NP-MRD: Showing NP-Card for Venturamide B (NP0006951)

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Record Information

Version

2.0

Created at

2020-12-09 03:52:07 UTC

Updated at

2021-07-15 16:56:15 UTC

NP-MRD ID

NP0006951

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Venturamide B

Provided By

NPAtlas

Description

Venturamide B is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Venturamide B is found in Oscillataria sp. and Oscillatoria sp.. Based on a literature review a small amount of articles have been published on venturamide B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118363D          

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     RDKit          3D

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  Mrv1652306242118363D          

 61 64  0  0  0  0            999 V2000
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   -3.1836    3.7768    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2385    4.8777    1.9641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556    3.6221    1.0166 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549    3.3825   -0.2123 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3202    3.0147   -1.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2423    0.8981    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8307    2.2126    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3506    0.4831    1.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816   -2.3427   -1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901   -1.1216    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664   -3.9675    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -3.1726    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138   -1.5040    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3816   -2.8485    0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426   -3.5356    2.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651   -4.6388   -2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0878    0.2614   -2.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705   -0.5809   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580   -2.0693    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8673   -1.4258   -0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1511    0.1263   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7347    0.0151    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2530   -1.6815    2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7119   -0.7009    2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5103    4.8234    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608    3.5760    1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443    4.3699   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975    3.2960   -2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    3.6135   -1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683    1.9125   -1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  6  2  2  0  0  0  0
 18 14  1  0  0  0  0
 30 26  1  0  0  0  0
 34  4  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  9 39  1  0  0  0  0
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 21 47  1  0  0  0  0
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 24 51  1  0  0  0  0
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 25 55  1  0  0  0  0
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 34 58  1  6  0  0  0
 35 59  1  0  0  0  0
 35 60  1  0  0  0  0
 35 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006951

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])[C@@]1([H])N([H])C(=O)C2=C(OC(=N2)[C@]([H])(N([H])C(=O)C2=C([H])SC(=N2)[C@]([H])(N([H])C(=O)C2=C([H])SC1=N2)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N6O5S2/c1-8(2)14-21-24-12(6-34-21)17(30)23-9(3)20-28-16(11(5)33-20)19(32)27-15(10(4)29)22-25-13(7-35-22)18(31)26-14/h6-10,14-15,29H,1-5H3,(H,23,30)(H,26,31)(H,27,32)/t9-,10-,14-,15-/m1/s1

> <INCHI_KEY>
BJJVHBJYOXGRRO-XEQNPHJVSA-N

> <FORMULA>
C22H26N6O5S2

> <MOLECULAR_WEIGHT>
518.61

> <EXACT_MASS>
518.140610309

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
52.25571863860387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,11R,18R)-11-[(1R)-1-hydroxyethyl]-4,7-dimethyl-18-(propan-2-yl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.1959100396666669

