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Showing NP-Card for Prenylagaramide B (NP0001641)

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Record Information
Version2.0
Created at2020-09-23 01:59:48 UTC
Updated at2021-08-10 02:55:56 UTC
NP-MRD IDNP0001641
Secondary Accession NumbersNone
Natural Product Identification
Common NamePrenylagaramide B
Provided ByNPAtlasNPAtlas Logo
Description Prenylagaramide B is found in Oscillatoria and Oscillatoria agardhii. Based on a literature review very few articles have been published on 2-[(3S,6S,9S,15S,18S,21S,24S)-6-[(2S)-butan-2-yl]-5,8,17,20,23-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-21-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-18-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]Heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidic acid.
Structure
Data?1628564156
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0001641 (Prenylagaramide B)


  Mrv1652307012117043D          

135139  0  0  0  0            999 V2000
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 60130  1  6  0  0  0
 61131  1  0  0  0  0
 61132  1  0  0  0  0
 63133  1  0  0  0  0
 63134  1  0  0  0  0
 65135  1  0  0  0  0
M  END
Download

3D MOL for NP0001641 (Prenylagaramide B)

     RDKit          3D

135139  0  0  0  0  0  0  0  0999 V2000
   -5.9325    2.3785    1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9909    2.1450   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534    2.4038   -1.2431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1205    2.1357   -2.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212    1.6584   -0.9229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4956    0.2359   -1.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3265   -0.8432   -0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9521   -2.6840    0.7775 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7706   -3.1481    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -3.2484    1.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0214   -8.4876    0.7466 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1537   -2.3510   -3.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4134   -3.7896   -1.2081 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1743   -4.7833   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7001   -4.6564   -2.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815   -1.0129    0.0293 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0001   -0.2569    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6404    1.0826   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8990    2.3932    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0209    3.0454   -0.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9774    1.6126   -0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2469    0.4913   -0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1079   -0.5493   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
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 63134  1  0
 65135  1  0
M  END
Download

3D SDF for NP0001641 (Prenylagaramide B)


  Mrv1652307012117043D          

135139  0  0  0  0            999 V2000
   -5.9325    2.3785    1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9909    2.1450   -0.4437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7534    2.4038   -1.2431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1205    2.1357   -2.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212    1.6584   -0.9229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4956    0.2359   -1.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3265   -0.8432   -0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8063   -1.3223   -1.9660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8110   -1.5977    0.3076 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1450   -0.8646    1.5623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9644   -1.8574    2.6976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6837   -3.1333    1.9867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9521   -2.6840    0.7775 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7706   -3.1481    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -3.2484    1.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663   -3.5587   -1.1562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9983   -5.0023   -1.1046 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0001641

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N(C1=O)C([H])([H])C([H])([H])C3([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C49H68N8O10/c1-7-30(6)42-47(64)54-38(27-41(50)59)49(66)56-21-8-10-39(56)45(62)52-36(25-32-14-18-34(19-15-32)67-23-20-28(2)3)44(61)51-35(24-29(4)5)43(60)53-37(26-31-12-16-33(58)17-13-31)48(65)57-22-9-11-40(57)46(63)55-42/h12-20,29-30,35-40,42,58H,7-11,21-27H2,1-6H3,(H2,50,59)(H,51,61)(H,52,62)(H,53,60)(H,54,64)(H,55,63)/t30-,35-,36-,37-,38-,39-,40-,42-/m0/s1

> <INCHI_KEY>
FLMLQOUFYRJGJD-XANOLGTJSA-N

> <FORMULA>
C49H68N8O10

> <MOLECULAR_WEIGHT>
929.129

> <EXACT_MASS>
928.505840422

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
100.23194256178365

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3S,6S,9S,15S,18S,21S,24S)-6-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-21-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-18-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0^{9,13}]heptacosan-3-yl]acetamide

