NP-MRD: Showing NP-Card for IV B (NP0022726)

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Record Information

Version

2.0

Created at

2021-01-06 07:54:29 UTC

Updated at

2021-07-15 17:39:49 UTC

NP-MRD ID

NP0022726

Secondary Accession Numbers

None

Natural Product Identification

Common Name

IV B

Provided By

NPAtlas

Description

IV B is found in Streptomyces purpurascens. Based on a literature review very few articles have been published on IV B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108103D          

104111  0  0  0  0            999 V2000
   -5.3255   -1.4111    4.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9415   -0.4832    3.6084 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8328    0.4651    3.1662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4088    1.1763    4.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6789   -0.3352    2.6443 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2237    0.1708    1.2627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1143   -0.4677    0.8442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886    0.3490    0.7139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0680    0.2314    1.9196 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8815   -0.8966    1.6672 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6386   -1.3510    2.7832 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.7716   -1.9072    3.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901   -0.3729    3.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910   -0.4801    0.4596 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1629    0.8277    0.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412    0.8885    0.2862 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8487    1.6703   -0.9768 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3210    1.5921   -1.2348 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6011    0.7367   -2.2957 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8128    0.0776   -2.1295 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4375   -0.2374   -3.4988 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9109   -0.2093   -3.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5813    0.2164   -4.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4997   -0.6900   -2.0664 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9635   -0.2631   -1.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8339   -0.1588   -0.9946 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8538    0.7941   -1.3458 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3936    1.2739   -0.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0133    1.0336   -0.0080 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4761    1.6984    1.2126 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8489    3.1728    1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038    1.5411    1.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -0.4640   -0.6906 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2751   -1.8523   -1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948    0.3555   -0.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458    0.1664    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4943    0.8473    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6837    0.3569   -1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6094   -0.3123   -1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4096   -1.0851   -1.4798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6597   -0.9448   -2.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6531   -1.5586   -3.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8653   -0.8755   -3.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9512   -1.4574   -5.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8182   -2.1274   -5.5355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1041   -1.3888   -5.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1985   -0.7047   -5.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0958   -0.1327   -4.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9479   -0.1992   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9008    0.4267   -1.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8699    1.0403   -1.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3523    1.4600    2.1553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6198    1.8632    2.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1260   -1.8377    5.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6070   -0.8778    5.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8355   -2.2879    4.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7126    0.1151    4.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336    1.3719    4.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0322    1.2818    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367    1.4048    0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3085   -1.8183    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797   -2.8493    3.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574   -2.2536    4.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0540   -1.1742    4.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418   -0.4879    4.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1899    0.6295    3.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5237   -0.5503    2.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2806    1.2860   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    2.7343   -0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7039    2.6161   -1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527   -0.9346   -1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1728   -1.2517   -3.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4507   -1.8128   -1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3682   -0.6822   -0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5726   -0.6397   -2.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0374    0.8319   -1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3742    1.6042   -1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9297   -0.0709    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701    1.2105    2.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4694    3.6957    2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4524    3.6005    0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1983   -0.0464   -1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1128   -1.8941   -2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5204   -2.2866   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5178    1.4687    0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322   -1.2527   -1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8585   -2.5522   -6.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1533   -1.8473   -6.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  9 10  1  0  0  0  0
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 14 33  1  0  0  0  0
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  6 36  1  0  0  0  0
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 35  8  1  0  0  0  0
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M  END

     RDKit          3D

104111  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042108103D          

104111  0  0  0  0            999 V2000
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 55104  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022726

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(O[H])C4=C(C([H])=C3C(=O)C2=C([H])C([H])=C1[H])[C@@]([H])(O[H])[C@@](O[H])(C([H])([H])C([H])([H])[H])C([H])([H])[C@@]4([H])O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]3([H])O[C@@]4([H])O[C@@]([H])(C(=O)C([H])([H])[C@]4([H])O[C@@]3([H])C2([H])[H])C([H])([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H49NO14/c1-7-40(48)15-27(31-21(38(40)47)11-20-32(35(31)46)34(45)30-19(33(20)44)9-8-10-23(30)42)53-28-12-22(41(5)6)36(17(3)49-28)54-29-14-25-37(18(4)50-29)55-39-26(52-25)13-24(43)16(2)51-39/h8-11,16-18,22,25-29,36-39,42,46-48H,7,12-15H2,1-6H3/t16-,17-,18-,22+,25+,26+,27-,28+,29+,36-,37+,38-,39-,40-/m1/s1

