Np mrd loader

Showing NP-Card for Bouillonamide A (NP0012049)

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Record Information
Version2.0
Created at2021-01-05 21:32:50 UTC
Updated at2021-07-15 17:10:42 UTC
NP-MRD IDNP0012049
Secondary Accession NumbersNone
Natural Product Identification
Common NameBouillonamide A
Provided ByNPAtlasNPAtlas Logo
Description Bouillonamide A is found in Moorea bouillonii.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0012049 (Bouillonamide A)


  Mrv1652307012121583D          

126128  0  0  0  0            999 V2000
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    1.6782    3.9877   -0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8197    4.9368   -1.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0012049 (Bouillonamide A)

     RDKit          3D

126128  0  0  0  0  0  0  0  0999 V2000
    6.6062    0.7484    1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3895    1.5414    1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2558    0.7120    0.7965 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1185    1.6705    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000    2.0293   -0.9516 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1000    3.0914   -1.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    2.5521   -1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782    3.9877   -0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8197    4.9368   -1.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4985    4.3577    0.4865 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709    5.4823    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116    3.6909    1.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0012049 (Bouillonamide A)


  Mrv1652307012121583D          

126128  0  0  0  0            999 V2000
    6.6062    0.7484    1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3895    1.5414    1.3932 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.1185    1.6705    0.5272 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1000    2.0293   -0.9516 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1000    3.0914   -1.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    2.5521   -1.3274 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6782    3.9877   -0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4985    4.3577    0.4865 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709    5.4823    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6120   -1.8881    0.7913 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726   -1.4572    2.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003   -2.4629    0.6945 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5969   -2.5945   -0.5881 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9432   -3.2455   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0961   -2.5459   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3115   -3.1513    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4062   -4.5201    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -5.2563   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0814   -4.6155   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207   -1.6349    1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6283   -2.3384    2.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327   -0.2940    1.6517 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714   -0.2462    2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    1.3380    2.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1971    0.6413    0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0301    2.0459    2.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6825    2.3472    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6272    0.3825   -0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999    2.6018    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.2771    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2700    1.1477   -1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0630    2.6152   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814    3.8371   -0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075    3.5946   -2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532    1.9655   -0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855    2.4613   -2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744    5.7106    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675    5.1884    2.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6439    6.3982    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731    3.3838    2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386    2.8865    1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304    4.7110   -0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340    3.0402   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1302    4.2574   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    5.2506    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3745    1.6414    0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5298    0.8157   -1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0524    0.1903    5.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2175   -1.6064    4.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3835   -5.0018    0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1915   -5.2156   -0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
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 56126  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012049

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H67N5O8/c1-11-36-26-31(4)27-39(53)48(7)25-19-18-20-32(5)42(54)47-40(30(2)3)44(56)49(8)37(28-34-21-14-12-15-22-34)43(55)51(10)41(33(6)52)45(57)50(9)38(46(58)59-36)29-35-23-16-13-17-24-35/h12-17,19,21-25,30-33,36-38,40-41,52H,11,18,20,26-29H2,1-10H3,(H,47,54)/b25-19-/t31-,32+,33+,36+,37-,38-,40-,41-/m0/s1

> <INCHI_KEY>
LJNGIVUAMWQJIA-DDUOADEDSA-N

> <FORMULA>
C46H67N5O8

> <MOLECULAR_WEIGHT>
818.069

> <EXACT_MASS>
817.498964137

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
89.57853027943055

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,15R,18Z,23S,25R)-3,9-dibenzyl-25-ethyl-6-[(1R)-1-hydroxyethyl]-4,7,10,15,20,23-hexamethyl-12-(propan-2-yl)-1-oxa-4,7,10,13,20-pentaazacyclopentacos-18-ene-2,5,8,11,14,21-hexone

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
5.003171129666665

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.619687363460773

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.66363159594944

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7654153721346643

> <JCHEM_POLAR_SURFACE_AREA>
156.86999999999998

> <JCHEM_REFRACTIVITY>
227.50049999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,15R,18Z,23S,25R)-3,9-dibenzyl-25-ethyl-6-[(1R)-1-hydroxyethyl]-12-isopropyl-4,7,10,15,20,23-hexamethyl-1-oxa-4,7,10,13,20-pentaazacyclopentacos-18-ene-2,5,8,11,14,21-hexone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0012049 (Bouillonamide A)