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.1397799306666667

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.569334622365103

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.49955097692771

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331588857452

> <JCHEM_POLAR_SURFACE_AREA>
258.67

> <JCHEM_REFRACTIVITY>
248.3881000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3S,6S,9S,15S,18S,21S,24S)-6-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-21-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-18-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0^{9,13}]heptacosan-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0001641 (Prenylagaramide B)

     RDKit          3D

135139  0  0  0  0  0  0  0  0999 V2000
   -5.9325    2.3785    1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9909    2.1450   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534    2.4038   -1.2431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1205    2.1357   -2.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212    1.6584   -0.9229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4956    0.2359   -1.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3265   -0.8432   -0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8063   -1.3223   -1.9660 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1450   -0.8646    1.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9644   -1.8574    2.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7706   -3.1481    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -3.2484    1.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6681   -2.6653   -1.9213 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1537   -2.3510   -3.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576   -1.9444   -0.9848 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5012   -3.0033   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134   -3.7896   -1.2081 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.7001   -4.6564   -2.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815   -1.0129    0.0293 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0001   -0.2569    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961   -0.1838    2.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0001641 (Prenylagaramide B)

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      -5.933   2.378   1.013  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.991   2.145  -0.444  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.753   2.404  -1.243  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.120   2.136  -2.750  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.521   1.658  -0.923  0.00  0.00           C+0
HETATM    6  N   UNK     0      -3.496   0.236  -1.025  0.00  0.00           N+0
HETATM    7  C   UNK     0      -4.327  -0.843  -0.834  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.806  -1.322  -1.966  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.811  -1.598   0.308  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.145  -0.865   1.562  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.964  -1.857   2.698  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.684  -3.133   1.987  0.00  0.00           C+0
HETATM   13  N   UNK     0      -3.952  -2.684   0.778  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.771  -3.148   0.229  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.766  -3.248   1.029  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.466  -3.559  -1.156  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.998  -5.002  -1.105  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.039  -5.906  -0.561  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.981  -6.449  -1.419  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.971  -7.301  -1.009  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.037  -7.637   0.322  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.021  -8.488   0.747  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.105  -7.110   1.220  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.108  -6.243   0.764  0.00  0.00           C+0
HETATM   25  N   UNK     0      -1.668  -2.665  -1.921  0.00  0.00           N+0
HETATM   26  C   UNK     0      -0.327  -2.327  -1.991  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.154  -2.351  -3.207  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.658  -1.944  -0.985  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.501  -3.003  -0.361  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.413  -3.790  -1.208  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.174  -4.783  -0.287  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.700  -4.656  -2.192  0.00  0.00           C+0
HETATM   33  N   UNK     0       0.182  -1.013   0.029  0.00  0.00           N+0
HETATM   34  C   UNK     0       1.000  -0.257   0.895  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.696  -0.184   2.111  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.219   0.470   0.457  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.309   0.477   1.502  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.514   1.151   1.070  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.466   0.461   0.357  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.640   1.083  -0.063  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.899   2.393   0.211  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.021   3.045  -0.174  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.148   2.697  -0.871  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.977   1.613  -0.299  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.247   0.491  -0.928  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.781   0.126  -2.293  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.108  -0.549  -0.231  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.942   3.091   0.929  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.774   2.461   1.344  0.00  0.00           C+0
HETATM   50  N   UNK     0       1.967   1.741  -0.173  0.00  0.00           N+0
HETATM   51  C   UNK     0       1.065   2.755   0.179  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.173   3.007  -0.721  0.00  0.00           O+0
HETATM   53  C   UNK     0       0.979   3.553   1.369  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.460   2.984   2.632  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.257   4.253   3.481  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.584   5.401   2.549  0.00  0.00           C+0
HETATM   57  N   UNK     0       0.130   4.757   1.284  0.00  0.00           N+0
HETATM   58  C   UNK     0      -0.777   5.128   0.308  0.00  0.00           C+0
HETATM   59  O   UNK     0      -0.405   6.149  -0.398  0.00  0.00           O+0
HETATM   60  C   UNK     0      -2.090   4.603  -0.099  0.00  0.00           C+0
HETATM   61  C   UNK     0      -3.082   5.753   0.176  0.00  0.00           C+0
HETATM   62  C   UNK     0      -2.812   6.973  -0.557  0.00  0.00           C+0
HETATM   63  N   UNK     0      -3.228   7.123  -1.899  0.00  0.00           N+0
HETATM   64  O   UNK     0      -2.204   7.926  -0.024  0.00  0.00           O+0
HETATM   65  N   UNK     0      -2.604   3.510   0.654  0.00  0.00           N+0
