  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.597  -3.624  -1.070  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.895  -4.531  -2.119  0.00  0.00           C+0
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HETATM    8  C   UNK     0      -7.686  -2.215  -0.781  0.00  0.00           C+0
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HETATM   62  H   UNK     0      -5.090  -3.395   4.121  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.611  -4.356   0.963  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.680  -4.823  -2.895  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.054  -4.026  -2.605  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.557  -5.471  -1.725  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.961  -3.192  -2.610  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.374  -1.891   0.197  0.00  0.00           H+0
HETATM   69  H   UNK     0      -9.342  -3.401  -1.546  0.00  0.00           H+0
HETATM   70  H   UNK     0      -8.464  -4.197  -0.213  0.00  0.00           H+0
HETATM   71  H   UNK     0      -9.626  -2.779   0.098  0.00  0.00           H+0
HETATM   72  H   UNK     0      -9.240  -1.623  -2.164  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.917  -0.649  -3.574  0.00  0.00           H+0
HETATM   74  H   UNK     0      -9.178   0.021  -0.182  0.00  0.00           H+0
HETATM   75  H   UNK     0      -9.622   1.935  -1.922  0.00  0.00           H+0
HETATM   76  H   UNK     0      -9.460   0.603  -3.166  0.00  0.00           H+0
HETATM   77  H   UNK     0     -10.680   0.505  -1.796  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.939   2.074  -0.500  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.937   1.353  -1.784  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.226   1.199   1.607  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.507   1.154   2.216  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.388  -0.394   2.061  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.255  -0.511   1.075  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.000  -0.939  -1.933  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.180   0.154  -2.437  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.975   1.593  -0.993  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.894   4.387  -0.565  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.915   3.629  -1.840  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.231   3.809  -0.154  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.520   0.902   1.408  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.522   2.058   1.861  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.195  -0.873   2.604  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.470   0.235   3.245  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.754   0.563   3.559  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.348   0.933  -0.224  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.081  -1.044  -0.033  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.564   2.040   2.326  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.070   2.801  -0.339  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.463   3.529   0.083  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.022   3.745   1.161  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.868  -0.735   3.889  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.609  -1.244   2.202  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.308  -0.518   3.170  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.844  -0.020  -0.005  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.973   1.627  -0.591  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.496   0.169   1.684  0.00  0.00           H+0
HETATM  107  H   UNK     0       7.634  -2.394  -0.223  0.00  0.00           H+0
HETATM  108  H   UNK     0       7.156  -0.215  -2.275  0.00  0.00           H+0
HETATM  109  H   UNK     0       9.670  -3.414  -4.536  0.00  0.00           H+0
HETATM  110  H   UNK     0      10.333  -1.917  -5.324  0.00  0.00           H+0
HETATM  111  H   UNK     0      11.484  -4.519  -2.968  0.00  0.00           H+0
HETATM  112  H   UNK     0      12.827  -3.362  -0.996  0.00  0.00           H+0
HETATM  113  H   UNK     0      13.864  -3.647  -2.485  0.00  0.00           H+0
HETATM  114  H   UNK     0      11.813  -0.313  -3.457  0.00  0.00           H+0
HETATM  115  H   UNK     0       6.037   2.470   0.896  0.00  0.00           H+0
HETATM  116  H   UNK     0       4.661   2.318   3.562  0.00  0.00           H+0
HETATM  117  H   UNK     0       5.319   0.793   3.000  0.00  0.00           H+0
HETATM  118  H   UNK     0       6.457   2.135   3.149  0.00  0.00           H+0
HETATM  119  H   UNK     0       3.946   3.149  -0.014  0.00  0.00           H+0
HETATM  120  H   UNK     0       5.264   4.884   0.810  0.00  0.00           H+0
HETATM  121  H   UNK     0       3.940   4.511   3.602  0.00  0.00           H+0
HETATM  122  H   UNK     0       5.751   4.384   3.173  0.00  0.00           H+0
HETATM  123  H   UNK     0       4.877   5.904   3.096  0.00  0.00           H+0
HETATM  124  H   UNK     0       3.593   6.558   1.313  0.00  0.00           H+0
HETATM  125  H   UNK     0       2.963   5.390   0.070  0.00  0.00           H+0
HETATM  126  H   UNK     0       2.433   5.232   1.766  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   58                                                  
CONECT    4    3    5   63                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   64   65   66                                             
CONECT    7    5    8   67                                                  