> <INCHI_KEY>
AYOLXZYWMYZLAV-ASPNCTAQSA-N

> <FORMULA>
C40H49NO14

> <MOLECULAR_WEIGHT>
767.825

> <EXACT_MASS>
767.315305262

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
82.09607904524918

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7R,8R,10R)-10-{[(2R,4S,5S,6R)-5-{[(1S,3S,5R,8S,10S,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0^{3,8}]tetradecan-12-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-8-ethyl-1,7,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
3.974997353564051

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.088528239052254

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.427601214721426

> <JCHEM_PKA_STRONGEST_BASIC>
8.632847111608012

> <JCHEM_POLAR_SURFACE_AREA>
199.98000000000002

> <JCHEM_REFRACTIVITY>
191.80530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7R,8R,10R)-10-{[(2R,4S,5S,6R)-5-{[(1S,3S,5R,8S,10S,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0^{3,8}]tetradecan-12-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-8-ethyl-1,7,8,11-tetrahydroxy-9,10-dihydro-7H-tetracene-5,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

104111  0  0  0  0  0  0  0  0999 V2000
   -5.3255   -1.4111    4.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9415   -0.4832    3.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4088    1.1763    4.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6789   -0.3352    2.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2237    0.1708    1.2627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1143   -0.4677    0.8442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886    0.3490    0.7139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0680    0.2314    1.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815   -0.8966    1.6672 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6386   -1.3510    2.7832 N   0  0  0  0  0  0  0  0  0  0  0  0
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 54 55  1  0
 54  3  1  0
 35  8  1  0
 41 36  1  0
 51 45  1  0
 32 16  1  0
 52 39  1  0
 29 18  1  0
 27 20  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  4 61  1  0
  5 62  1  0
  5 63  1  0
  6 64  1  1
  8 65  1  1
  9 66  1  0
  9 67  1  0
 10 68  1  6
 12 69  1  0
 12 70  1  0
 12 71  1  0
 13 72  1  0
 13 73  1  0
 13 74  1  0
 14 75  1  6
 16 76  1  6
 17 77  1  0
 17 78  1  0
 18 79  1  6
 20 80  1  1
 21 81  1  0
 21 82  1  0
 24 83  1  6
 25 84  1  0
 25 85  1  0
 25 86  1  0
 27 87  1  6
 29 88  1  1
 30 89  1  1
 31 90  1  0
 31 91  1  0
 31 92  1  0
 33 93  1  6
 34 94  1  0
 34 95  1  0
 34 96  1  0
 38 97  1  0
 42 98  1  0
 47 99  1  0
 48100  1  0
 49101  1  0
 50102  1  0
 54103  1  6
 55104  1  0
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      -5.325  -1.411   4.657  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.941  -0.483   3.608  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.833   0.465   3.166  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.409   1.176   4.284  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.679  -0.335   2.644  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.224   0.171   1.263  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.114  -0.468   0.844  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.989   0.349   0.714  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.068   0.231   1.920  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.882  -0.897   1.667  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.639  -1.351   2.783  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.772  -1.907   3.809  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.490  -0.373   3.401  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.691  -0.480   0.460  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.163   0.828   0.521  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.541   0.889   0.286  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.849   1.670  -0.977  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.321   1.592  -1.235  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.601   0.737  -2.296  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.813   0.078  -2.130  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.438  -0.237  -3.499  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.911  -0.209  -3.328  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.581   0.216  -4.252  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.500  -0.690  -2.066  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.963  -0.263  -1.938  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.834  -0.159  -0.995  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.854   0.794  -1.346  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.394   1.274  -0.103  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.013   1.034  -0.008  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.476   1.698   1.213  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.849   3.173   1.185  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.104   1.541   1.351  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.667  -0.464  -0.691  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.275  -1.852  -1.081  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.395   0.356  -0.495  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.346   0.166   0.335  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.494   0.847   0.810  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.652   0.952   0.098  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.684   0.357  -1.149  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.609  -0.312  -1.659  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.427  -0.403  -0.897  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.410  -1.085  -1.480  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.660  -0.945  -2.995  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.653  -1.559  -3.448  0.00  0.00           O+0
HETATM   45  C   UNK     0      -6.865  -0.876  -3.817  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.951  -1.457  -5.070  0.00  0.00           C+0
HETATM   47  O   UNK     0      -5.818  -2.127  -5.535  0.00  0.00           O+0
HETATM   48  C   UNK     0      -8.104  -1.389  -5.846  0.00  0.00           C+0
HETATM   49  C   UNK     0      -9.198  -0.705  -5.323  0.00  0.00           C+0
HETATM   50  C   UNK     0      -9.096  -0.133  -4.075  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.948  -0.199  -3.297  0.00  0.00           C+0
HETATM   52  C   UNK     0      -7.901   0.427  -1.978  0.00  0.00           C+0
HETATM   53  O   UNK     0      -8.870   1.040  -1.497  0.00  0.00           O+0
HETATM   54  C   UNK     0      -5.352   1.460   2.155  0.00  0.00           C+0
HETATM   55  O   UNK     0      -6.620   1.863   2.570  0.00  0.00           O+0
HETATM   56  H   UNK     0      -6.126  -1.838   5.279  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.607  -0.878   5.296  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.835  -2.288   4.129  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.304  -1.113   2.784  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.713   0.115   4.103  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.134   1.372   4.930  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.997  -1.374   2.503  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.856  -0.320   3.378  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.032   1.282   1.470  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.437   1.405   0.883  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.601   0.200   2.861  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.577   1.161   1.973  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.309  -1.818   1.298  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.280  -2.849   3.427  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.457  -2.254   4.628  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.054  -1.174   4.186  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.542  -0.488   4.503  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.190   0.630   3.083  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.524  -0.550   2.998  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.450  -1.227   0.233  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.983  -0.093   0.152  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.281   1.286  -1.838  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.503   2.734  -0.826  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.704   2.616  -1.469  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.653  -0.935  -1.651  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.085   0.488  -4.260  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.173  -1.252  -3.842  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.451  -1.813  -1.979  0.00  0.00           H+0
