NP-MRD: Showing NP-Card for chukfuransin A (NP0042489)

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Record Information

Version

1.0

Created at

2021-06-21 00:08:21 UTC

Updated at

2021-06-30 00:17:36 UTC

NP-MRD ID

NP0042489

Secondary Accession Numbers

None

Natural Product Identification

Common Name

chukfuransin A

Provided By

JEOL Database JEOL Logo

Description

chukfuransin A is found in Chukrasia tabularis. It was first documented in 2013 (Hu, K., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102083D          

 99107  0  0  0  0            999 V2000
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    6.1690   -1.7983    2.9993 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0690   -1.6977    2.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9791   -2.2065    2.4341 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2671    2.5843    0.4637 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 99107  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212102083D          

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 35 37  1  0  0  0  0
  7 45  1  0  0  0  0
 21 22  1  0  0  0  0
 27 28  1  1  0  0  0
 22 24  1  0  0  0  0
  7  8  1  1  0  0  0
 24 25  1  0  0  0  0
 15 47  1  0  0  0  0
 24 26  1  0  0  0  0
 45 46  1  0  0  0  0
 22 23  2  0  0  0  0
 47 49  1  0  0  0  0
 39 40  2  0  0  0  0
 31 83  1  6  0  0  0
 29 82  1  0  0  0  0
 28 81  1  0  0  0  0
 42 92  1  1  0  0  0
 17 68  1  0  0  0  0
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 16 66  1  0  0  0  0
 16 67  1  0  0  0  0
 38 91  1  6  0  0  0
 20 73  1  6  0  0  0
  6 57  1  1  0  0  0
 45 94  1  1  0  0  0
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  8 59  1  0  0  0  0
  8 60  1  0  0  0  0
 46 95  1  0  0  0  0
  5 55  1  0  0  0  0
  5 56  1  0  0  0  0
 44 93  1  0  0  0  0
 19 70  1  0  0  0  0
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  9 61  1  0  0  0  0
  9 62  1  0  0  0  0
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  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
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 35 84  1  1  0  0  0
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 26 78  1  0  0  0  0
 26 79  1  0  0  0  0
 26 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042489

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@]2(O[H])[C@@]3([H])OC(=O)[C@@]4([H])[C@]5([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]67O[C@@](O[C@@]356)(O[C@@]22C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])C(=O)OC([H])([H])[H])[C@@]72C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]41C([H])=C([H])O[C@@]1([H])OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H48O14/c1-16(2)22(39)46-26-29(5)10-11-34-31(7)18(14-19(38)44-9)30(6)15-35(31)36(43,25(30)42)27-37(34,51-32(8,49-34)50-35)21(29)20(24(41)47-27)33(26)12-13-45-28(33)48-23(40)17(3)4/h12-13,16-18,20-21,25-28,42-43H,10-11,14-15H2,1-9H3/t18-,20+,21+,25-,26+,27+,28-,29+,30+,31-,32+,33+,34-,35+,36-,37+/m0/s1

> <INCHI_KEY>
QCDUIQOJMBJVFH-LJQWHFRXSA-N

> <FORMULA>
C37H48O14

> <MOLECULAR_WEIGHT>
716.777

> <EXACT_MASS>
716.304406226

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
72.43883731401658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2S,3R,4'R,5'R,7'S,10'R,11'R,13'S,15'R,16'S,17'S,18'R,19'S,20'R,23'R)-16',17'-dihydroxy-19'-(2-methoxy-2-oxoethyl)-4',13',18',20'-tetramethyl-5'-[(2-methylpropanoyl)oxy]-8'-oxo-2H-9',12',14',21'-tetraoxaspiro[furan-3,6'-octacyclo[11.7.1.1^{4,7}.1^{15,18}.0^{1,11}.0^{10,16}.0^{15,20}.0^{11,23}]tricosane]-2-yl 2-methylpropanoate

