Np mrd loader

Showing NP-Card for Tetranactin (NP0021529)

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Record Information
Version2.0
Created at2021-01-06 06:49:20 UTC
Updated at2021-07-15 17:36:36 UTC
NP-MRD IDNP0021529
Secondary Accession NumbersNone
Natural Product Identification
Common NameTetranactin
Provided ByNPAtlasNPAtlas Logo
Description(1R,2S,5R,7R,10S,11R,14R,16R,19R,20S,23R,25S,28S,29R,32S,34S)-5,14,23,32-tetraethyl-2,11,20,29-tetramethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.1⁷,¹⁰.1¹⁶,¹⁹.1²⁵,²⁸]Tetracontane-3,12,21,30-tetrone belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Tetranactin is found in Streptomyces, Streptomyces araujoniae, Streptomyces aureus, Streptomyces aureus strain S-3466, Streptomyces globisporus and Streptomyces griseus. Tetranactin was first documented in 1971 (PMID: 5091210). Based on a literature review very few articles have been published on (1R,2S,5R,7R,10S,11R,14R,16R,19R,20S,23R,25S,28S,29R,32S,34S)-5,14,23,32-tetraethyl-2,11,20,29-tetramethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.1⁷,¹⁰.1¹⁶,¹⁹.1²⁵,²⁸]Tetracontane-3,12,21,30-tetrone.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0021529 (Tetranactin)


  Mrv1652307042108003D          

128132  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0021529 (Tetranactin)

     RDKit          3D

128132  0  0  0  0  0  0  0  0999 V2000
   -4.4364   -5.9515   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0021529 (Tetranactin)


  Mrv1652307042108003D          

128132  0  0  0  0            999 V2000
   -4.4364   -5.9515   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767   -5.4783    0.1293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6286   -4.3189   -0.4687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5398   -3.1506   -0.7772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9346   -2.3900    0.4500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2786   -2.7867    1.0009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7832   -1.4799    1.5695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0522   -0.4708    0.7448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9388   -1.0492    0.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9196    0.2332   -0.2674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9307   -0.6927   -0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0946    0.7944   -1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5344   -0.0130   -2.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9479    2.1462   -1.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6644    3.0609   -0.4660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8030    4.0629   -0.4387 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.0799    5.6727   -0.6518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195    5.2307   -0.6437 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3789    7.2429   -0.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5646    4.3188    1.1194 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3657    4.9313    2.2762 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4309    3.9717    3.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746    3.0040    0.6878 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2535    3.1884   -0.3420 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6330    3.0668    0.2105 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0140    1.6093   -0.0691 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7022    1.0206   -0.5860 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1767    2.1311   -1.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0920   -0.0395   -1.6173 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8538   -0.7296   -2.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673   -1.0082   -1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2776   -0.6824   -1.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6599   -2.2103   -0.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769   -2.5979    0.2692 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8808   -2.1017    1.6809 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1610   -2.5772    2.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7306   -4.1296    0.3536 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3828   -4.7653    0.3067 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5218   -6.1357   -0.3426 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3157   -6.2463   -1.2161 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5602   -4.9665   -0.9770 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4298   -4.0739   -0.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -5.1952   -0.2174 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4870   -6.0436    1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -3.9047    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4874   -2.9320    0.3693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541   -3.8453    0.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9595   -6.1844   -1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2432   -5.2385   -1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9019   -6.9005   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485   -6.3175    0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -5.2915    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980   -4.6572   -1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4076   -3.4174   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9254   -2.4472   -1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1840   -2.5848    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9661   -3.1871    0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2037   -3.5045    1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8672   -1.3881    1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4607   -1.4135    2.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6941    0.3343    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4895    1.0220    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7317   -1.0062   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4730   -1.5408   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4304   -0.0763   -1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6782    2.5312    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7351    3.4479   -0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7614    4.7291    0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0364    5.9136   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8860    4.5722   -2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1211    4.6365   -2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2816    3.8700   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5461    2.9654   -0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0254    5.6103   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1590    5.6543    1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461    3.8534    1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8973    3.7781    1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    5.2665    2.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265    6.7400    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3427    4.1399   -0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062    5.1958   -2.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0135    5.0361   -2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290    6.6337   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5655    4.0878    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955    5.8262    2.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3425    5.3037    1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4195    3.4461    3.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670    3.1745    3.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989    4.4492    4.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    2.3950    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201    2.5295    1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017    4.1171   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3310    3.7329   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6843    3.1901    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3298    1.0818    0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7796    1.5912   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    0.6339    0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5145    0.5505   -2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6389   -2.3566   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0391   -2.5424    2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4701   -6.1585   -0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6546   -6.3040   -2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2700   -4.5415   -1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7363   -5.3697    1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865   -6.7822    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 53127  1  0  0  0  0
 53128  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021529