HETATM   84  H   UNK     0      11.368  -0.682  -0.985  0.00  0.00           H+0
HETATM   85  H   UNK     0      11.573  -0.640  -2.768  0.00  0.00           H+0
HETATM   86  H   UNK     0      11.037   0.832  -1.856  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.374   1.604  -1.892  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.930  -0.071   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.970   1.210   2.115  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.949   3.270   1.195  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.469   3.696   2.099  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.452   3.600   0.259  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.198  -0.046  -1.619  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.163  -2.547  -1.115  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.113  -1.894  -2.141  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.520  -2.287  -0.450  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.518   1.469   0.465  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.532  -1.253  -1.119  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.859  -2.552  -6.436  0.00  0.00           H+0
HETATM  100  H   UNK     0      -8.153  -1.847  -6.817  0.00  0.00           H+0
HETATM  101  H   UNK     0     -10.134  -0.620  -5.895  0.00  0.00           H+0
HETATM  102  H   UNK     0      -9.945   0.406  -3.650  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.737   2.389   2.113  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.529   2.322   3.466  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    1    3   59   60                                             
CONECT    3    2    4    5   54                                             
CONECT    4    3   61                                                       
CONECT    5    3    6   62   63                                             
CONECT    6    5    7   36   64                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   35   65                                             
CONECT    9    8   10   66   67                                             
CONECT   10    9   11   14   68                                             
CONECT   11   10   12   13                                                  
CONECT   12   11   69   70   71                                             
CONECT   13   11   72   73   74                                             
CONECT   14   10   15   33   75                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   32   76                                             
CONECT   17   16   18   77   78                                             
CONECT   18   17   19   29   79                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   27   80                                             
CONECT   21   20   22   81   82                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   83                                             
CONECT   25   24   84   85   86                                             
CONECT   26   24   27                                                       
CONECT   27   26   28   20   87                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   18   88                                             
CONECT   30   29   31   32   89                                             
CONECT   31   30   90   91   92                                             
CONECT   32   30   16                                                       
CONECT   33   14   34   35   93                                             
CONECT   34   33   94   95   96                                             
CONECT   35   33    8                                                       
CONECT   36    6   37   41                                                  
CONECT   37   36   38   54                                                  
CONECT   38   37   39   97                                                  
CONECT   39   38   40   52                                                  
CONECT   40   39   41   43                                                  
CONECT   41   40   42   36                                                  
CONECT   42   41   98                                                       
CONECT   43   40   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   51                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46   99                                                       
CONECT   48   46   49  100                                                  
CONECT   49   48   50  101                                                  
CONECT   50   49   51  102                                                  
CONECT   51   50   52   45                                                  
CONECT   52   51   53   39                                                  
CONECT   53   52                                                            
CONECT   54   37   55    3  103                                             
CONECT   55   54  104                                                       
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    2                                                            
CONECT   60    2                                                            
CONECT   61    4                                                            
CONECT   62    5                                                            
CONECT   63    5                                                            
CONECT   64    6                                                            
CONECT   65    8                                                            
CONECT   66    9                                                            
CONECT   67    9                                                            
CONECT   68   10                                                            
CONECT   69   12                                                            
CONECT   70   12                                                            
CONECT   71   12                                                            
CONECT   72   13                                                            
CONECT   73   13                                                            
CONECT   74   13                                                            
CONECT   75   14                                                            
CONECT   76   16                                                            
CONECT   77   17                                                            
CONECT   78   17                                                            
CONECT   79   18                                                            
CONECT   80   20                                                            
CONECT   81   21                                                            
CONECT   82   21                                                            
CONECT   83   24                                                            
CONECT   84   25                                                            
CONECT   85   25                                                            
CONECT   86   25                                                            
CONECT   87   27                                                            
CONECT   88   29                                                            
CONECT   89   30                                                            
CONECT   90   31                                                            
CONECT   91   31                                                            
CONECT   92   31                                                            
CONECT   93   33                                                            
CONECT   94   34                                                            
CONECT   95   34                                                            
CONECT   96   34                                                            
CONECT   97   38                                                            
CONECT   98   42                                                            
CONECT   99   47                                                            
CONECT  100   48                                                            
CONECT  101   49                                                            
CONECT  102   50                                                            
CONECT  103   54                                                            
CONECT  104   55                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  222    0
END