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.8253082703333323

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.209822378552388

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.76058060338298

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4820629323826786

> <JCHEM_POLAR_SURFACE_AREA>
182.57999999999996

> <JCHEM_REFRACTIVITY>
168.74730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2S,3R,4'R,5'R,7'S,10'R,11'R,13'S,15'R,16'S,17'S,18'R,19'S,20'R,23'R)-16',17'-dihydroxy-19'-(2-methoxy-2-oxoethyl)-4',13',18',20'-tetramethyl-5'-[(2-methylpropanoyl)oxy]-8'-oxo-2H-9',12',14',21'-tetraoxaspiro[furan-3,6'-octacyclo[11.7.1.1^{4,7}.1^{15,18}.0^{1,11}.0^{10,16}.0^{15,20}.0^{11,23}]tricosane]-2-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99107  0  0  0  0  0  0  0  0999 V2000
    5.9546   -2.5451    4.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1690   -1.7983    2.9993 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0690   -1.6977    2.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9791   -2.2065    2.4341 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3753   -0.8841    0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3789    0.2783    0.7930 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7673    1.6244    1.5681 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7045    1.5084    2.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2671    2.5843    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0662    2.3126   -0.4372 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0143    2.9947   -1.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9961    2.4577   -2.5462 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0002    3.2291   -3.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678    1.0580   -2.8036 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716    0.4780   -1.5079 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6598   -1.0327   -1.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1312   -0.7934   -1.7874 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0920   -1.2074   -3.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3488   -2.8988   -1.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8169    4.2275   -1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2948    2.9315    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820    1.2033   -0.8402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7500    2.4071    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6098    3.2657    0.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5884    1.7373    0.2773 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8439    2.6229    0.5408 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5290    4.0223    0.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612    2.3649    1.9400 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6545    1.6063    2.8234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5853    1.3183   -1.1775 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7313    2.5720   -1.9137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423    0.7471   -1.6692 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1808    0.7964   -0.6837 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4328    0.4402   -1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800   -2.0730    4.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8892   -2.5502    4.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3330    3.6339    0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2379    2.3190    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2207    2.8623   -4.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236   -1.5903   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864   -1.3418   -2.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2440   -2.5905   -1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9746   -0.8616   -3.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2013   -5.2495   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289   -3.8383    1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0068   -0.3785    1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9830   -1.1158    3.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2968    3.6220    0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7091    1.5365   -1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  0
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 16 66  1  0
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 44 93  1  0
 19 70  1  0
 19 71  1  0
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 35 84  1  1
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 24 74  1  6
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 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 26 80  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       5.955  -2.545   4.198  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.169  -1.798   2.999  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.069  -1.698   2.207  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.979  -2.207   2.434  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.375  -0.884   0.969  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.379   0.278   0.793  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.767   1.624   1.568  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.705   1.508   2.757  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.267   2.584   0.464  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.066   2.313  -0.437  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.014   2.995  -1.680  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.996   2.458  -2.546  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.000   3.229  -3.849  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.168   1.058  -2.804  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.872   0.478  -1.508  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.660  -1.033  -1.649  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.314  -1.506  -1.114  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.131  -0.793  -1.787  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.092  -1.207  -3.281  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.255  -1.149  -1.169  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.225  -2.476  -0.620  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.337  -3.249  -0.778  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.349  -2.899  -1.366  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.119  -4.608  -0.137  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.217  -5.584  -0.554  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.064  -4.475   1.380  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.561  -0.039  -0.127  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.019  -0.360   1.237  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.021  -0.749   2.016  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.267  -0.765   1.438  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.093  -0.004   0.209  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.612   1.309   0.453  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.210   1.910  -0.608  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.228   1.454  -1.744  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.863   3.209  -0.180  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.817   4.228  -1.315  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.295   2.932   0.260  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.982   1.203  -0.840  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.750   2.407   0.040  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.610   3.266   0.205  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.427   2.487   0.685  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.588   1.737   0.277  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.844   2.623   0.541  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.529   4.022   0.455  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.461   2.365   1.940  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.655   1.606   2.823  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.585   1.318  -1.178  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.731   2.572  -1.914  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.242   0.747  -1.669  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.181   0.796  -0.684  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.433   0.440  -1.566  0.00  0.00           C+0