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H72O12/c1-9-29-21-33-13-17-38(49-33)26(6)42(46)54-31(11-3)23-35-15-19-40(51-35)28(8)44(48)56-32(12-4)24-36-16-20-39(52-36)27(7)43(47)55-30(10-2)22-34-14-18-37(50-34)25(5)41(45)53-29/h25-40H,9-24H2,1-8H3/t25-,26+,27+,28-,29-,30-,31-,32+,33-,34-,35+,36+,37+,38-,39-,40+/m1/s1

> <INCHI_KEY>
NKNPHSJWQZXWIX-IHVCJMBDSA-N

> <FORMULA>
C44H72O12

> <MOLECULAR_WEIGHT>
793.048

> <EXACT_MASS>
792.502377758

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
88.82799526317166

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5R,7R,10S,11R,14R,16R,19R,20S,23R,25S,28S,29R,32S,34S)-5,14,23,32-tetraethyl-2,11,20,29-tetramethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.1^{7,10}.1^{16,19}.1^{25,28}]tetracontane-3,12,21,30-tetrone

> <ALOGPS_LOGP>
5.31

> <JCHEM_LOGP>
7.525158543999996

> <ALOGPS_LOGS>
-6.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5700221204646714

> <JCHEM_POLAR_SURFACE_AREA>
142.12

> <JCHEM_REFRACTIVITY>
207.4428

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.65e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5R,7R,10S,11R,14R,16R,19R,20S,23R,25S,28S,29R,32S,34S)-5,14,23,32-tetraethyl-2,11,20,29-tetramethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.1^{7,10}.1^{16,19}.1^{25,28}]tetracontane-3,12,21,30-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0021529 (Tetranactin)

     RDKit          3D

128132  0  0  0  0  0  0  0  0999 V2000
   -4.4364   -5.9515   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767   -5.4783    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286   -4.3189   -0.4687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5398   -3.1506   -0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9346   -2.3900    0.4500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2786   -2.7867    1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7832   -1.4799    1.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0522   -0.4708    0.7448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9388   -1.0492    0.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9196    0.2332   -0.2674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9307   -0.6927   -0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0946    0.7944   -1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5344   -0.0130   -2.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9479    2.1462   -1.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0021529 (Tetranactin)

