NP-MRD: Showing NP-Card for Venturicidin A (NP0021511)

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Record Information

Version

2.0

Created at

2021-01-06 06:47:50 UTC

Updated at

2021-07-15 17:36:33 UTC

NP-MRD ID

NP0021511

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Venturicidin A

Provided By

NPAtlas

Description

Venturicidin A is found in Streptomyces. Venturicidin A was first documented in 2008 (PMID: 18667785). Based on a literature review a small amount of articles have been published on Venturicidin A (PMID: 33356258) (PMID: 32424122) (PMID: 31450430).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108003D          

120122  0  0  0  0            999 V2000
    9.3012    2.0591   -2.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633    2.3197   -1.6286 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.0581    4.2479   -0.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4279    2.3848    0.9457 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4570    3.3433    2.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1640    1.5361    0.8264 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9267    0.9816    2.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5991    3.4051    1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    1.4602    0.2206 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.6089   -0.7550   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

120122  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042108003D          

120122  0  0  0  0            999 V2000
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    6.7428    0.9945    2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    2.7586   -0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006    3.7553    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4451    2.9382    2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2497    4.2608    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250    1.0464    1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647    2.1683    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386    0.8572   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -1.7430   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4876   -0.6903   -1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354   -0.8821    0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330   -1.1739   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432   -3.7382    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155   -3.0907   -1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365   -3.1906   -1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5733   -0.1451   -2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6302    0.6729   -3.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816    1.7995   -3.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    2.2384   -2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0021511

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])([C@@]([H])(C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[C@]2(O[H])O[C@@]([H])(C(=C([H])C2([H])[H])C([H])([H])[H])\C(=C([H])/C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC(=O)N([H])[H])C2([H])[H])\C([H])=C([H])/[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H67NO11/c1-10-32(43)29(8)36(45)26(5)20-28(7)38-27(6)19-23(2)15-16-31(50-35-21-33(51-40(42)47)37(46)30(9)49-35)14-12-11-13-24(3)39-25(4)17-18-41(48,53-39)22-34(44)52-38/h13,15-17,23,26-31,33,35-39,45-46,48H,10-12,14,18-22H2,1-9H3,(H2,42,47)/b16-15-,24-13-/t23-,26+,27+,28+,29+,30+,31+,33+,35-,36-,37+,38-,39+,41+/m0/s1

> <INCHI_KEY>
HHQKNFDAEDTRJK-XJPVXVSNSA-N

> <FORMULA>
C41H67NO11

> <MOLECULAR_WEIGHT>
749.983

> <EXACT_MASS>
749.471411981

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
84.73241343324828

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,6R)-3-hydroxy-6-{[(1R,5S,6R,8R,9Z,11R,15Z,17R)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy}-2-methyloxan-4-yl carbamate

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
6.831527909333331

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.179062558348676

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.693836778118397

> <JCHEM_PKA_STRONGEST_BASIC>
-3.001417911815169

> <JCHEM_POLAR_SURFACE_AREA>
184.07

> <JCHEM_REFRACTIVITY>
202.12770000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,6R)-3-hydroxy-6-{[(1R,5S,6R,8R,9Z,11R,15Z,17R)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy}-2-methyloxan-4-yl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