HETATM   52  H   UNK     0       5.180  -2.073   4.810  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.686  -3.579   3.961  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.889  -2.550   4.765  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.411  -0.531   0.995  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.310  -1.600   0.143  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.419  -0.089   1.166  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.290   0.853   3.529  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.872   2.488   3.219  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.687   1.127   2.465  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.333   3.634   0.775  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.238   2.319   0.040  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.964   3.128  -4.358  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.821   4.295  -3.673  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.221   2.862  -4.525  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.424  -1.590  -1.098  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.786  -1.342  -2.692  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.296  -1.360  -0.030  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.244  -2.591  -1.271  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.029  -2.296  -3.386  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.975  -0.862  -3.828  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.777  -0.776  -3.793  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.009  -1.084  -1.966  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.164  -5.000  -0.510  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.262  -5.678  -1.644  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.031  -6.580  -0.137  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.201  -5.250  -0.209  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.229  -3.838   1.690  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.930  -5.453   1.855  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.984  -4.027   1.773  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.007  -0.379   1.563  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.983  -1.116   3.029  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.700  -0.513  -0.547  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.297   3.622   0.664  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.231   5.188  -0.991  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.390   3.887  -2.184  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.786   4.396  -1.645  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.316   2.213   1.087  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.888   2.507  -0.558  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.785   3.851   0.596  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.709   1.537  -1.593  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.600   0.836   0.887  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.121   4.165  -0.422  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.692   3.312   2.447  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.931   2.197   3.111  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.079   1.164  -2.676  0.00  0.00           H+0
HETATM   97  H   UNK     0       6.378   0.527  -1.022  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.535   1.091  -2.440  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.376  -0.589  -1.935  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    3    1                                                       
CONECT    3    5    4    2                                                  
CONECT    4    3                                                            
CONECT    5    6    3   55   56                                             
CONECT    6    5   50    7   57                                             
CONECT    7    9    6   45    8                                             
CONECT    8    7   58   59   60                                             
CONECT    9    7   10   61   62                                             
CONECT   10   50    9   11   43                                             
CONECT   11   10   12                                                       
CONECT   12   48   11   14   13                                             
CONECT   13   12   63   64   65                                             
CONECT   14   15   12                                                       
CONECT   15   16   14   50   47                                             
CONECT   16   17   15   66   67                                             
CONECT   17   18   16   68   69                                             
CONECT   18   17   19   49   20                                             
CONECT   19   18   70   71   72                                             
CONECT   20   21   27   18   73                                             
CONECT   21   20   22                                                       
CONECT   22   21   24   23                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   74                                             
CONECT   25   24   75   76   77                                             
CONECT   26   24   78   79   80                                             
CONECT   27   31   38   20   28                                             
CONECT   28   29   27   81                                                  
CONECT   29   30   28   82                                                  
CONECT   30   31   29                                                       
CONECT   31   32   27   30   83                                             
CONECT   32   31   33                                                       
CONECT   33   32   35   34                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37   84                                             
CONECT   36   35   85   86   87                                             
CONECT   37   35   88   89   90                                             
CONECT   38   39   49   27   91                                             
CONECT   39   38   41   40                                                  
CONECT   40   39                                                            
CONECT   41   42   39                                                       
CONECT   42   41   43   47   92                                             
CONECT   43   44   10   42   45                                             
CONECT   44   43   93                                                       
CONECT   45   43    7   46   94                                             
CONECT   46   45   95                                                       
CONECT   47   48   42   15   49                                             
CONECT   48   47   12                                                       
CONECT   49   18   96   38   47                                             
CONECT   50   10   15   51    6                                             
CONECT   51   50   97   98   99                                             
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    5                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58    8                                                            
CONECT   59    8                                                            
CONECT   60    8                                                            
CONECT   61    9                                                            
CONECT   62    9                                                            
CONECT   63   13                                                            
CONECT   64   13                                                            
CONECT   65   13                                                            
CONECT   66   16                                                            
CONECT   67   16                                                            
CONECT   68   17                                                            
CONECT   69   17                                                            
CONECT   70   19                                                            
CONECT   71   19                                                            
CONECT   72   19                                                            
CONECT   73   20                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   25                                                            
CONECT   77   25                                                            
CONECT   78   26                                                            
CONECT   79   26                                                            
CONECT   80   26                                                            
CONECT   81   28                                                            
CONECT   82   29                                                            
CONECT   83   31                                                            
CONECT   84   35                                                            
CONECT   85   36                                                            
CONECT   86   36                                                            
CONECT   87   36                                                            
CONECT   88   37                                                            
CONECT   89   37                                                            
CONECT   90   37                                                            
CONECT   91   38                                                            
CONECT   92   42                                                            
CONECT   93   44                                                            
CONECT   94   45                                                            
CONECT   95   46                                                            
CONECT   96   49                                                            
CONECT   97   51                                                            
CONECT   98   51                                                            
CONECT   99   51                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  214    0
END