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      -4.436  -5.952  -0.843  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.377  -5.478   0.129  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.629  -4.319  -0.469  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.540  -3.151  -0.777  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.935  -2.390   0.450  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.279  -2.787   1.001  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.783  -1.480   1.569  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.052  -0.471   0.745  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.939  -1.049   0.206  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.920   0.233  -0.267  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.931  -0.693  -0.908  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.095   0.794  -1.369  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.534  -0.013  -2.155  0.00  0.00           O+0
HETATM   14  O   UNK     0      -4.948   2.146  -1.524  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.664   3.061  -0.466  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.803   4.063  -0.439  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.943   4.823  -1.725  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.339   3.687  -0.773  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.094   4.980  -0.058  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.746   4.797   1.397  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.232   4.827   1.355  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.975   5.690   0.149  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.080   5.673  -0.652  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.220   5.231  -0.644  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.081   5.529  -2.114  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.445   5.996  -0.310  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.379   7.243  -0.424  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.553   5.279   0.097  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.565   4.319   1.119  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.366   4.931   2.276  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.431   3.972   3.418  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.175   3.004   0.688  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.253   3.188  -0.342  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.633   3.067   0.211  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.014   1.609  -0.069  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.702   1.021  -0.586  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.177   2.131  -1.246  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.092  -0.040  -1.617  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.854  -0.730  -2.152  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.067  -1.008  -1.073  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.278  -0.682  -1.043  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.660  -2.210  -0.620  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.677  -2.598   0.269  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.881  -2.102   1.681  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.161  -2.577   2.295  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.731  -4.130   0.354  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.383  -4.765   0.307  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.522  -6.136  -0.343  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.316  -6.246  -1.216  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.560  -4.966  -0.977  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.430  -4.074  -0.397  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.292  -5.195  -0.217  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.487  -6.044   1.012  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.290  -3.905   0.221  0.00  0.00           C+0
HETATM   55  O   UNK     0       0.487  -2.932   0.369  0.00  0.00           O+0
HETATM   56  O   UNK     0      -1.654  -3.845   0.442  0.00  0.00           O+0
HETATM   57  H   UNK     0      -3.959  -6.184  -1.806  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.243  -5.239  -1.003  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.902  -6.901  -0.473  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.648  -6.317   0.223  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.771  -5.292   1.131  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.198  -4.657  -1.429  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.408  -3.417  -1.385  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.925  -2.447  -1.413  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.184  -2.585   1.265  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.966  -3.187   0.234  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.204  -3.505   1.850  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.867  -1.388   1.573  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.461  -1.414   2.649  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.694   0.334   1.452  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.489   1.022   0.264  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.732  -1.006  -0.233  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.473  -1.541  -1.435  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.430  -0.076  -1.712  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.678   2.531   0.487  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.735   3.448  -0.292  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.761   4.729   0.447  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.036   5.914  -1.473  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.886   4.572  -2.262  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.121   4.636  -2.428  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.282   3.870  -1.866  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.546   2.965  -0.462  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.025   5.610  -0.158  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.159   5.654   1.956  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.146   3.853   1.815  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.897   3.778   1.201  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.874   5.266   2.293  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.827   6.740   0.519  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.343   4.140  -0.485  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.806   5.196  -2.679  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.014   5.036  -2.437  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.129   6.634  -2.202  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.565   4.088   1.536  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.796   5.826   2.620  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.343   5.304   1.934  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.420   3.446   3.404  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.667   3.175   3.266  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.299   4.449   4.405  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.343   2.395   0.246  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.620   2.530   1.571  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.102   4.117  -0.940  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.331   3.733  -0.326  0.00  0.00           H+0
HETATM  103  H   UNK     0       5.684   3.190   1.311  0.00  0.00           H+0
HETATM  104  H   UNK     0       6.330   1.082   0.839  0.00  0.00           H+0
HETATM  105  H   UNK     0       6.780   1.591  -0.881  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.063   0.634   0.207  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.515   0.551  -2.469  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.090  -1.812  -2.297  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.579  -0.353  -3.163  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.999  -0.564  -1.464  0.00  0.00           H+0
HETATM  111  H   UNK     0       3.639  -2.357  -0.008  0.00  0.00           H+0
HETATM  112  H   UNK     0       4.785  -1.015   1.789  0.00  0.00           H+0
HETATM  113  H   UNK     0       4.039  -2.542   2.284  0.00  0.00           H+0
HETATM  114  H   UNK     0       6.793  -1.711   2.629  0.00  0.00           H+0
HETATM  115  H   UNK     0       6.790  -3.179   1.611  0.00  0.00           H+0
HETATM  116  H   UNK     0       5.988  -3.179   3.211  0.00  0.00           H+0
HETATM  117  H   UNK     0       5.347  -4.556  -0.474  0.00  0.00           H+0
HETATM  118  H   UNK     0       5.236  -4.462   1.291  0.00  0.00           H+0
HETATM  119  H   UNK     0       3.045  -4.980   1.363  0.00  0.00           H+0
HETATM  120  H   UNK     0       4.470  -6.159  -0.956  0.00  0.00           H+0
HETATM  121  H   UNK     0       3.615  -6.948   0.379  0.00  0.00           H+0
HETATM  122  H   UNK     0       2.655  -6.304  -2.287  0.00  0.00           H+0
HETATM  123  H   UNK     0       1.716  -7.155  -1.032  0.00  0.00           H+0
