NP-MRD: Showing NP-Card for Pseudodestruxin B (NP0003678)

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Record Information

Version

2.0

Created at

2020-12-09 00:51:54 UTC

Updated at

2021-07-15 16:47:04 UTC

NP-MRD ID

NP0003678

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pseudodestruxin B

Provided By

NPAtlas

Description

Pseudodestruxin B is found in Nigrosabulum globosum. Based on a literature review very few articles have been published on (3S,6S,9S,16S,21aS)-3-benzyl-1,10-dihydroxy-5,8-dimethyl-9,16-bis(2-methylpropyl)-6-(propan-2-yl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117473D          

103105  0  0  0  0            999 V2000
    5.9008   -3.8543    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   -3.2059   -0.8621 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9896   -2.4469   -1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565   -2.2373   -0.1552 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1826   -1.4641   -0.9628 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2682   -2.3124   -1.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272   -2.4366   -1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369   -2.9618   -2.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358   -1.9567    0.0032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0477   -2.3439    0.1439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5878   -1.7243    1.3335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339   -1.3241    1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0998   -0.4883    2.4799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102   -1.7669    0.7971 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1617   -3.2570    0.5361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1993   -4.1131    1.7456 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.0402   -4.0360    2.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4774   -0.9745   -0.3623 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0585    1.6777   -3.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340    1.4640   -1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422    0.7624   -2.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925    2.1494   -0.2155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4723    3.1158    0.6262 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4126    3.7415    1.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752    3.1328    2.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    3.7043    3.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308    4.8905    3.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8881    5.5185    2.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775    4.9257    1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    2.9751   -0.9162 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215    2.6445   -1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413    3.3145   -2.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4196    1.5999   -0.4680 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5586    2.2308    0.3447 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5300    2.6389   -0.7390 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2962    1.6364   -1.8467 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1697    0.8321   -1.4523 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7557   -0.4544   -1.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646   -0.7985   -3.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7184   -4.4371   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5641   -2.7860    0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   -1.5033    0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246   -0.9336   -0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273   -0.8821    0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805   -2.5484    0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5310   -2.0543   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9856   -1.6326    1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221   -3.5971   -0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0726   -3.4645   -0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1366   -3.9884    2.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244   -5.8030    0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2099   -5.7339    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331   -3.1067    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0062    1.3147   -3.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8861    1.4495    0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6690    5.3794    4.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025    6.4604    2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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M  END

     RDKit          3D

103105  0  0  0  0  0  0  0  0999 V2000
    5.9008   -3.8543    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   -3.2059   -0.8621 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9896   -2.4469   -1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565   -2.2373   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826   -1.4641   -0.9628 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2682   -2.3124   -1.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272   -2.4366   -1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369   -2.9618   -2.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358   -1.9567    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477   -2.3439    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5878   -1.7243    1.3335 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2978    2.9751   -0.9162 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117473D          

103105  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0003678

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(OC(=O)C([H])([H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H55N5O7/c1-22(2)19-28-32(43)37-17-16-30(42)48-29(20-23(3)4)35(46)41-18-12-15-27(41)33(44)38-26(21-25-13-10-9-11-14-25)34(45)40(8)31(24(5)6)36(47)39(28)7/h9-11,13-14,22-24,26-29,31H,12,15-21H2,1-8H3,(H,37,43)(H,38,44)/t26-,27-,28-,29-,31-/m0/s1

> <INCHI_KEY>
CNPDLOWQKDIMOD-OLAIZJASSA-N

> <FORMULA>
C36H55N5O7

> <MOLECULAR_WEIGHT>
669.864

> <EXACT_MASS>
669.410149131

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
73.014284532396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,16S,21aS)-3-benzyl-5,8-dimethyl-9,16-bis(2-methylpropyl)-6-(propan-2-yl)-icosahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.950354724666666

