NP-MRD: Showing NP-Card for 4'-Deoleandrosyl-6,8a-seco-6,8a-deoxyave (NP0022547)

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Record Information

Version

1.0

Created at

2021-01-06 07:43:13 UTC

Updated at

2021-07-15 17:39:20 UTC

NP-MRD ID

NP0022547

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4'-Deoleandrosyl-6,8a-seco-6,8a-deoxyave

Provided By

NPAtlas

Description

4'-Deoleandrosyl-6,8a-seco-6,8a-deoxyave is found in Streptomyces avermitilis. It was first documented in 1995 (PMID: 7868391). Based on a literature review very few articles have been published on 4'-Deoleandrosyl-6,8a-seco-6,8a-deoxyave.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108083D          

113117  0  0  0  0            999 V2000
   -4.7868   -4.8137    1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7991   -3.7154    0.9555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0052   -3.2888   -0.4975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0419   -2.1837   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6924   -2.8099   -1.0982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2527   -1.7502   -0.3785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5693   -0.7827   -1.1374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4519   -0.3291   -2.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0172   -1.2973   -2.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7114   -2.6932   -2.5710 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

113117  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042108083D          

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M  END
> <DATABASE_ID>
NP0022547

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C(=C([H])[C@@]2([H])C(=O)O[C@@]3([H])C([H])([H])[C@@]([H])(O[C@@]4(O[C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])=C4[H])C([H])([H])[H])C3([H])[H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@]([H])(O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C3([H])[H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C(C([H])([H])[H])\[C@]2(O[H])C1([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H62O10/c1-10-23(2)38-26(5)16-17-40(51-38)21-31-19-30(50-40)15-14-25(4)37(49-35-20-34(46-9)36(43)29(8)47-35)24(3)12-11-13-28(7)41(45)22-33(42)27(6)18-32(41)39(44)48-31/h11-14,16-18,23-24,26,29-38,42-43,45H,10,15,19-22H2,1-9H3/b12-11-,25-14-,28-13-/t23-,24+,26+,29-,30+,31+,32+,33-,34+,35-,36-,37-,38+,40+,41-/m1/s1

> <INCHI_KEY>
FNONCEYEEZGWOE-PIJYGZGWSA-N

> <FORMULA>
C41H62O10

> <MOLECULAR_WEIGHT>
714.937

> <EXACT_MASS>
714.434298196

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
79.94918996431724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2R,4'R,5S,6S,7'R,9'S,10'Z,12'Z,14'S,15'R,16'Z,19'S)-6-[(2R)-butan-2-yl]-7',9'-dihydroxy-15'-{[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-5,6',10',14',16'-pentamethyl-5,6-dihydro-2',20'-dioxaspiro[pyran-2,21'-tricyclo[17.3.1.0^{4,9}]tricosane]-5',10',12',16'-tetraen-3'-one

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
5.837956302666665

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.683419850458762

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.04216648528871

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0110342497443554

> <JCHEM_POLAR_SURFACE_AREA>
133.14000000000001

> <JCHEM_REFRACTIVITY>
197.70800000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,4'R,5S,6S,7'R,9'S,10'Z,12'Z,14'S,15'R,16'Z,19'S)-6-[(2R)-butan-2-yl]-7',9'-dihydroxy-15'-{[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-5,6',10',14',16'-pentamethyl-5,6-dihydro-2',20'-dioxaspiro[pyran-2,21'-tricyclo[17.3.1.0^{4,9}]tricosane]-5',10',12',16'-tetraen-3'-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