CONECT    8    7    9   10   68                                             
CONECT    9    8   69   70   71                                             
CONECT   10    8   11   12   72                                             
CONECT   11   10   73                                                       
CONECT   12   10   13   14   74                                             
CONECT   13   12   75   76   77                                             
CONECT   14   12   15   78   79                                             
CONECT   15   14   16   17                                                  
CONECT   16   15   80   81   82                                             
CONECT   17   15   18   83                                                  
CONECT   18   17   19   84                                                  
CONECT   19   18   20   85                                                  
CONECT   20   19   21   23   86                                             
CONECT   21   20   22                                                       
CONECT   22   21   87   88   89                                             
CONECT   23   20   24   57   90                                             
CONECT   24   23   25   26   91                                             
CONECT   25   24   92   93   94                                             
CONECT   26   24   27   28   95                                             
CONECT   27   26   96                                                       
CONECT   28   26   29   30   97                                             
CONECT   29   28   98   99  100                                             
CONECT   30   28   31   33   56                                             
CONECT   31   30   32                                                       
CONECT   32   31  101  102  103                                             
CONECT   33   30   34  104  105                                             
CONECT   34   33   35   50  106                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39  107                                                  
CONECT   39   38   40  108                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44  109  110                                             
CONECT   44   43   45   49                                                  
CONECT   45   44   46  111                                                  
CONECT   46   45   47  112  113                                             
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   44  114                                                  
CONECT   50   34   51   52  115                                             
CONECT   51   50  116  117  118                                             
CONECT   52   50   53   56  119                                             
CONECT   53   52   54   55  120                                             
CONECT   54   53  121  122  123                                             
CONECT   55   53  124  125  126                                             
CONECT   56   52   30                                                       
CONECT   57   23   58                                                       
CONECT   58   57   59    3                                                  
CONECT   59   58                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    4                                                            
CONECT   64    6                                                            
CONECT   65    6                                                            
CONECT   66    6                                                            
CONECT   67    7                                                            
CONECT   68    8                                                            
CONECT   69    9                                                            
CONECT   70    9                                                            
CONECT   71    9                                                            
CONECT   72   10                                                            
CONECT   73   11                                                            
CONECT   74   12                                                            
CONECT   75   13                                                            
CONECT   76   13                                                            
CONECT   77   13                                                            
CONECT   78   14                                                            
CONECT   79   14                                                            
CONECT   80   16                                                            
CONECT   81   16                                                            
CONECT   82   16                                                            
CONECT   83   17                                                            
CONECT   84   18                                                            
CONECT   85   19                                                            
CONECT   86   20                                                            
CONECT   87   22                                                            
CONECT   88   22                                                            
CONECT   89   22                                                            
CONECT   90   23                                                            
CONECT   91   24                                                            
CONECT   92   25                                                            
CONECT   93   25                                                            