HETATM  124  H   UNK     0       1.270  -4.542  -1.975  0.00  0.00           H+0
HETATM  125  H   UNK     0      -0.406  -5.741  -0.914  0.00  0.00           H+0
HETATM  126  H   UNK     0      -0.494  -6.503   1.262  0.00  0.00           H+0
HETATM  127  H   UNK     0       0.736  -5.370   1.870  0.00  0.00           H+0
HETATM  128  H   UNK     0       1.287  -6.782   0.930  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3   60   61                                             
CONECT    3    2    4   56   62                                             
CONECT    4    3    5   63   64                                             
CONECT    5    4    6    9   65                                             
CONECT    6    5    7   66   67                                             
CONECT    7    6    8   68   69                                             
CONECT    8    7    9   10   70                                             
CONECT    9    8    5                                                       
CONECT   10    8   11   12   71                                             
CONECT   11   10   72   73   74                                             
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   18   75                                             
CONECT   16   15   17   76   77                                             
CONECT   17   16   78   79   80                                             
CONECT   18   15   19   81   82                                             
CONECT   19   18   20   23   83                                             
CONECT   20   19   21   84   85                                             
CONECT   21   20   22   86   87                                             
CONECT   22   21   23   24   88                                             
CONECT   23   22   19                                                       
CONECT   24   22   25   26   89                                             
CONECT   25   24   90   91   92                                             
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   32   93                                             
CONECT   30   29   31   94   95                                             
CONECT   31   30   96   97   98                                             
CONECT   32   29   33   99  100                                             
CONECT   33   32   34   37  101                                             
CONECT   34   33   35  102  103                                             
CONECT   35   34   36  104  105                                             
CONECT   36   35   37   38  106                                             
CONECT   37   36   33                                                       
CONECT   38   36   39   40  107                                             
CONECT   39   38  108  109  110                                             
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   46  111                                             
CONECT   44   43   45  112  113                                             
CONECT   45   44  114  115  116                                             
CONECT   46   43   47  117  118                                             
CONECT   47   46   48   51  119                                             
CONECT   48   47   49  120  121                                             
CONECT   49   48   50  122  123                                             
CONECT   50   49   51   52  124                                             
CONECT   51   50   47                                                       
CONECT   52   50   53   54  125                                             
CONECT   53   52  126  127  128                                             
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54    3                                                       
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    2                                                            
CONECT   61    2                                                            
CONECT   62    3                                                            
CONECT   63    4                                                            
CONECT   64    4                                                            
CONECT   65    5                                                            
CONECT   66    6                                                            
CONECT   67    6                                                            
CONECT   68    7                                                            
CONECT   69    7                                                            
CONECT   70    8                                                            
CONECT   71   10                                                            
CONECT   72   11                                                            
CONECT   73   11                                                            
CONECT   74   11                                                            
CONECT   75   15                                                            
CONECT   76   16                                                            
CONECT   77   16                                                            
CONECT   78   17                                                            
CONECT   79   17                                                            
CONECT   80   17                                                            
CONECT   81   18                                                            
CONECT   82   18                                                            
CONECT   83   19                                                            
CONECT   84   20                                                            
CONECT   85   20                                                            
CONECT   86   21                                                            
CONECT   87   21                                                            
CONECT   88   22                                                            
CONECT   89   24                                                            
CONECT   90   25                                                            
CONECT   91   25                                                            
CONECT   92   25                                                            
CONECT   93   29                                                            
CONECT   94   30                                                            
CONECT   95   30                                                            
CONECT   96   31                                                            
CONECT   97   31                                                            
CONECT   98   31                                                            
CONECT   99   32                                                            
CONECT  100   32                                                            
CONECT  101   33                                                            
CONECT  102   34                                                            
CONECT  103   34                                                            
CONECT  104   35                                                            
CONECT  105   35                                                            
CONECT  106   36                                                            
CONECT  107   38                                                            
CONECT  108   39                                                            
CONECT  109   39                                                            
CONECT  110   39                                                            
CONECT  111   43                                                            
CONECT  112   44                                                            
CONECT  113   44                                                            
CONECT  114   45                                                            
CONECT  115   45                                                            
CONECT  116   45                                                            
CONECT  117   46                                                            
CONECT  118   46                                                            
CONECT  119   47                                                            
CONECT  120   48                                                            
CONECT  121   48                                                            
CONECT  122   49                                                            
CONECT  123   49                                                            
CONECT  124   50                                                            
CONECT  125   52                                                            
CONECT  126   53                                                            
CONECT  127   53                                                            
CONECT  128   53                                                            
MASTER        0    0    0    0    0    0    0    0  128    0  264    0
END
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3D PDB for NP0021529 (Tetranactin)