113117  0  0  0  0  0  0  0  0999 V2000
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    0.7104   -0.8030    2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288   -0.1140   -1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3692   -6.2262   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0194   -2.5327    1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9892   -4.4041    2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3312   -1.5171    2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8311   -1.0304    2.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9068   -0.0813    1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7277    0.4244    2.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    1.0544    1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    0.4372    1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    2.1550    1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5257    1.5558    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    1.7456   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523    3.8773   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913    4.5368    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396    2.8747    3.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    4.0930    3.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664    4.6525    3.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0620    3.9527   -1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6597    6.1429    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552    5.7151   -0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459    6.3206    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353    7.4939   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746    6.8753    0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253    5.2116    0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866    6.0057   -0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3076    3.4481    1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    3.9441    2.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
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  7 12  1  0
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 18 19  1  0
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 29 30  1  0
 29 31  1  0
 20 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  6
 39 41  1  0
 41 42  1  0
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 44 45  1  0
 44 46  2  0
 46 47  1  0
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 48 50  1  0
 15 51  1  0
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 51  7  1  0
 31 22  1  0
 47 39  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  6
  4 58  1  0
  4 59  1  0
  4 60  1  0
  5 61  1  6
  8 62  1  0
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 30 92  1  0
 30 93  1  0
 32 94  1  1
 33 95  1  0
 33 96  1  0
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 34 98  1  0
 35 99  1  0
 36100  1  0
 38101  1  0
 38102  1  0
 38103  1  0
 40104  1  0
 41105  1  0
 41106  1  0
 42107  1  1
 43108  1  0
 45109  1  0
 45110  1  0
 45111  1  0
 46112  1  0
 47113  1  1
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      -4.787  -4.814   1.089  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.799  -3.715   0.956  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.005  -3.289  -0.498  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.042  -2.184  -0.460  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.692  -2.810  -1.098  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.253  -1.750  -0.379  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.569  -0.783  -1.137  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.452  -0.329  -2.269  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.017  -1.297  -2.977  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.711  -2.693  -2.571  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.674  -3.646  -3.226  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.405   0.398  -0.221  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.338   1.379  -0.603  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.589   0.722  -1.788  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.325  -0.683  -1.225  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.001  -1.236  -1.689  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.710  -1.880  -0.566  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.527  -1.287   0.272  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.453  -1.522   1.732  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.538  -0.363  -0.351  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.685  -0.894  -0.351  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.809  -1.410  -0.392  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.911  -2.929  -0.090  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.328  -3.348   0.091  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.497  -4.707   0.108  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.289  -5.140  -0.970  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.920  -2.653   1.273  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.744  -3.490   2.385  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.208  -1.336   1.449  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.211  -0.402   2.145  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.906  -0.780   0.244  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.406   1.031   0.293  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.712   1.283   1.019  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.257   2.064  -0.766  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.564   3.333  -0.593  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.428   3.988   0.683  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.312   4.000   1.375  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.412   3.894   2.864  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.037   4.136   0.746  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.035   3.429  -0.431  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.290   5.593   0.367  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.401   6.228   1.162  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.587   7.514   0.690  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.600   5.385   0.946  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.899   5.914   0.508  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.450   4.090   1.169  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.128   3.568   1.611  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.201   2.090   1.534  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.148   1.471   2.631  0.00  0.00           O+0
HETATM   50  O   UNK     0      -1.317   1.497   0.347  0.00  0.00           O+0
HETATM   51  O   UNK     0      -2.425  -1.398  -1.572  0.00  0.00           O+0
HETATM   52  H   UNK     0      -4.767  -5.515   0.243  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.934  -5.329   2.058  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.765  -4.337   1.161  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.762  -4.099   1.358  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.521  -2.836   1.534  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.434  -4.128  -1.043  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.977  -2.630  -0.049  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.645  -1.408   0.239  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.197  -1.702  -1.433  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.967  -3.661  -0.864  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.647   0.686  -2.532  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.675  -1.065  -3.815  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.703  -2.950  -2.974  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.380  -4.680  -2.961  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.532  -3.549  -4.328  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.737  -3.415  -3.046  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.351   0.097   0.851  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.388   0.959  -0.274  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.748   2.303  -1.001  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.203   0.687  -2.695  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.671   1.265  -2.009  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.273  -0.687  -0.114  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.304  -2.071  -2.405  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.560  -0.563  -2.322  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.527  -2.963  -0.405  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.010  -2.538   1.892  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.375  -1.423   2.274  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.710  -0.803   2.195  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.229  -0.114  -1.428  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.206  -1.438  -1.484  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.439  -3.515  -0.898  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.332  -3.090   0.833  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.888  -2.946  -0.809  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.300  -4.676  -0.933  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.799  -4.830  -1.917  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.369  -6.226  -0.929  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.019  -2.533   1.151  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.989  -4.404   2.112  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.331  -1.517   2.104  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.831  -1.030   2.838  0.00  0.00           H+0