CONECT   94   25                                                            
CONECT   95   26                                                            
CONECT   96   27                                                            
CONECT   97   28                                                            
CONECT   98   29                                                            
CONECT   99   29                                                            
CONECT  100   29                                                            
CONECT  101   32                                                            
CONECT  102   32                                                            
CONECT  103   32                                                            
CONECT  104   33                                                            
CONECT  105   33                                                            
CONECT  106   34                                                            
CONECT  107   38                                                            
CONECT  108   39                                                            
CONECT  109   43                                                            
CONECT  110   43                                                            
CONECT  111   45                                                            
CONECT  112   46                                                            
CONECT  113   46                                                            
CONECT  114   49                                                            
CONECT  115   50                                                            
CONECT  116   51                                                            
CONECT  117   51                                                            
CONECT  118   51                                                            
CONECT  119   52                                                            
CONECT  120   53                                                            
CONECT  121   54                                                            
CONECT  122   54                                                            
CONECT  123   54                                                            
CONECT  124   55                                                            
CONECT  125   55                                                            
CONECT  126   55                                                            
MASTER        0    0    0    0    0    0    0    0  126    0  256    0
END
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3D PDB for NP0023011 (AH-758)

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SMILES for NP0023011 (AH-758)
[H]O[C@@]([H])([C@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)\C(OC([H])([H])[H])=C(\[H])/C(=C([H])\[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])\C(=C(\[H])/C(/[H])=C([H])\[C@@]1([H])OC([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]1(OC([H])([H])[H])O[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C(=O)OC([H])([H])C2=C([H])C([H])([H])C(=O)N2[H])C1([H])[H]
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INCHI for NP0023011 (AH-758)
InChI=1S/C45H67NO13/c1-25(2)42-30(7)36(57-39(49)19-18-38(48)56-24-33-16-17-37(47)46-33)23-45(55-12,59-42)32(9)41(51)31(8)43-34(53-10)15-13-14-26(3)20-28(5)40(50)29(6)21-27(4)22-35(54-11)44(52)58-43/h13-16,18-19,21-22,25,28-32,34,36,40-43,50-51H,17,20,23-24H2,1-12H3,(H,46,47)/b15-13-,19-18+,26-14-,27-21-,35-22+/t28-,29+,30+,31+,32+,34-,36-,40-,41+,42+,43+,45-/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
1-(2-Hydroxy-3H-pyrrol-5-yl)methyl 2-{3-hydroxy-4-[(4Z,6Z,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-2-methoxy-5-methyl-6-(propan-2-yl)oxan-4-yl (2E)-but-2-enedioic acidGenerator
Chemical FormulaC45H67NO13
Average Mass830.0250 Da
Monoisotopic Mass829.46124 Da
IUPAC Name(2R,4R,5S,6S)-2-[(4S)-3-hydroxy-4-[(2S,3R,4Z,6Z,9R,10R,11S,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-(propan-2-yl)oxan-4-yl 1-(5-oxo-4,5-dihydro-1H-pyrrol-2-yl)methyl (2E)-but-2-enedioate
Traditional Name(2R,4R,5S,6S)-2-[(4S)-3-hydroxy-4-[(2S,3R,4Z,6Z,9R,10R,11S,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-6-isopropyl-2-methoxy-5-methyloxan-4-yl 1-(5-oxo-1,4-dihydropyrrol-2-yl)methyl (2E)-but-2-enedioate
CAS Registry NumberNot Available
SMILES
COC1\C=C/C=C(C)\CC(C)C(O)C(C)\C=C(\C)/C=C(OC)\C(=O)OC1C(C)C(O)C(C)C1(CC(OC(=O)\C=C\C(=O)OCC2=CCC(=O)N2)C(C)C(O1)C(C)C)OC
InChI Identifier
InChI=1S/C45H67NO13/c1-25(2)42-30(7)36(57-39(49)19-18-38(48)56-24-33-16-17-37(47)46-33)23-45(55-12,59-42)32(9)41(51)31(8)43-34(53-10)15-13-14-26(3)20-28(5)40(50)29(6)21-27(4)22-35(54-11)44(52)58-43/h13-16,18-19,21-22,25,28-32,34,36,40-43,50-51H,17,20,23-24H2,1-12H3,(H,46,47)/b15-13-,19-18+,26-14-,27-21-,35-22+
InChI KeyDHGOLDVSUHASSH-HQVUNUDQSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
StreptomycesNPAtlas
Streptomyces sp. No.758Bacteria
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.3ALOGPS
logP5.94ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)11.53ChemAxon
pKa (Strongest Basic)-0.73ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area185.38 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity226.62 m³·mol⁻¹ChemAxon
Polarizability91.81 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA014471  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101687300  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Uyeda M, Kondo KI, Ito A, Yokomizo K, Kido Y: A new antiherpetic agent produced by Streptomyces sp. strain no. 758. J Antibiot (Tokyo). 1995 Nov;48(11):1234-9. doi: 10.7164/antibiotics.48.1234. [PubMed:8557562  ]