HETATM   66  C   UNK     0      -2.813   2.178   0.260  0.00  0.00           C+0
HETATM   67  O   UNK     0      -2.317   1.278   1.036  0.00  0.00           O+0
HETATM   68  H   UNK     0      -4.916   2.247   1.399  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.237   3.438   1.271  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.660   1.759   1.594  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.456   1.153  -0.711  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.759   2.883  -0.848  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.602   3.494  -1.246  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.550   1.148  -2.874  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.904   2.878  -3.013  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.223   2.381  -3.310  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.805   2.053  -1.778  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.494  -0.087  -1.378  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.773  -2.141   0.053  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.216  -0.562   1.593  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.536  -0.007   1.811  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.891  -1.982   3.293  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.150  -1.554   3.393  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.589  -3.695   1.725  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.050  -3.748   2.651  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.501  -3.696  -1.659  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.712  -5.399  -2.100  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.074  -5.085  -0.484  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.916  -6.175  -2.461  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.664  -7.680  -1.738  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.925  -8.118   1.056  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.142  -7.360   2.253  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.377  -5.839   1.476  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.280  -2.107  -2.639  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.470  -1.276  -1.504  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.157  -2.498   0.428  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.833  -3.655   0.265  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.225  -3.189  -1.669  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.875  -5.339  -0.935  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.640  -4.261   0.547  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.444  -5.539   0.090  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.618  -4.719  -2.098  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.963  -4.338  -3.232  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.052  -5.731  -2.144  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.846  -0.897   0.114  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.661  -0.245  -0.322  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.938   0.812   2.493  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.574  -0.608   1.678  0.00  0.00           H+0
HETATM  109  H   UNK     0       5.373  -0.580   0.081  0.00  0.00           H+0
HETATM  110  H   UNK     0       7.388   0.544  -0.620  0.00  0.00           H+0
HETATM  111  H   UNK     0       8.923   2.471  -1.955  0.00  0.00           H+0
HETATM  112  H   UNK     0       9.847   3.586  -0.953  0.00  0.00           H+0
HETATM  113  H   UNK     0      10.412   1.712   0.708  0.00  0.00           H+0
HETATM  114  H   UNK     0      10.497  -0.614  -2.755  0.00  0.00           H+0
HETATM  115  H   UNK     0       9.780   1.004  -2.957  0.00  0.00           H+0
HETATM  116  H   UNK     0       8.800  -0.352  -2.232  0.00  0.00           H+0
HETATM  117  H   UNK     0      10.399  -1.157   0.393  0.00  0.00           H+0
HETATM  118  H   UNK     0      11.597  -1.202  -0.978  0.00  0.00           H+0
HETATM  119  H   UNK     0      11.872  -0.040   0.381  0.00  0.00           H+0
HETATM  120  H   UNK     0       6.144   4.128   1.146  0.00  0.00           H+0
HETATM  121  H   UNK     0       4.100   3.084   1.906  0.00  0.00           H+0
HETATM  122  H   UNK     0       2.591   1.891  -1.064  0.00  0.00           H+0
HETATM  123  H   UNK     0       2.008   3.989   1.660  0.00  0.00           H+0
HETATM  124  H   UNK     0      -0.437   2.382   2.596  0.00  0.00           H+0
HETATM  125  H   UNK     0       1.291   2.425   3.136  0.00  0.00           H+0
HETATM  126  H   UNK     0      -0.799   4.352   3.790  0.00  0.00           H+0
HETATM  127  H   UNK     0       0.959   4.303   4.324  0.00  0.00           H+0
HETATM  128  H   UNK     0       1.702   5.486   2.401  0.00  0.00           H+0
HETATM  129  H   UNK     0       0.166   6.347   2.778  0.00  0.00           H+0
HETATM  130  H   UNK     0      -2.092   4.474  -1.194  0.00  0.00           H+0
HETATM  131  H   UNK     0      -3.005   5.904   1.304  0.00  0.00           H+0
HETATM  132  H   UNK     0      -4.106   5.357   0.048  0.00  0.00           H+0
HETATM  133  H   UNK     0      -4.226   6.984  -2.162  0.00  0.00           H+0
HETATM  134  H   UNK     0      -2.571   7.374  -2.666  0.00  0.00           H+0
HETATM  135  H   UNK     0      -2.861   3.759   1.668  0.00  0.00           H+0
CONECT    1    2   68   69   70                                             
CONECT    2    1    3   71   72                                             
CONECT    3    2    4    5   73                                             
CONECT    4    3   74   75   76                                             
CONECT    5    3    6   66   77                                             
CONECT    6    5    7   78                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13   79                                             
CONECT   10    9   11   80   81                                             
CONECT   11   10   12   82   83                                             
CONECT   12   11   13   84   85                                             
CONECT   13   12   14    9                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   25   86                                             
CONECT   17   16   18   87   88                                             
CONECT   18   17   19   24                                                  
CONECT   19   18   20   89                                                  
CONECT   20   19   21   90                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   91                                                       
CONECT   23   21   24   92                                                  
CONECT   24   23   18   93                                                  
CONECT   25   16   26   94                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33   95                                             
CONECT   29   28   30   96   97                                             
CONECT   30   29   31   32   98                                             
CONECT   31   30   99  100  101                                             
CONECT   32   30  102  103  104                                             