HETATM   92  H   UNK     0       7.907  -0.081   1.334  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.728   0.424   2.664  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.608   1.054   1.052  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.950   0.437   1.725  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.629   2.155   1.741  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.526   1.556   0.347  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.874   1.746  -1.730  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.952   3.877  -1.481  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.291   4.537   1.119  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.140   2.875   3.195  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.444   4.093   3.214  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.766   4.652   3.370  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.062   3.953  -1.252  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.660   6.143   0.519  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.555   5.715  -0.700  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.146   6.321   2.240  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.735   7.494  -0.295  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.175   6.875   0.982  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.725   5.212   0.766  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.887   6.006  -0.601  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.308   3.448   1.022  0.00  0.00           H+0
HETATM  113  H   UNK     0      -0.987   3.944   2.642  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3   55   56                                             
CONECT    3    2    4    5   57                                             
CONECT    4    3   58   59   60                                             
CONECT    5    3    6   10   61                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   12   51                                             
CONECT    8    7    9   62                                                  
CONECT    9    8   10   63                                                  
CONECT   10    9   11    5   64                                             
CONECT   11   10   65   66   67                                             
CONECT   12    7   13   68   69                                             
CONECT   13   12   14   50   70                                             
CONECT   14   13   15   71   72                                             
CONECT   15   14   16   51   73                                             
CONECT   16   15   17   74   75                                             
CONECT   17   16   18   76                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   77   78   79                                             
CONECT   20   18   21   32   80                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   31   81                                             
CONECT   23   22   24   82   83                                             
CONECT   24   23   25   27   84                                             
CONECT   25   24   26                                                       
CONECT   26   25   85   86   87                                             
CONECT   27   24   28   29   88                                             
CONECT   28   27   89                                                       
CONECT   29   27   30   31   90                                             
CONECT   30   29   91   92   93                                             
CONECT   31   29   22                                                       
CONECT   32   20   33   34   94                                             
CONECT   33   32   95   96   97                                             
CONECT   34   32   35   98                                                  
CONECT   35   34   36   99                                                  
CONECT   36   35   37  100                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37  101  102  103                                             
CONECT   39   37   40   41   47                                             
CONECT   40   39  104                                                       
CONECT   41   39   42  105  106                                             
CONECT   42   41   43   44  107                                             
CONECT   43   42  108                                                       
CONECT   44   42   45   46                                                  
CONECT   45   44  109  110  111                                             
CONECT   46   44   47  112                                                  
CONECT   47   46   48   39  113                                             
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   13                                                       
CONECT   51   15    7                                                       
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    2                                                            
CONECT   56    2                                                            
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    4                                                            
CONECT   61    5                                                            
CONECT   62    8                                                            
CONECT   63    9                                                            
CONECT   64   10                                                            
CONECT   65   11                                                            
CONECT   66   11                                                            
CONECT   67   11                                                            
CONECT   68   12                                                            
CONECT   69   12                                                            
CONECT   70   13                                                            
CONECT   71   14                                                            
CONECT   72   14                                                            
CONECT   73   15                                                            
CONECT   74   16                                                            
CONECT   75   16                                                            
CONECT   76   17                                                            
CONECT   77   19                                                            
CONECT   78   19                                                            
CONECT   79   19                                                            
CONECT   80   20                                                            
CONECT   81   22                                                            
CONECT   82   23                                                            
CONECT   83   23                                                            
CONECT   84   24                                                            
CONECT   85   26                                                            
CONECT   86   26                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   28                                                            
CONECT   90   29                                                            
CONECT   91   30                                                            
CONECT   92   30                                                            
CONECT   93   30                                                            
CONECT   94   32                                                            
CONECT   95   33                                                            
CONECT   96   33                                                            
CONECT   97   33                                                            
CONECT   98   34                                                            
CONECT   99   35                                                            
CONECT  100   36                                                            
CONECT  101   38                                                            
CONECT  102   38                                                            
CONECT  103   38                                                            
CONECT  104   40                                                            
CONECT  105   41                                                            
CONECT  106   41                                                            
CONECT  107   42                                                            
CONECT  108   43                                                            
CONECT  109   45                                                            
CONECT  110   45                                                            
CONECT  111   45                                                            
CONECT  112   46                                                            
CONECT  113   47                                                            
MASTER        0    0    0    0    0    0    0    0  113    0  234    0
END