120122  0  0  0  0  0  0  0  0999 V2000
    9.3012    2.0591   -2.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633    2.3197   -1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7944    3.0452   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0581    4.2479   -0.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4279    2.3848    0.9457 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4570    3.3433    2.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1640    1.5361    0.8264 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9267    0.9816    2.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9754    2.2637    0.3827 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5991    3.4051    1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    1.4602    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6565    0.3651   -0.7649 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6089   -0.7550   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714   -0.2462   -0.9261 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7780   -0.7548    0.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4958   -2.0312    0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592   -2.1922    1.7799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363   -3.2407   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780   -4.2137   -0.1716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3256   -3.7801   -1.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499   -5.5735   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856   -6.6659    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205   -6.3975    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695   -7.5155    0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2836   -4.9921    0.8061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0964   -4.2820    1.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669   -4.8670    1.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -5.5604    3.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747   -4.1435    1.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3013   -2.9799    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808   -1.9370    1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290   -0.5280    1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2864   -0.1166   -0.0900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7298    1.1578   -0.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0795    1.2389   -0.2418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7392    1.7818    1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0312    2.4976    0.7062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8570    3.9017    0.6713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5467    4.7552    1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4222    6.1619    1.5089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3678    4.2346    2.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6060    2.0310   -0.6054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0546    0.7277   -0.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6072    2.2273   -1.7005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7933    3.5701   -2.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2985    2.0326   -1.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812   -0.4822   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006    0.3768   -1.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337    1.5346   -0.9753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3061    2.7529   -1.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4606    1.4851   -0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601    0.6063   -1.6241 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0030    1.3758   -2.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8412    1.4668   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       9.301   2.059  -2.035  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.863   2.320  -1.629  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.794   3.045  -0.320  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.058   4.248  -0.312  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.428   2.385   0.946  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.457   3.343   2.067  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.164   1.536   0.826  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.927   0.982   2.112  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.975   2.264   0.383  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.599   3.405   1.361  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.737   1.460   0.221  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.656   0.365  -0.765  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.609  -0.755  -0.520  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.271  -0.246  -0.926  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.778  -0.755   0.268  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.496  -2.031   0.627  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.959  -2.192   1.780  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.736  -3.241  -0.154  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.578  -4.214  -0.172  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.326  -3.780  -1.144  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.150  -5.574  -0.553  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.286  -6.666   0.039  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.921  -6.397   0.511  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.869  -7.516   0.727  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.284  -4.992   0.806  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.096  -4.282   1.038  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.167  -4.867   1.982  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.785  -5.560   3.248  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.275  -4.144   1.879  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.301  -2.980   0.975  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.281  -1.937   1.326  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.829  -0.528   1.291  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.286  -0.117  -0.090  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.730   1.158  -0.025  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.080   1.239  -0.242  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.739   1.782   1.004  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.031   2.498   0.706  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.857   3.902   0.671  0.00  0.00           O+0
HETATM   39  C   UNK     0      -7.547   4.755   1.490  0.00  0.00           C+0
HETATM   40  N   UNK     0      -7.422   6.162   1.509  0.00  0.00           N+0
HETATM   41  O   UNK     0      -8.368   4.235   2.301  0.00  0.00           O+0
HETATM   42  C   UNK     0      -7.606   2.031  -0.605  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.055   0.728  -0.563  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.607   2.227  -1.700  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.793   3.570  -2.381  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.298   2.033  -1.357  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.281  -0.482  -1.048  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.501   0.377  -1.700  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.034   1.535  -0.975  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.306   2.753  -1.872  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.461   1.485  -0.751  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.260   0.606  -1.624  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.003   1.376  -2.719  0.00  0.00           C+0
HETATM   54  H   UNK     0       9.841   1.467  -1.290  0.00  0.00           H+0
HETATM   55  H   UNK     0       9.267   1.464  -2.968  0.00  0.00           H+0
HETATM   56  H   UNK     0       9.855   2.998  -2.216  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.381   2.923  -2.416  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.378   1.337  -1.479  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.257   1.628   1.131  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.550   4.418   1.710  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.454   3.213   2.610  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.720   3.225   2.861  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.486   0.674   0.216  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.743   0.995   2.653  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.141   2.759  -0.636  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.601   3.755   0.945  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.445   2.938   2.335  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.250   4.261   1.292  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.425   1.046   1.269  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.865   2.168   0.057  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.939   0.857  -1.763  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.082  -1.743  -0.806  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.488  -0.690  -1.195  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.835  -0.882   0.543  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.433  -1.174  -1.613  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.643  -3.738   0.307  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.015  -3.091  -1.209  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.137  -3.191  -1.798  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.188  -5.625  -1.645  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.161  -5.669  -0.132  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.729  -7.657   0.042  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.765  -7.195   1.312  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.425  -8.379   1.252  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.278  -7.914  -0.231  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.754  -4.593  -0.116  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.706  -5.859   3.797  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.238  -6.508   3.033  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.103  -4.942   3.867  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.150  -4.441   2.485  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.308  -2.481   1.115  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.296  -3.265  -0.102  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.871  -2.078   2.354  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.479  -1.980   0.562  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.693  -0.522   2.019  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.089   0.155   1.743  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.186  -0.770  -0.303  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.521   0.239  -0.431  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.042   2.404   1.604  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.980   0.911   1.649  0.00  0.00           H+0