RDKit          3D

104111  0  0  0  0  0  0  0  0999 V2000
   -5.3255   -1.4111    4.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9415   -0.4832    3.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8328    0.4651    3.1662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4088    1.1763    4.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6789   -0.3352    2.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2237    0.1708    1.2627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1143   -0.4677    0.8442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886    0.3490    0.7139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0680    0.2314    1.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815   -0.8966    1.6672 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6386   -1.3510    2.7832 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -1.9072    3.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901   -0.3729    3.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910   -0.4801    0.4596 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1629    0.8277    0.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412    0.8885    0.2862 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8487    1.6703   -0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3210    1.5921   -1.2348 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6011    0.7367   -2.2957 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8128    0.0776   -2.1295 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4375   -0.2374   -3.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9109   -0.2093   -3.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5813    0.2164   -4.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4997   -0.6900   -2.0664 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9635   -0.2631   -1.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8339   -0.1588   -0.9946 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8538    0.7941   -1.3458 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3936    1.2739   -0.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0133    1.0336   -0.0080 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4761    1.6984    1.2126 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8489    3.1728    1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038    1.5411    1.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -0.4640   -0.6906 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2751   -1.8523   -1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948    0.3555   -0.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458    0.1664    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4943    0.8473    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6522    0.9523    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6837    0.3569   -1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6094   -0.3123   -1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4267   -0.4027   -0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4096   -1.0851   -1.4798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6597   -0.9448   -2.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6531   -1.5586   -3.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1983   -0.0464   -1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1128   -1.8941   -2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5204   -2.2866   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5178    1.4687    0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322   -1.2527   -1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5290    2.3220    3.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₀H₄₉NO₁₄

Average Mass

767.8250 Da

Monoisotopic Mass

767.31531 Da

IUPAC Name

(7R,8R,10R)-10-{[(2R,4S,5S,6R)-5-{[(1S,3S,5R,8S,10S,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0^{3,8}]tetradecan-12-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-8-ethyl-1,7,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@]1(O)CC(OC2C[C@@H](C(OC3C[C@@H]4OC5CC(=O)C(C)OC5OC4C(C)O3)C(C)O2)N(C)C)C2=C(C=C3C(=O)C4=C(C(O)=CC=C4)C(=O)C3=C2O)C1O

InChI Identifier

InChI=1S/C40H49NO14/c1-7-40(48)15-27(31-21(38(40)47)11-20-32(35(31)46)34(45)30-19(33(20)44)9-8-10-23(30)42)53-28-12-22(41(5)6)36(17(3)49-28)54-29-14-25-37(18(4)50-29)55-39-26(52-25)13-24(43)16(2)51-39/h8-11,16-18,22,25-29,36-39,42,46-48H,7,12-15H2,1-6H3/t16?,17?,18?,22-,25-,26?,27?,28?,29?,36?,37?,38?,39?,40+/m0/s1

InChI Key

AYOLXZYWMYZLAV-ASPNCTAQSA-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 purpurascens	NPAtlas	8081500

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	2.69	ALOGPS
logP	3.97	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	7.43	ChemAxon
pKa (Strongest Basic)	8.63	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	199.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	191.81 m³·mol⁻¹	ChemAxon
Polarizability	82.1 Å³	ChemAxon
Number of Rings	8	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

NPA014872

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445470

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587247

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for IV B (NP0022726)

MOL for NP0022726 (IV B)

3D MOL for NP0022726 (IV B)

3D SDF for NP0022726 (IV B)

3D-SDF for NP0022726 (IV B)

PDB for NP0022726 (IV B)

3D PDB for NP0022726 (IV B)

SMILES for NP0022726 (IV B)

INCHI for NP0022726 (IV B)

Structure for NP0022726 (IV B)

3D Structure for NP0022726 (IV B)