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.7336098529298

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.483091523846934

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8475884200125797

> <JCHEM_POLAR_SURFACE_AREA>
159.34

> <JCHEM_REFRACTIVITY>
127.34379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,11R,18R)-11-[(1R)-1-hydroxyethyl]-18-isopropyl-4,7-dimethyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
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    3.5157   -2.5819    1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3242   -2.0095   -1.2879 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4286   -1.7536   -2.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8560   -0.9895    0.2675 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.1549    3.3825   -0.2123 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3202    3.0147   -1.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2423    0.8981    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8307    2.2126    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3506    0.4831    1.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816   -2.3427   -1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901   -1.1216    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664   -3.9675    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -3.1726    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138   -1.5040    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3816   -2.8485    0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426   -3.5356    2.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651   -4.6388   -2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0878    0.2614   -2.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705   -0.5809   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580   -2.0693    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8673   -1.4258   -0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7347    0.0151    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2530   -1.6815    2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0608    3.5760    1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443    4.3699   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975    3.2960   -2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    3.6135   -1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683    1.9125   -1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 22 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 28 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
  6  2  2  0
 18 14  1  0
 30 26  1  0
 34  4  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  9 39  1  0
 10 40  1  1
 11 41  1  6
 12 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 17 46  1  0
 21 47  1  0
 22 48  1  1
 23 49  1  1
 24 50  1  0
 24 51  1  0
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 25 53  1  0
 25 54  1  0
 25 55  1  0
 29 56  1  0
 33 57  1  0
 34 58  1  6
 35 59  1  0
 35 60  1  0
 35 61  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       5.509   1.261   1.192  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.166   1.484   0.546  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.422   2.552   0.654  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.312   2.440  -0.026  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.335   1.234  -0.608  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.475   0.615  -0.271  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.825  -0.725  -0.737  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.067  -0.966  -0.951  0.00  0.00           O+0
HETATM    9  N   UNK     0       2.870  -1.755  -0.960  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.770  -2.031  -0.077  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.245  -3.023   0.993  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.516  -2.582   1.635  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.236  -3.337   1.883  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.656  -2.731  -0.808  0.00  0.00           C+0
HETATM   15  N   UNK     0      -0.324  -2.010  -1.288  0.00  0.00           N+0
HETATM   16  C   UNK     0      -1.312  -2.586  -1.930  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.251  -3.953  -2.059  0.00  0.00           C+0
HETATM   18  S   UNK     0       0.219  -4.314  -1.252  0.00  0.00           S+0
HETATM   19  C   UNK     0      -2.429  -1.754  -2.477  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.083  -2.141  -3.480  0.00  0.00           O+0
HETATM   21  N   UNK     0      -2.782  -0.501  -1.881  0.00  0.00           N+0
HETATM   22  C   UNK     0      -2.737  -0.264  -0.452  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.856  -0.990   0.268  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.210  -0.556  -0.202  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.762  -0.790   1.758  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.868   1.221  -0.245  0.00  0.00           C+0
HETATM   27  N   UNK     0      -1.912   1.907   0.340  0.00  0.00           N+0
HETATM   28  C   UNK     0      -2.022   3.184   0.519  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.184   3.777   0.069  0.00  0.00           C+0
HETATM   30  S   UNK     0      -4.027   2.422  -0.583  0.00  0.00           S+0
HETATM   31  C   UNK     0      -0.913   3.914   1.184  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.238   4.878   1.964  0.00  0.00           O+0
HETATM   33  N   UNK     0       0.456   3.622   1.017  0.00  0.00           N+0
HETATM   34  C   UNK     0       1.155   3.382  -0.212  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.320   3.015  -1.384  0.00  0.00           C+0
HETATM   36  H   UNK     0       6.242   0.898   0.437  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.831   2.213   1.635  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.351   0.483   1.961  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.982  -2.343  -1.819  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.390  -1.122   0.402  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.466  -3.967   0.416  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.653  -3.173   2.565  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.514  -1.504   1.892  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.382  -2.849   0.975  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.543  -3.536   2.790  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.965  -4.639  -2.556  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.088   0.261  -2.557  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.771  -0.581  -0.068  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.758  -2.069   0.061  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.867  -1.426  -0.431  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.151   0.126  -1.075  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.735   0.015   0.606  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.253  -1.682   2.235  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.369   0.101   2.019  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.712  -0.701   2.109  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.510   4.823   0.104  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.061   3.576   1.895  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.644   4.370  -0.474  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.898   3.296  -2.318  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.586   3.614  -1.428  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.168   1.913  -1.514  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   34                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    2                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   39                                                  
CONECT   10    9   11   14   40                                             
CONECT   11   10   12   13   41                                             
CONECT   12   11   42   43   44                                             
CONECT   13   11   45                                                       
CONECT   14   10   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18   46                                                  
CONECT   18   17   14                                                       
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   47                                                  
CONECT   22   21   23   26   48                                             
CONECT   23   22   24   25   49                                             
CONECT   24   23   50   51   52                                             
CONECT   25   23   53   54   55                                             
CONECT   26   22   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30   56                                                  
CONECT   30   29   26                                                       
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   57                                                  
CONECT   34   33   35    4   58                                             
CONECT   35   34   59   60   61                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    9                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   12                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   17                                                            
CONECT   47   21                                                            
CONECT   48   22                                                            
CONECT   49   23                                                            
CONECT   50   24                                                            
CONECT   51   24                                                            
CONECT   52   24                                                            
CONECT   53   25                                                            
CONECT   54   25                                                            
CONECT   55   25                                                            
CONECT   56   29                                                            
CONECT   57   33                                                            
CONECT   58   34                                                            
CONECT   59   35                                                            
CONECT   60   35                                                            
CONECT   61   35                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  128    0
END