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.38036986815018

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.4154387099913

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6909248262436036

> <JCHEM_POLAR_SURFACE_AREA>
145.43

> <JCHEM_REFRACTIVITY>
180.4844

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,16S,21aS)-3-benzyl-6-isopropyl-5,8-dimethyl-9,16-bis(2-methylpropyl)-dodecahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       5.901  -3.854   0.240  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.032  -3.206  -0.862  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.990  -2.447  -1.767  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.157  -2.237  -0.155  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.183  -1.464  -0.963  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.268  -2.312  -1.643  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.927  -2.437  -1.307  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.137  -2.962  -2.128  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.436  -1.957   0.003  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.048  -2.344   0.144  0.00  0.00           C+0
HETATM   11  N   UNK     0      -1.588  -1.724   1.333  0.00  0.00           N+0
HETATM   12  C   UNK     0      -2.934  -1.324   1.539  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.100  -0.488   2.480  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.110  -1.767   0.797  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.162  -3.257   0.536  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.199  -4.113   1.746  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.262  -5.570   1.253  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.040  -4.036   2.674  0.00  0.00           C+0
HETATM   19  N   UNK     0      -4.477  -0.975  -0.362  0.00  0.00           N+0
HETATM   20  C   UNK     0      -5.908  -1.103  -0.751  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.652  -0.142  -1.137  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.531  -0.533  -2.359  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.912   1.084  -0.789  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.799   2.299  -0.576  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.765   2.077   0.558  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.616   2.688  -1.780  0.00  0.00           C+0
HETATM   27  N   UNK     0      -1.786   1.398  -1.645  0.00  0.00           N+0
HETATM   28  C   UNK     0      -2.059   1.678  -3.074  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.434   1.464  -1.282  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.342   0.762  -2.069  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.293   2.149  -0.216  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.472   3.116   0.626  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.413   3.741   1.679  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.575   3.133   2.911  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.376   3.704   3.873  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.031   4.891   3.633  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.888   5.519   2.418  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.077   4.926   1.464  0.00  0.00           C+0
HETATM   39  N   UNK     0       1.298   2.975  -0.916  0.00  0.00           N+0
HETATM   40  C   UNK     0       2.622   2.644  -1.144  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.241   3.314  -2.046  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.420   1.600  -0.468  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.559   2.231   0.345  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.530   2.639  -0.739  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.296   1.636  -1.847  0.00  0.00           C+0
HETATM   46  N   UNK     0       4.170   0.832  -1.452  0.00  0.00           N+0
HETATM   47  C   UNK     0       3.756  -0.454  -1.880  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.865  -0.799  -3.109  0.00  0.00           O+0
HETATM   49  H   UNK     0       6.718  -4.437  -0.214  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.198  -4.469   0.834  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.244  -3.026   0.884  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.525  -4.042  -1.350  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.007  -1.379  -1.533  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.828  -2.640  -2.840  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.045  -2.797  -1.546  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.564  -2.786   0.627  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.854  -1.503   0.352  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.525  -0.934  -0.198  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.527  -0.882   0.154  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.981  -2.548   0.799  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.986  -3.470   0.254  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.531  -2.054  -0.785  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.864  -1.575   2.112  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.986  -1.633   1.534  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.322  -3.597  -0.103  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.073  -3.465  -0.057  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.137  -3.988   2.348  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.424  -5.803   0.579  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.236  -6.281   2.103  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.210  -5.734   0.669  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.033  -3.107   3.267  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.201  -4.849   3.457  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.071  -4.302   2.210  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.075  -0.945  -1.815  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.438  -0.355  -0.092  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.343  -2.062  -0.493  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.478   0.924   0.252  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.186   3.170  -0.327  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.715   1.025   0.867  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.788   2.246   0.195  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.557   2.773   1.410  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.338   3.467  -1.369  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.085   3.220  -2.565  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.299   1.870  -2.134  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.006   1.315  -3.434  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.878   2.746  -3.254  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.285   1.147  -3.703  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.886   1.450   0.420  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.737   3.984  -0.049  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.346   2.698   1.118  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.044   2.184   3.089  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.498   3.229   4.830  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.669   5.379   4.354  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.402   6.460   2.214  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.994   5.461   0.526  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.905   3.900  -1.265  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.843   1.013   0.234  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.019   1.431   0.949  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.207   3.078   0.944  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.303   3.680  -1.054  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.579   2.660  -0.387  0.00  0.00           H+0
HETATM  102  H   UNK     0       5.136   2.135  -2.829  0.00  0.00           H+0
HETATM  103  H   UNK     0       6.199   1.020  -1.971  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3    4   52                                             
CONECT    3    2   53   54   55                                             
CONECT    4    2    5   56   57                                             
CONECT    5    4    6   47   58                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   59   60                                             
CONECT   10    9   11   61   62                                             
CONECT   11   10   12   63                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19   64                                             
CONECT   15   14   16   65   66                                             
CONECT   16   15   17   18   67                                             
CONECT   17   16   68   69   70                                             
CONECT   18   16   71   72   73                                             
CONECT   19   14   20   21                                                  
CONECT   20   19   74   75   76                                             
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   27   77                                             
CONECT   24   23   25   26   78                                             
CONECT   25   24   79   80   81                                             
CONECT   26   24   82   83   84                                             
CONECT   27   23   28   29                                                  
CONECT   28   27   85   86   87                                             
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   39   88                                             
CONECT   32   31   33   89   90                                             
CONECT   33   32   34   38                                                  
CONECT   34   33   35   91                                                  
CONECT   35   34   36   92                                                  
CONECT   36   35   37   93                                                  
CONECT   37   36   38   94                                                  
CONECT   38   37   33   95                                                  
CONECT   39   31   40   96                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   46   97                                             
CONECT   43   42   44   98   99                                             
CONECT   44   43   45  100  101                                             
CONECT   45   44   46  102  103                                             
CONECT   46   45   47   42                                                  
CONECT   47   46   48    5                                                  
CONECT   48   47                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    2                                                            
CONECT   53    3                                                            
CONECT   54    3                                                            
CONECT   55    3                                                            
CONECT   56    4                                                            
CONECT   57    4                                                            
CONECT   58    5                                                            
CONECT   59    9                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   14                                                            
CONECT   65   15                                                            
CONECT   66   15                                                            
CONECT   67   16                                                            
CONECT   68   17                                                            
CONECT   69   17                                                            
CONECT   70   17                                                            
CONECT   71   18                                                            
CONECT   72   18                                                            
CONECT   73   18                                                            
CONECT   74   20                                                            
CONECT   75   20                                                            
CONECT   76   20                                                            
CONECT   77   23                                                            
CONECT   78   24                                                            
CONECT   79   25                                                            
CONECT   80   25                                                            
CONECT   81   25                                                            
CONECT   82   26                                                            
CONECT   83   26                                                            
CONECT   84   26                                                            
CONECT   85   28                                                            
CONECT   86   28                                                            
CONECT   87   28                                                            
CONECT   88   31                                                            
CONECT   89   32                                                            
CONECT   90   32                                                            
CONECT   91   34                                                            
CONECT   92   35                                                            
CONECT   93   36                                                            
CONECT   94   37                                                            
CONECT   95   38                                                            
CONECT   96   39                                                            
CONECT   97   42                                                            
CONECT   98   43                                                            
CONECT   99   43                                                            
CONECT  100   44                                                            
CONECT  101   44                                                            
CONECT  102   45                                                            
CONECT  103   45                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  210    0
END