HETATM  100  H   UNK     0      -7.798   2.281   1.493  0.00  0.00           H+0
HETATM  101  H   UNK     0      -8.272   6.756   1.433  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.500   6.601   1.596  0.00  0.00           H+0
HETATM  103  H   UNK     0      -8.494   2.665  -0.863  0.00  0.00           H+0
HETATM  104  H   UNK     0      -8.496   0.503   0.300  0.00  0.00           H+0
HETATM  105  H   UNK     0      -6.851   1.461  -2.497  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.793   4.018  -2.644  0.00  0.00           H+0
HETATM  107  H   UNK     0      -7.343   3.490  -3.339  0.00  0.00           H+0
HETATM  108  H   UNK     0      -7.375   4.254  -1.726  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.138  -1.530  -1.281  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.228   0.244  -2.742  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.470   1.687   0.027  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.755   3.579  -1.294  0.00  0.00           H+0
HETATM  113  H   UNK     0      -0.367   3.124  -2.329  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.988   2.497  -2.708  0.00  0.00           H+0
HETATM  115  H   UNK     0       0.699   1.212   0.319  0.00  0.00           H+0
HETATM  116  H   UNK     0       0.848   2.535  -0.859  0.00  0.00           H+0
HETATM  117  H   UNK     0       0.573  -0.145  -2.145  0.00  0.00           H+0
HETATM  118  H   UNK     0       2.630   0.673  -3.306  0.00  0.00           H+0
HETATM  119  H   UNK     0       1.282   1.800  -3.461  0.00  0.00           H+0
HETATM  120  H   UNK     0       2.538   2.238  -2.300  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3   57   58                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   59                                             
CONECT    6    5   60   61   62                                             
CONECT    7    5    8    9   63                                             
CONECT    8    7   64                                                       
CONECT    9    7   10   11   65                                             
CONECT   10    9   66   67   68                                             
CONECT   11    9   12   69   70                                             
CONECT   12   11   13   14   71                                             
CONECT   13   12   72   73   74                                             
CONECT   14   12   15   52   75                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   76   77                                             
CONECT   19   18   20   21   26                                             
CONECT   20   19   78                                                       
CONECT   21   19   22   79   80                                             
CONECT   22   21   23   81                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   82   83   84                                             
CONECT   25   23   26   27   85                                             
CONECT   26   25   19                                                       
CONECT   27   25   28   29                                                  
CONECT   28   27   86   87   88                                             
CONECT   29   27   30   89                                                  
CONECT   30   29   31   90   91                                             
CONECT   31   30   32   92   93                                             
CONECT   32   31   33   94   95                                             
CONECT   33   32   34   47   96                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   46   97                                             
CONECT   36   35   37   98   99                                             
CONECT   37   36   38   42  100                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39  101  102                                                  
CONECT   41   39                                                            
CONECT   42   37   43   44  103                                             
CONECT   43   42  104                                                       
CONECT   44   42   45   46  105                                             
CONECT   45   44  106  107  108                                             
CONECT   46   44   35                                                       
CONECT   47   33   48  109                                                  
CONECT   48   47   49  110                                                  
CONECT   49   48   50   51  111                                             
CONECT   50   49  112  113  114                                             
CONECT   51   49   52  115  116                                             
CONECT   52   51   53   14  117                                             
CONECT   53   52  118  119  120                                             
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    2                                                            
CONECT   59    5                                                            
CONECT   60    6                                                            
CONECT   61    6                                                            
CONECT   62    6                                                            
CONECT   63    7                                                            
CONECT   64    8                                                            
CONECT   65    9                                                            
CONECT   66   10                                                            
CONECT   67   10                                                            
CONECT   68   10                                                            
CONECT   69   11                                                            
CONECT   70   11                                                            
CONECT   71   12                                                            
CONECT   72   13                                                            
CONECT   73   13                                                            
CONECT   74   13                                                            
CONECT   75   14                                                            
CONECT   76   18                                                            
CONECT   77   18                                                            
CONECT   78   20                                                            
CONECT   79   21                                                            
CONECT   80   21                                                            
CONECT   81   22                                                            
CONECT   82   24                                                            
CONECT   83   24                                                            
CONECT   84   24                                                            
CONECT   85   25                                                            
CONECT   86   28                                                            
CONECT   87   28                                                            
CONECT   88   28                                                            
CONECT   89   29                                                            
CONECT   90   30                                                            
CONECT   91   30                                                            
CONECT   92   31                                                            
CONECT   93   31                                                            
CONECT   94   32                                                            
CONECT   95   32                                                            
CONECT   96   33                                                            
CONECT   97   35                                                            
CONECT   98   36                                                            
CONECT   99   36                                                            
CONECT  100   37                                                            
CONECT  101   40                                                            
CONECT  102   40                                                            
CONECT  103   42                                                            
CONECT  104   43                                                            
CONECT  105   44                                                            
CONECT  106   45                                                            
CONECT  107   45                                                            
CONECT  108   45                                                            
CONECT  109   47                                                            
CONECT  110   48                                                            
CONECT  111   49                                                            
CONECT  112   50                                                            
CONECT  113   50                                                            
CONECT  114   50                                                            
CONECT  115   51                                                            
CONECT  116   51                                                            
CONECT  117   52                                                            
CONECT  118   53                                                            
CONECT  119   53                                                            
CONECT  120   53                                                            
MASTER        0    0    0    0    0    0    0    0  120    0  244    0
END