     RDKit          3D

126128  0  0  0  0  0  0  0  0999 V2000
    6.6062    0.7484    1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3895    1.5414    1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2558    0.7120    0.7965 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1185    1.6705    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000    2.0293   -0.9516 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1000    3.0914   -1.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    2.5521   -1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782    3.9877   -0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8197    4.9368   -1.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4985    4.3577    0.4865 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709    5.4823    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116    3.6909    1.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499    3.4121    1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489    3.7822   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111    4.2210   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876    3.2289    0.7736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6030    3.8335    2.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8599    3.0194    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4515    4.1443   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5519    1.8548   -0.0284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4328    0.8361   -1.0445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6845    1.1355   -2.2545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2670    1.4846   -2.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0024    0.0885   -3.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3384   -0.4576   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3457   -0.6134    0.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4843   -1.5425   -0.3967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0238   -2.9038   -0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0194   -1.5667   -0.1842 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7881   -2.2648    1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4303   -1.5693    2.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0012049 (Bouillonamide A)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       6.606   0.748   1.721  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.389   1.541   1.393  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.256   0.712   0.797  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.119   1.671   0.527  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.100   2.029  -0.952  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.100   3.091  -1.312  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.705   2.552  -1.327  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.678   3.988  -0.869  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.820   4.937  -1.705  0.00  0.00           O+0
HETATM   10  N   UNK     0       1.498   4.358   0.487  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.271   5.482   1.020  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.612   3.691   1.384  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.650   3.412   1.094  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.249   3.782  -0.212  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.711   4.221  -0.059  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.488   3.229   0.774  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.603   3.833   2.182  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.860   3.019   0.236  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.452   4.144  -0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      -5.552   1.855  -0.028  0.00  0.00           N+0
HETATM   21  C   UNK     0      -5.433   0.836  -1.044  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.684   1.135  -2.255  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.267   1.485  -2.256  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.002   0.089  -3.310  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.338  -0.458  -0.385  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.346  -0.613   0.433  0.00  0.00           O+0
HETATM   27  N   UNK     0      -4.484  -1.543  -0.397  0.00  0.00           N+0
HETATM   28  C   UNK     0      -5.024  -2.904  -0.651  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.019  -1.567  -0.184  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.788  -2.265   1.143  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.430  -1.569   2.299  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.768  -0.556   2.941  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.335   0.066   4.014  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.583  -0.287   4.498  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.224  -1.312   3.829  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.664  -1.938   2.756  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.373  -2.294  -1.305  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.134  -2.321  -2.371  0.00  0.00           O+0
HETATM   39  N   UNK     0      -1.139  -2.941  -1.435  0.00  0.00           N+0
HETATM   40  C   UNK     0      -1.243  -4.378  -1.839  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.210  -2.481  -1.306  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.683  -1.873  -2.654  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.894  -2.921  -3.696  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.112  -0.819  -3.024  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.620  -1.658  -0.194  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.007  -0.535  -0.053  0.00  0.00           O+0
HETATM   47  N   UNK     0       1.612  -1.888   0.791  0.00  0.00           N+0
HETATM   48  C   UNK     0       1.273  -1.457   2.170  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.900  -2.463   0.695  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.597  -2.595  -0.588  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.943  -3.245  -0.368  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.096  -2.546  -0.112  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.311  -3.151   0.090  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.406  -4.520   0.040  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.278  -5.256  -0.213  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.081  -4.615  -0.410  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.821  -1.635   1.576  0.00  0.00           C+0
HETATM   58  O   UNK     0       4.628  -2.338   2.283  0.00  0.00           O+0
HETATM   59  O   UNK     0       3.833  -0.294   1.652  0.00  0.00           O+0
HETATM   60  H   UNK     0       6.371  -0.246   2.089  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.259   1.338   2.396  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.197   0.641   0.767  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.030   2.046   2.336  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.683   2.347   0.707  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.627   0.383  -0.194  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.300   2.602   1.082  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.134   1.277   0.855  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.270   1.148  -1.600  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.063   2.615  -1.590  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.281   3.837  -0.534  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.708   3.595  -2.229  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.953   1.966  -0.747  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.486   2.461  -2.388  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.174   5.711   0.459  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.567   5.188   2.048  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.644   6.398   0.996  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.973   3.384   2.384  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.239   2.886   1.867  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.730   4.711  -0.596  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.134   3.040  -1.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.130   4.257  -1.083  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.772   5.251   0.341  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.927   2.284   0.923  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.387   3.089   2.954  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.829   4.617   2.255  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.616   4.277   2.295  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.375   1.641   0.649  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.530   0.816  -1.473  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.209   2.073  -2.687  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.681   0.770  -2.916  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.008   2.483  -2.685  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.802   1.367  -1.266  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.068  -0.198  -3.845  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.396  -0.840  -2.848  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.727   0.404  -4.059  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.326  -3.702  -0.457  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.297  -3.015  -1.742  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.959  -3.062  -0.094  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.644  -0.557  -0.003  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.126  -3.324   1.115  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.708  -2.328   1.376  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.792  -0.229   2.617  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.841   0.883   4.560  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.052   0.190   5.346  0.00  0.00           H+0