CONECT   33   28   34  105                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   50  106                                             
CONECT   37   36   38  107  108                                             
CONECT   38   37   39   49                                                  
CONECT   39   38   40  109                                                  
CONECT   40   39   41  110                                                  
CONECT   41   40   42   48                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44  111  112                                             
CONECT   44   43   45  113                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45  114  115  116                                             
CONECT   47   45  117  118  119                                             
CONECT   48   41   49  120                                                  
CONECT   49   48   38  121                                                  
CONECT   50   36   51  122                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   57  123                                             
CONECT   54   53   55  124  125                                             
CONECT   55   54   56  126  127                                             
CONECT   56   55   57  128  129                                             
CONECT   57   56   58   53                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   65  130                                             
CONECT   61   60   62  131  132                                             
CONECT   62   61   63   64                                                  
CONECT   63   62  133  134                                                  
CONECT   64   62                                                            
CONECT   65   60   66  135                                                  
CONECT   66   65   67    5                                                  
CONECT   67   66                                                            
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    1                                                            
CONECT   71    2                                                            
CONECT   72    2                                                            
CONECT   73    3                                                            
CONECT   74    4                                                            
CONECT   75    4                                                            
CONECT   76    4                                                            
CONECT   77    5                                                            
CONECT   78    6                                                            
CONECT   79    9                                                            
CONECT   80   10                                                            
CONECT   81   10                                                            
CONECT   82   11                                                            
CONECT   83   11                                                            
CONECT   84   12                                                            
CONECT   85   12                                                            
CONECT   86   16                                                            
CONECT   87   17                                                            
CONECT   88   17                                                            
CONECT   89   19                                                            
CONECT   90   20                                                            
CONECT   91   22                                                            
CONECT   92   23                                                            
CONECT   93   24                                                            
CONECT   94   25                                                            
CONECT   95   28                                                            
CONECT   96   29                                                            
CONECT   97   29                                                            
CONECT   98   30                                                            
CONECT   99   31                                                            
CONECT  100   31                                                            
CONECT  101   31                                                            
CONECT  102   32                                                            
CONECT  103   32                                                            
CONECT  104   32                                                            
CONECT  105   33                                                            
CONECT  106   36                                                            
CONECT  107   37                                                            
CONECT  108   37                                                            
CONECT  109   39                                                            
CONECT  110   40                                                            
CONECT  111   43                                                            
CONECT  112   43                                                            
CONECT  113   44                                                            
CONECT  114   46                                                            
CONECT  115   46                                                            
CONECT  116   46                                                            
CONECT  117   47                                                            
CONECT  118   47                                                            
CONECT  119   47                                                            
CONECT  120   48                                                            
CONECT  121   49                                                            
CONECT  122   50                                                            
CONECT  123   53                                                            
CONECT  124   54                                                            
CONECT  125   54                                                            
CONECT  126   55                                                            
CONECT  127   55                                                            
CONECT  128   56                                                            
CONECT  129   56                                                            
CONECT  130   60                                                            
CONECT  131   61                                                            
CONECT  132   61                                                            
CONECT  133   63                                                            
CONECT  134   63                                                            
CONECT  135   65                                                            
MASTER        0    0    0    0    0    0    0    0  135    0  278    0
END
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3D PDB for NP0001641 (Prenylagaramide B)