RDKit          3D

120122  0  0  0  0  0  0  0  0999 V2000
    9.3012    2.0591   -2.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633    2.3197   -1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7944    3.0452   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0581    4.2479   -0.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4279    2.3848    0.9457 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4570    3.3433    2.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1640    1.5361    0.8264 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9267    0.9816    2.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9754    2.2637    0.3827 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5991    3.4051    1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    1.4602    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6565    0.3651   -0.7649 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6089   -0.7550   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714   -0.2462   -0.9261 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7780   -0.7548    0.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4958   -2.0312    0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592   -2.1922    1.7799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363   -3.2407   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780   -4.2137   -0.1716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3256   -3.7801   -1.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2856   -6.6659    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4222    6.1619    1.5089 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6072    2.2273   -1.7005 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.5006    0.3768   -1.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337    1.5346   -0.9753 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.4606    1.4851   -0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601    0.6063   -1.6241 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0030    1.3758   -2.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8412    1.4668   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3806    2.9226   -2.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3785    1.3367   -1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2566    1.6281    1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5498    4.4181    1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4545    3.2132    2.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202    3.2249    2.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4862    0.6743    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    0.9945    2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6006    3.7553    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4451    2.9382    2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2497    4.2608    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250    1.0464    1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647    2.1683    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386    0.8572   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -1.7430   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4876   -0.6903   -1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354   -0.8821    0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330   -1.1739   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432   -3.7382    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155   -3.0907   -1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365   -3.1906   -1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
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  9 11  1  0
 11 12  1  0
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 18 19  1  0
 19 20  1  6
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 22 23  2  0
 23 24  1  0
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  6 60  1  0
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  6 62  1  0
  7 63  1  6
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  9 65  1  6
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 31 93  1  0
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 53119  1  0
 53120  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
{[(2R,3R,4R,6R)-3-hydroxy-6-{[(1R,5S,6R,8R,9Z,11R,15Z,17R)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy}-2-methyloxan-4-yl]oxy}methanimidate	Generator