RDKit          3D

103105  0  0  0  0  0  0  0  0999 V2000
    5.9008   -3.8543    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   -3.2059   -0.8621 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9896   -2.4469   -1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565   -2.2373   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826   -1.4641   -0.9628 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2682   -2.3124   -1.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272   -2.4366   -1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369   -2.9618   -2.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358   -1.9567    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477   -2.3439    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5878   -1.7243    1.3335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339   -1.3241    1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0998   -0.4883    2.4799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102   -1.7669    0.7971 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1617   -3.2570    0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1993   -4.1131    1.7456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2620   -5.5704    1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0402   -4.0360    2.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4774   -0.9745   -0.3623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9078   -1.1030   -0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6516   -0.1420   -1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5307   -0.5333   -2.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124    1.0844   -0.7888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7989    2.2994   -0.5758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7649    2.0773    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6159    2.6877   -1.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858    1.3979   -1.6449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585    1.6777   -3.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340    1.4640   -1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422    0.7624   -2.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925    2.1494   -0.2155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4723    3.1158    0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126    3.7415    1.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752    3.1328    2.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    3.7043    3.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308    4.8905    3.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8881    5.5185    2.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775    4.9257    1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    2.9751   -0.9162 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215    2.6445   -1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413    3.3145   -2.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4196    1.5999   -0.4680 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5586    2.2308    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5300    2.6389   -0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962    1.6364   -1.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697    0.8321   -1.4523 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7557   -0.4544   -1.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646   -0.7985   -3.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7184   -4.4371   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983   -4.4686    0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2438   -3.0256    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5251   -4.0415   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0071   -1.3790   -1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8279   -2.6398   -2.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453   -2.7967   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5641   -2.7860    0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   -1.5033    0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4025    6.4604    2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941    5.4609    0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046    3.9003   -1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Pseudo-destruxin b	MeSH

Chemical Formula

C₃₆H₅₅N₅O₇

Average Mass

669.8640 Da

Monoisotopic Mass

669.41015 Da

IUPAC Name

(3S,6S,9S,16S,21aS)-3-benzyl-5,8-dimethyl-9,16-bis(2-methylpropyl)-6-(propan-2-yl)-icosahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

Traditional Name

(3S,6S,9S,16S,21aS)-3-benzyl-6-isopropyl-5,8-dimethyl-9,16-bis(2-methylpropyl)-dodecahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1OC(=O)CCNC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C1=O

InChI Identifier

InChI=1S/C36H55N5O7/c1-22(2)19-28-32(43)37-17-16-30(42)48-29(20-23(3)4)35(46)41-18-12-15-27(41)33(44)38-26(21-25-13-10-9-11-14-25)34(45)40(8)31(24(5)6)36(47)39(28)7/h9-11,13-14,22-24,26-29,31H,12,15-21H2,1-8H3,(H,37,43)(H,38,44)/t26-,27-,28-,29-,31-/m0/s1

InChI Key

CNPDLOWQKDIMOD-OLAIZJASSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Nigrosabulum globosum	NPAtlas	11374942

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.14	ALOGPS
logP	2.95	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.42	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.43 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	180.48 m³·mol⁻¹	ChemAxon
Polarizability	73.01 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA019477

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8162542

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9986956

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pseudodestruxin B (NP0003678)

MOL for NP0003678 (Pseudodestruxin B)

3D MOL for NP0003678 (Pseudodestruxin B)

3D SDF for NP0003678 (Pseudodestruxin B)

3D-SDF for NP0003678 (Pseudodestruxin B)

PDB for NP0003678 (Pseudodestruxin B)

3D PDB for NP0003678 (Pseudodestruxin B)

SMILES for NP0003678 (Pseudodestruxin B)

INCHI for NP0003678 (Pseudodestruxin B)

Structure for NP0003678 (Pseudodestruxin B)

3D Structure for NP0003678 (Pseudodestruxin B)