HETATM  105  H   UNK     0      -6.218  -1.606   4.200  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.202  -2.739   2.259  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.290  -4.758  -2.248  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.075  -4.497  -2.557  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.457  -5.025  -0.969  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.839  -3.428  -1.241  0.00  0.00           H+0
HETATM  111  H   UNK     0       1.694  -1.437  -2.425  0.00  0.00           H+0
HETATM  112  H   UNK     0       1.456  -2.479  -4.571  0.00  0.00           H+0
HETATM  113  H   UNK     0      -0.037  -3.317  -4.143  0.00  0.00           H+0
HETATM  114  H   UNK     0       1.573  -3.697  -3.301  0.00  0.00           H+0
HETATM  115  H   UNK     0      -0.702  -1.002  -3.794  0.00  0.00           H+0
HETATM  116  H   UNK     0       1.785  -2.132   2.923  0.00  0.00           H+0
HETATM  117  H   UNK     0       0.226  -1.511   2.415  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.643  -0.459   2.399  0.00  0.00           H+0
HETATM  119  H   UNK     0       2.801  -3.503   1.148  0.00  0.00           H+0
HETATM  120  H   UNK     0       3.094  -3.320  -1.261  0.00  0.00           H+0
HETATM  121  H   UNK     0       3.816  -1.640  -1.100  0.00  0.00           H+0
HETATM  122  H   UNK     0       6.069  -1.477  -0.064  0.00  0.00           H+0
HETATM  123  H   UNK     0       8.207  -2.556   0.291  0.00  0.00           H+0
HETATM  124  H   UNK     0       8.383  -5.002   0.203  0.00  0.00           H+0
HETATM  125  H   UNK     0       6.397  -6.342  -0.245  0.00  0.00           H+0
HETATM  126  H   UNK     0       4.191  -5.216  -0.610  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    1    3   63   64                                             
CONECT    3    2    4   59   65                                             
CONECT    4    3    5   66   67                                             
CONECT    5    4    6    7   68                                             
CONECT    6    5   69   70   71                                             
CONECT    7    5    8   72   73                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10   74   75   76                                             
CONECT   12   10   13   77                                                  
CONECT   13   12   14   78                                                  
CONECT   14   13   15   79   80                                             
CONECT   15   14   16   81   82                                             
CONECT   16   15   17   18   83                                             
CONECT   17   16   84   85   86                                             
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   87                                                  
CONECT   21   20   22   25   88                                             
CONECT   22   21   23   24   89                                             
CONECT   23   22   90   91   92                                             
CONECT   24   22   93   94   95                                             
CONECT   25   21   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27   96   97   98                                             
CONECT   29   27   30   37   99                                             
CONECT   30   29   31  100  101                                             
CONECT   31   30   32   36                                                  
CONECT   32   31   33  102                                                  
CONECT   33   32   34  103                                                  
CONECT   34   33   35  104                                                  
CONECT   35   34   36  105                                                  
CONECT   36   35   31  106                                                  
CONECT   37   29   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39  107  108  109                                             
CONECT   41   39   42   45  110                                             
CONECT   42   41   43   44  111                                             
CONECT   43   42  112  113  114                                             
CONECT   44   42  115                                                       
CONECT   45   41   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47  116  117  118                                             
CONECT   49   47   50   57  119                                             
CONECT   50   49   51  120  121                                             
CONECT   51   50   52   56                                                  
CONECT   52   51   53  122                                                  
CONECT   53   52   54  123                                                  
CONECT   54   53   55  124                                                  
CONECT   55   54   56  125                                                  
CONECT   56   55   51  126                                                  
CONECT   57   49   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57    3                                                       
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    2                                                            
CONECT   64    2                                                            
CONECT   65    3                                                            
CONECT   66    4                                                            
CONECT   67    4                                                            
CONECT   68    5                                                            
CONECT   69    6                                                            
CONECT   70    6                                                            
CONECT   71    6                                                            
CONECT   72    7                                                            
CONECT   73    7                                                            
CONECT   74   11                                                            
CONECT   75   11                                                            
CONECT   76   11                                                            
CONECT   77   12                                                            
CONECT   78   13                                                            
CONECT   79   14                                                            
CONECT   80   14                                                            
CONECT   81   15                                                            
CONECT   82   15                                                            
CONECT   83   16                                                            
CONECT   84   17                                                            
CONECT   85   17                                                            
CONECT   86   17                                                            
CONECT   87   20                                                            
CONECT   88   21                                                            
CONECT   89   22                                                            
CONECT   90   23                                                            
CONECT   91   23                                                            
CONECT   92   23                                                            
CONECT   93   24                                                            
CONECT   94   24                                                            
CONECT   95   24                                                            
CONECT   96   28                                                            
CONECT   97   28                                                            
CONECT   98   28                                                            
CONECT   99   29                                                            
CONECT  100   30                                                            
CONECT  101   30                                                            
CONECT  102   32                                                            
CONECT  103   33                                                            
CONECT  104   34                                                            
CONECT  105   35                                                            
CONECT  106   36                                                            
CONECT  107   40                                                            
CONECT  108   40                                                            
CONECT  109   40                                                            
CONECT  110   41                                                            
CONECT  111   42                                                            
CONECT  112   43                                                            
CONECT  113   43                                                            
CONECT  114   43                                                            
CONECT  115   44                                                            
CONECT  116   48                                                            
CONECT  117   48                                                            
CONECT  118   48                                                            
CONECT  119   49                                                            
CONECT  120   50                                                            
CONECT  121   50                                                            
CONECT  122   52                                                            
CONECT  123   53                                                            
CONECT  124   54                                                            
CONECT  125   55                                                            
CONECT  126   56                                                            
MASTER        0    0    0    0    0    0    0    0  126    0  256    0
END
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3D PDB for NP0012049 (Bouillonamide A)