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SMILES for NP0021529 (Tetranactin)
[H]C([H])([H])C([H])([H])[C@]1([H])OC(=O)[C@]([H])(C([H])([H])[H])[C@@]2([H])O[C@@]([H])(C([H])([H])C2([H])[H])C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])[C@]2([H])O[C@]([H])(C([H])([H])C2([H])[H])C([H])([H])[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])[C@@]2([H])O[C@]([H])(C([H])([H])C2([H])[H])C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])[C@]2([H])O[C@@]([H])(C([H])([H])C2([H])[H])C1([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H]
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INCHI for NP0021529 (Tetranactin)
InChI=1S/C44H72O12/c1-9-29-21-33-13-17-38(49-33)26(6)42(46)54-31(11-3)23-35-15-19-40(51-35)28(8)44(48)56-32(12-4)24-36-16-20-39(52-36)27(7)43(47)55-30(10-2)22-34-14-18-37(50-34)25(5)41(45)53-29/h25-40H,9-24H2,1-8H3/t25-,26+,27+,28-,29-,30-,31-,32+,33-,34-,35+,36+,37+,38-,39-,40+/m1/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC44H72O12
Average Mass793.0480 Da
Monoisotopic Mass792.50238 Da
IUPAC Name(1R,2S,5R,7R,10S,11R,14R,16R,19R,20S,23R,25S,28S,29R,32S,34S)-5,14,23,32-tetraethyl-2,11,20,29-tetramethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.1^{7,10}.1^{16,19}.1^{25,28}]tetracontane-3,12,21,30-tetrone
Traditional Name(1R,2S,5R,7R,10S,11R,14R,16R,19R,20S,23R,25S,28S,29R,32S,34S)-5,14,23,32-tetraethyl-2,11,20,29-tetramethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.1^{7,10}.1^{16,19}.1^{25,28}]tetracontane-3,12,21,30-tetrone
CAS Registry NumberNot Available
SMILES
CC[C@H]1C[C@@H]2CC[C@@H](O2)[C@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@@H](O2)[C@H](C)C(=O)O[C@H](CC)C[C@@H]2CC[C@H](O2)[C@@H](C)C(=O)O1
InChI Identifier
InChI=1S/C44H72O12/c1-9-29-21-33-13-17-38(49-33)26(6)42(46)54-31(11-3)23-35-15-19-40(51-35)28(8)44(48)56-32(12-4)24-36-16-20-39(52-36)27(7)43(47)55-30(10-2)22-34-14-18-37(50-34)25(5)41(45)53-29/h25-40H,9-24H2,1-8H3/t25-,26+,27+,28-,29-,30-,31-,32+,33-,34-,35+,36+,37+,38-,39-,40+/m1/s1
InChI KeyNKNPHSJWQZXWIX-IHVCJMBDSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
StreptomycesNPAtlas
Streptomyces araujoniaeLOTUS Database
Streptomyces aureusLOTUS Database
Streptomyces aureus strain S-3466Bacteria
Streptomyces globisporusLOTUS Database
Streptomyces griseusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassMacrolides and analogues  
Sub ClassNot Available
Direct ParentMacrolides and analogues  
Alternative Parents
Substituents
  • Tetracarboxylic acid or derivatives
    • 

  • Macrolide
    • 

  • Tetrahydrofuran
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.31ALOGPS
logP7.53ChemAxon
logS-6.2ALOGPS
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area142.12 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity207.44 m³·mol⁻¹ChemAxon
Polarizability88.83 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA021202  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78443180  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139589207  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Ando K, Oishi H, Hirano S, Okutomi T, Suzuki K: Tetranactin, a new miticidal antibiotic. I. Isolation, characterization and properties of tetranactin. J Antibiot (Tokyo). 1971 Jun;24(6):347-52. doi: 10.7164/antibiotics.24.347. [PubMed:5091210  ]