RDKit          3D

99107  0  0  0  0  0  0  0  0999 V2000
    5.9546   -2.5451    4.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1690   -1.7983    2.9993 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0690   -1.6977    2.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9791   -2.2065    2.4341 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3753   -0.8841    0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3789    0.2783    0.7930 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7673    1.6244    1.5681 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7045    1.5084    2.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2671    2.5843    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0662    2.3126   -0.4372 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0143    2.9947   -1.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9961    2.4577   -2.5462 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0002    3.2291   -3.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678    1.0580   -2.8036 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716    0.4780   -1.5079 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6598   -1.0327   -1.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138   -1.5064   -1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312   -0.7934   -1.7874 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0920   -1.2074   -3.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551   -1.1488   -1.1689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2254   -2.4762   -0.6197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366   -3.2487   -0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488   -2.8988   -1.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187   -4.6082   -0.1373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2166   -5.5842   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0641   -4.4753    1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611   -0.0389   -0.1271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0193   -0.3603    1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212   -0.7489    2.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2667   -0.7651    1.4385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0927   -0.0039    0.2089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6124    1.3085    0.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2098    1.9099   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2284    1.4536   -1.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8631    3.2090   -0.1800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8169    4.2275   -1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2948    2.9315    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820    1.2033   -0.8402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7500    2.4071    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6098    3.2657    0.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273    2.4874    0.6850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884    1.7373    0.2773 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8439    2.6229    0.5408 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5290    4.0223    0.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612    2.3649    1.9400 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6545    1.6063    2.8234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5853    1.3183   -1.1775 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7313    2.5720   -1.9137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423    0.7471   -1.6692 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1808    0.7964   -0.6837 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4328    0.4402   -1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800   -2.0730    4.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6865   -3.5795    3.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8892   -2.5502    4.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4109   -0.5312    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3101   -1.5997    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4192   -0.0888    1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895    0.8526    3.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8720    2.4882    3.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6872    1.1271    2.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    3.6339    0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2379    2.3190    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642    3.1277   -4.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214    4.2952   -3.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207    2.8623   -4.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236   -1.5903   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864   -1.3418   -2.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962   -1.3599   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2440   -2.5905   -1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291   -2.2963   -3.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746   -0.8616   -3.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770   -0.7764   -3.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093   -1.0838   -1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641   -5.0000   -0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5998    0.8364    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209    4.1645   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6918    3.3117    2.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₈O₁₄

Average Mass

716.7770 Da

Monoisotopic Mass

716.30441 Da

IUPAC Name

(1'S,2S,3R,4'R,5'R,7'S,10'R,11'R,13'S,15'R,16'S,17'S,18'R,19'S,20'R,23'R)-16',17'-dihydroxy-19'-(2-methoxy-2-oxoethyl)-4',13',18',20'-tetramethyl-5'-[(2-methylpropanoyl)oxy]-8'-oxo-2H-9',12',14',21'-tetraoxaspiro[furan-3,6'-octacyclo[11.7.1.1^{4,7}.1^{15,18}.0^{1,11}.0^{10,16}.0^{15,20}.0^{11,23}]tricosane]-2-yl 2-methylpropanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])[C@]2(O[H])[C@@]3([H])OC(=O)[C@@]4([H])[C@]5([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]67O[C@@](O[C@@]356)(O[C@@]22C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])C(=O)OC([H])([H])[H])[C@@]72C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]41C([H])=C([H])O[C@@]1([H])OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C37H48O14/c1-16(2)22(39)46-26-29(5)10-11-34-31(7)18(14-19(38)44-9)30(6)15-35(31)36(43,25(30)42)27-37(34,51-32(8,49-34)50-35)21(29)20(24(41)47-27)33(26)12-13-45-28(33)48-23(40)17(3)4/h12-13,16-18,20-21,25-28,42-43H,10-11,14-15H2,1-9H3/t18-,20+,21+,25-,26+,27+,28-,29+,30+,31-,32+,33+,34-,35+,36-,37+/m0/s1

InChI Key

QCDUIQOJMBJVFH-LJQWHFRXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Chukrasia tabularis	JEOL database	Hu, K., et al, Org. Lett. 15, 3902 (2013)

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	2.34	ALOGPS
logP	2.83	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	182.58 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	168.75 m³·mol⁻¹	ChemAxon
Polarizability	72.44 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Hu, K., et al. (2013). Hu, K., et al, Org. Lett. 15, 3902 (2013). Org. Lett..

Showing NP-Card for chukfuransin A (NP0042489)

MOL for NP0042489 (chukfuransin A)

3D MOL for NP0042489 (chukfuransin A)

3D SDF for NP0042489 (chukfuransin A)

3D-SDF for NP0042489 (chukfuransin A)

PDB for NP0042489 (chukfuransin A)

3D PDB for NP0042489 (chukfuransin A)

SMILES for NP0042489 (chukfuransin A)

INCHI for NP0042489 (chukfuransin A)

Structure for NP0042489 (chukfuransin A)

3D Structure for NP0042489 (chukfuransin A)