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SMILES for NP0012049 (Bouillonamide A)
[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C([H])/N(C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(N(C1=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]
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INCHI for NP0012049 (Bouillonamide A)
InChI=1S/C46H67N5O8/c1-11-36-26-31(4)27-39(53)48(7)25-19-18-20-32(5)42(54)47-40(30(2)3)44(56)49(8)37(28-34-21-14-12-15-22-34)43(55)51(10)41(33(6)52)45(57)50(9)38(46(58)59-36)29-35-23-16-13-17-24-35/h12-17,19,21-25,30-33,36-38,40-41,52H,11,18,20,26-29H2,1-10H3,(H,47,54)/b25-19-/t31-,32+,33+,36+,37-,38-,40-,41-/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC46H67N5O8
Average Mass818.0690 Da
Monoisotopic Mass817.49896 Da
IUPAC Name(3S,6S,9S,15R,18Z,23S,25R)-3,9-dibenzyl-25-ethyl-6-[(1R)-1-hydroxyethyl]-4,7,10,15,20,23-hexamethyl-12-(propan-2-yl)-1-oxa-4,7,10,13,20-pentaazacyclopentacos-18-ene-2,5,8,11,14,21-hexone
Traditional Name(3S,6S,9S,15R,18Z,23S,25R)-3,9-dibenzyl-25-ethyl-6-[(1R)-1-hydroxyethyl]-12-isopropyl-4,7,10,15,20,23-hexamethyl-1-oxa-4,7,10,13,20-pentaazacyclopentacos-18-ene-2,5,8,11,14,21-hexone
CAS Registry NumberNot Available
SMILES
CCC1CC(C)CC(=O)N(C)\C=C/CCC(C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC2=CC=CC=C2)C(=O)N(C)[C@@H](C(C)O)C(=O)N(C)[C@@H](CC2=CC=CC=C2)C(=O)O1
InChI Identifier
InChI=1S/C46H67N5O8/c1-11-36-26-31(4)27-39(53)48(7)25-19-18-20-32(5)42(54)47-40(30(2)3)44(56)49(8)37(28-34-21-14-12-15-22-34)43(55)51(10)41(33(6)52)45(57)50(9)38(46(58)59-36)29-35-23-16-13-17-24-35/h12-17,19,21-25,30-33,36-38,40-41,52H,11,18,20,26-29H2,1-10H3,(H,47,54)/b25-19-/t31?,32?,33?,36?,37-,38-,40-,41-/m0/s1
InChI KeyLJNGIVUAMWQJIA-DDUOADEDSA-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
Moorea bouilloniiNPAtlas
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
logP5.18ALOGPS
logP5ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)12.66ChemAxon
pKa (Strongest Basic)-0.77ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area156.87 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity227.5 m³·mol⁻¹ChemAxon
Polarizability89.58 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References