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SMILES for NP0001641 (Prenylagaramide B)
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N(C1=O)C([H])([H])C([H])([H])C3([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0001641 (Prenylagaramide B)
InChI=1S/C49H68N8O10/c1-7-30(6)42-47(64)54-38(27-41(50)59)49(66)56-21-8-10-39(56)45(62)52-36(25-32-14-18-34(19-15-32)67-23-20-28(2)3)44(61)51-35(24-29(4)5)43(60)53-37(26-31-12-16-33(58)17-13-31)48(65)57-22-9-11-40(57)46(63)55-42/h12-20,29-30,35-40,42,58H,7-11,21-27H2,1-6H3,(H2,50,59)(H,51,61)(H,52,62)(H,53,60)(H,54,64)(H,55,63)/t30-,35-,36-,37-,38-,39-,40-,42-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
2-[(3S,6S,9S,15S,18S,21S,24S)-6-[(2S)-Butan-2-yl]-5,8,17,20,23-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-21-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-18-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0,]heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidateGenerator
Chemical FormulaC49H68N8O10
Average Mass929.1290 Da
Monoisotopic Mass928.50584 Da
IUPAC Name2-[(3S,6S,9S,15S,18S,21S,24S)-6-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-21-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-18-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0^{9,13}]heptacosan-3-yl]acetamide
Traditional Name2-[(3S,6S,9S,15S,18S,21S,24S)-6-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-21-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-18-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0^{9,13}]heptacosan-3-yl]acetamide
CAS Registry NumberNot Available
SMILES
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N(C1=O)C([H])([H])C([H])([H])C3([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C49H68N8O10/c1-7-30(6)42-47(64)54-38(27-41(50)59)49(66)56-21-8-10-39(56)45(62)52-36(25-32-14-18-34(19-15-32)67-23-20-28(2)3)44(61)51-35(24-29(4)5)43(60)53-37(26-31-12-16-33(58)17-13-31)48(65)57-22-9-11-40(57)46(63)55-42/h12-20,29-30,35-40,42,58H,7-11,21-27H2,1-6H3,(H2,50,59)(H,51,61)(H,52,62)(H,53,60)(H,54,64)(H,55,63)/t30-,35-,36-,37-,38-,39-,40-,42-/m0/s1
InChI KeyFLMLQOUFYRJGJD-XANOLGTJSA-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
OscillatoriaNPAtlas
Planktothrix agardhii-
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
logP2.87ALOGPS
logP2.14ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area258.67 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity248.39 m³·mol⁻¹ChemAxon
Polarizability100.23 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA016379  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8805005  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10629643  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References