RDKit          3D

61 64  0  0  0  0  0  0  0  0999 V2000
    5.5090    1.2611    1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656    1.4835    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216    2.5522    0.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116    2.4397   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348    1.2338   -0.6078 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750    0.6153   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250   -0.7247   -0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0667   -0.9656   -0.9508 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701   -1.7552   -0.9601 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702   -2.0309   -0.0768 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2454   -3.0228    0.9929 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5157   -2.5819    1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363   -3.3370    1.8832 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555   -2.7307   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242   -2.0095   -1.2879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124   -2.5862   -1.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510   -3.9529   -2.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2186   -4.3141   -1.2515 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286   -1.7536   -2.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0834   -2.1409   -3.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7824   -0.5009   -1.8806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366   -0.2643   -0.4517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8560   -0.9895    0.2675 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2104   -0.5561   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7617   -0.7903    1.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681    1.2211   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122    1.9065    0.3396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219    3.1845    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1836    3.7768    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0270    2.4225   -0.5829 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130    3.9138    1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385    4.8777    1.9641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556    3.6221    1.0166 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549    3.3825   -0.2123 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3202    3.0147   -1.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2423    0.8981    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8307    2.2126    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3506    0.4831    1.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816   -2.3427   -1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901   -1.1216    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664   -3.9675    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -3.1726    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138   -1.5040    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3816   -2.8485    0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426   -3.5356    2.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651   -4.6388   -2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0878    0.2614   -2.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705   -0.5809   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580   -2.0693    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8673   -1.4258   -0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1511    0.1263   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7347    0.0151    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2530   -1.6815    2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3691    0.1009    2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119   -0.7009    2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5103    4.8234    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608    3.5760    1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443    4.3699   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975    3.2960   -2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    3.6135   -1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683    1.9125   -1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 22 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 28 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
  6  2  2  0
 18 14  1  0
 30 26  1  0
 34  4  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  9 39  1  0
 10 40  1  1
 11 41  1  6
 12 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 17 46  1  0
 21 47  1  0
 22 48  1  1
 23 49  1  1
 24 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 29 56  1  0
 33 57  1  0
 34 58  1  6
 35 59  1  0
 35 60  1  0
 35 61  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₂H₂₆N₆O₅S₂

Average Mass

518.6100 Da

Monoisotopic Mass

518.14061 Da

IUPAC Name

(4R,11R,18R)-11-[(1R)-1-hydroxyethyl]-4,7-dimethyl-18-(propan-2-yl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione

Traditional Name

(4R,11R,18R)-11-[(1R)-1-hydroxyethyl]-18-isopropyl-4,7-dimethyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione

CAS Registry Number

Not Available

SMILES

CC(C)[C@H]1NC(=O)C2=CSC(=N2)[C@H](NC(=O)C2=C(C)OC(=N2)[C@@H](C)NC(=O)C2=CSC1=N2)[C@@H](C)O

InChI Identifier

InChI=1S/C22H26N6O5S2/c1-8(2)14-21-24-12(6-34-21)17(30)23-9(3)20-28-16(11(5)33-20)19(32)27-15(10(4)29)22-25-13(7-35-22)18(31)26-14/h6-10,14-15,29H,1-5H3,(H,23,30)(H,26,31)(H,27,32)/t9-,10-,14-,15-/m1/s1

InChI Key

BJJVHBJYOXGRRO-XEQNPHJVSA-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
Oscillataria sp.	-	KNApSAcK
Oscillatoria sp.	NPAtlas	17328572

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	1.93	ALOGPS
logP	1.2	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.48	ChemAxon
pKa (Strongest Basic)	-0.85	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.34 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	127.34 m³·mol⁻¹	ChemAxon
Polarizability	52.26 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA008463

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00040634

Chemspider ID

17214458

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16115401

PDB ID

Not Available

ChEBI ID

66354

Good Scents ID

Not Available

References

General References

Showing NP-Card for Venturamide B (NP0006951)

MOL for NP0006951 (Venturamide B)

3D MOL for NP0006951 (Venturamide B)

3D SDF for NP0006951 (Venturamide B)

3D-SDF for NP0006951 (Venturamide B)

PDB for NP0006951 (Venturamide B)

3D PDB for NP0006951 (Venturamide B)

SMILES for NP0006951 (Venturamide B)

INCHI for NP0006951 (Venturamide B)

Structure for NP0006951 (Venturamide B)

3D Structure for NP0006951 (Venturamide B)