RDKit          3D

113117  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₁H₆₂O₁₀

Average Mass

714.9370 Da

Monoisotopic Mass

714.43430 Da

IUPAC Name

(1'S,2R,4'R,5S,6S,7'R,9'S,10'Z,12'Z,14'S,15'R,16'Z,19'S)-6-[(2R)-butan-2-yl]-7',9'-dihydroxy-15'-{[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-5,6',10',14',16'-pentamethyl-5,6-dihydro-2',20'-dioxaspiro[pyran-2,21'-tricyclo[17.3.1.0^{4,9}]tricosane]-5',10',12',16'-tetraen-3'-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)C1OC2(CC3CC(C\C=C(C)/C(OC4CC(OC)C(O)C(C)O4)C(C)\C=C/C=C(C)\C4(O)CC(O)C(C)=CC4C(=O)O3)O2)C=CC1C

InChI Identifier

InChI=1S/C41H62O10/c1-10-23(2)38-26(5)16-17-40(51-38)21-31-19-30(50-40)15-14-25(4)37(49-35-20-34(46-9)36(43)29(8)47-35)24(3)12-11-13-28(7)41(45)22-33(42)27(6)18-32(41)39(44)48-31/h11-14,16-18,23-24,26,29-38,42-43,45H,10,15,19-22H2,1-9H3/b12-11-,25-14-,28-13-

InChI Key

FNONCEYEEZGWOE-PIJYGZGWSA-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 avermitilis	NPAtlas	7868391

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	5	ALOGPS
logP	5.84	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	13.04	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	133.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	197.71 m³·mol⁻¹	ChemAxon
Polarizability	79.95 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA002218

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443914

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583717

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pang CH, Matsuzaki K, Ikeda H, Tanaka H, Omura S: Production of 6,8a-seco-6,8a-deoxy derivatives of avermectins by a mutant strain of Streptomyces avermitilis. J Antibiot (Tokyo). 1995 Jan;48(1):59-66. doi: 10.7164/antibiotics.48.59. [PubMed:7868391 ]

Showing NP-Card for 4'-Deoleandrosyl-6,8a-seco-6,8a-deoxyave (NP0022547)

MOL for NP0022547 (4'-Deoleandrosyl-6,8a-seco-6,8a-deoxyave)

3D MOL for NP0022547 (4'-Deoleandrosyl-6,8a-seco-6,8a-deoxyave)

3D SDF for NP0022547 (4'-Deoleandrosyl-6,8a-seco-6,8a-deoxyave)

3D-SDF for NP0022547 (4'-Deoleandrosyl-6,8a-seco-6,8a-deoxyave)

PDB for NP0022547 (4'-Deoleandrosyl-6,8a-seco-6,8a-deoxyave)

3D PDB for NP0022547 (4'-Deoleandrosyl-6,8a-seco-6,8a-deoxyave)

SMILES for NP0022547 (4'-Deoleandrosyl-6,8a-seco-6,8a-deoxyave)

INCHI for NP0022547 (4'-Deoleandrosyl-6,8a-seco-6,8a-deoxyave)

Structure for NP0022547 (4'-Deoleandrosyl-6,8a-seco-6,8a-deoxyave)

3D Structure for NP0022547 (4'-Deoleandrosyl-6,8a-seco-6,8a-deoxyave)