Chemical Formula

C₄₁H₆₇NO₁₁

Average Mass

749.9830 Da

Monoisotopic Mass

749.47141 Da

IUPAC Name

(2R,3R,4R,6R)-3-hydroxy-6-{[(1R,5S,6R,8R,9Z,11R,15Z,17R)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy}-2-methyloxan-4-yl carbamate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(=O)[C@@H](C)[C@@H](O)[C@H](C)C[C@@H](C)[C@H]1OC(=O)C[C@@]2(O)CC=C(C)[C@H](O2)\C(C)=C/CCC[C@@H](O[C@H]2C[C@@H](OC(N)=O)[C@H](O)[C@@H](C)O2)\C=C/[C@H](C)C[C@H]1C

InChI Identifier

InChI=1S/C41H67NO11/c1-10-32(43)29(8)36(45)26(5)20-28(7)38-27(6)19-23(2)15-16-31(50-35-21-33(51-40(42)47)37(46)30(9)49-35)14-12-11-13-24(3)39-25(4)17-18-41(48,53-39)22-34(44)52-38/h13,15-17,23,26-31,33,35-39,45-46,48H,10-12,14,18-22H2,1-9H3,(H2,42,47)/b16-15-,24-13-/t23-,26+,27+,28+,29+,30+,31+,33+,35-,36-,37+,38-,39+,41+/m0/s1

InChI Key

HHQKNFDAEDTRJK-XJPVXVSNSA-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
Streptomyces	NPAtlas	5002371

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	4.38	ALOGPS
logP	6.83	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	11.69	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	184.07 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	202.13 m³·mol⁻¹	ChemAxon
Polarizability	84.73 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA006299

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30646769

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101306902

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li H, Zhang M, Li H, Yu H, Chen S, Wu W, Sun P: Discovery of Venturicidin Congeners and Identification of the Biosynthetic Gene Cluster from Streptomyces sp. NRRL S-4. J Nat Prod. 2021 Jan 22;84(1):110-119. doi: 10.1021/acs.jnatprod.0c01177. Epub 2020 Dec 23. [PubMed:33356258 ]
Yarlagadda V, Medina R, Wright GD: Venturicidin A, A Membrane-active Natural Product Inhibitor of ATP synthase Potentiates Aminoglycoside Antibiotics. Sci Rep. 2020 May 18;10(1):8134. doi: 10.1038/s41598-020-64756-0. [PubMed:32424122 ]
Lin J, Weixler D, Daboss S, Seibold GM, Andronescu C, Schuhmann W, Kranz C: Time-resolved ATP measurements during vesicle respiration. Talanta. 2019 Dec 1;205:120083. doi: 10.1016/j.talanta.2019.06.083. Epub 2019 Jun 29. [PubMed:31450430 ]
Otoguro K, Ishiyama A, Namatame M, Nishihara A, Furusawa T, Masuma R, Shiomi K, Takahashi Y, Yamada H, Omura S: Selective and potent in vitro antitrypanosomal activities of ten microbial metabolites. J Antibiot (Tokyo). 2008 Jun;61(6):372-8. doi: 10.1038/ja.2008.52. [PubMed:18667785 ]

Showing NP-Card for Venturicidin A (NP0021511)

MOL for NP0021511 (Venturicidin A)

3D MOL for NP0021511 (Venturicidin A)

3D SDF for NP0021511 (Venturicidin A)

3D-SDF for NP0021511 (Venturicidin A)

PDB for NP0021511 (Venturicidin A)

3D PDB for NP0021511 (Venturicidin A)

SMILES for NP0021511 (Venturicidin A)

INCHI for NP0021511 (Venturicidin A)

Structure for NP0021511 (Venturicidin A)

3D Structure for NP0021511 (Venturicidin A)