NP-MRD: Showing NP-Card for jugione D (NP0332503)

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Record Information

Version

1.0

Created at

2024-02-13 20:17:27 UTC

Updated at

2024-04-19 10:09:49 UTC

NP-MRD ID

NP0332503

Secondary Accession Numbers

None

Natural Product Identification

Common Name

jugione D

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02132420172D          

 54 59  0  0  1  0            999 V2000
    8.1745    0.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3801    1.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6453    0.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763    0.9591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5179    1.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2239    2.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    3.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9935    1.9616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4378    1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2040    0.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7723   -0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5744    0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1427   -0.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8082    0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2399    1.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4736    2.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2757    2.4923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9634    2.9481    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7019    2.5805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9124    3.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6001    4.2273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5491    5.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2368    5.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1858    6.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8106    5.4184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3386    3.8597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9462    3.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265    3.3414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7970    4.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4365    3.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8440    1.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6103    1.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1786    0.5050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4241    0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    1.0578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6149    0.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309   -0.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616   -0.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8776   -1.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9243   -2.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550   -2.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8017   -4.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164    0.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9628    1.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348    1.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    2.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037    2.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736    3.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705    2.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252    3.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  1  0  0  0
  8  2  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 21 26  1  1  0  0  0
 17 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  2  0  0  0  0
 10 34  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 37 45  2  0  0  0  0
 35 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
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 50 52  2  0  0  0  0
 46 52  1  0  0  0  0
 52 53  1  0  0  0  0
  5 53  1  0  0  0  0
 53 54  2  0  0  0  0
M  END


  Mrv2104 02132420172D          

 54 59  0  0  1  0            999 V2000
    8.1745    0.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3801    1.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6453    0.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763    0.9591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5179    1.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2239    2.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    3.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9935    1.9616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4378    1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2040    0.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7723   -0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5744    0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1427   -0.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8082    0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2399    1.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4736    2.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2757    2.4923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9634    2.9481    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7019    2.5805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9124    3.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6001    4.2273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5491    5.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2368    5.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1858    6.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8106    5.4184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3386    3.8597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9462    3.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265    3.3414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7970    4.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4365    3.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8440    1.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1786    0.5050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4241    0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    1.0578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6149    0.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309   -0.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616   -0.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8776   -1.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9243   -2.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550   -2.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8017   -4.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164    0.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9628    1.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348    1.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    2.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037    2.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736    3.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705    2.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252    3.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  1  0  0  0
  8  2  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
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 35 46  1  0  0  0  0
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 49 50  1  0  0  0  0
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 50 52  2  0  0  0  0
 46 52  1  0  0  0  0
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  5 53  1  0  0  0  0
 53 54  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332503

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@H](O)C[C@H](O)[C@]1(CC(=O)C2=C(O1)C1=C(C[C@@]34C=C(C)[C@@H]1C(O)=C3C(=O)C1=C(O)C=CC=C1[C@@H]4OC(=O)\C=C\C=C\C=C\C)C=C2O)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C40H38O14/c1-5-6-7-8-9-13-27(46)53-36-21-11-10-12-22(41)30(21)34(48)32-33(47)28-19(2)16-39(32,36)17-20-14-23(42)31-25(44)18-40(38(50)52-4,54-35(31)29(20)28)26(45)15-24(43)37(49)51-3/h5-14,16,24,26,28,36,41-43,45,47H,15,17-18H2,1-4H3/b6-5+,8-7+,13-9+/t24-,26-,28-,36-,39-,40+/m0/s1

> <INCHI_KEY>
KXXQBWWRJJHXBP-CUBVMKOPSA-N

> <FORMULA>
C40H38O14

> <MOLECULAR_WEIGHT>
742.73

> <EXACT_MASS>
742.226155904

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
74.7304077881243

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,9R,13S,23S)-9-[(1S,3S)-1,3-dihydroxy-4-methoxy-4-oxobutyl]-5,14,18-trihydroxy-25-methyl-23-[(2E,4E,6E)-octa-2,4,6-trienoyloxy]-7,16-dioxo-10-oxahexacyclo[11.10.2.0^{1,15}.0^{3,12}.0^{6,11}.0^{17,22}]pentacosa-3(12),4,6(11),14,17,19,21,24-octaene-9-carboxylate

> <JCHEM_LOGP>
4.160815041666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.315436988238348

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.658704994881917

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4115055925244717

> <JCHEM_POLAR_SURFACE_AREA>
223.41999999999996

> <JCHEM_REFRACTIVITY>
195.5725

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,9R,13S,23S)-9-[(1S,3S)-1,3-dihydroxy-4-methoxy-4-oxobutyl]-5,14,18-trihydroxy-25-methyl-23-[(2E,4E,6E)-octa-2,4,6-trienoyloxy]-7,16-dioxo-10-oxahexacyclo[11.10.2.0^{1,15}.0^{3,12}.0^{6,11}.0^{17,22}]pentacosa-3(12),4,6(11),14,17,19,21,24-octaene-9-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-FEB-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-FEB-24         0                                  
HETATM    1  C   UNK     0      15.259   1.859   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.776   2.274   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.405   1.442   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.596   1.790   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.300   3.421   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.618   4.335   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.489   5.869   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      13.055   3.662   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.017   2.454   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.581   0.977   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.642  -0.139   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.139   0.222   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      15.200  -0.895   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.575   1.698   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.514   2.815   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.951   4.292   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      15.448   4.652   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.732   5.503   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.110   4.817   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      16.637   7.040   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.920   7.891   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.825   9.428   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      19.109  10.279   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      19.014  11.816   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.446  10.114   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      19.299   7.205   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.833   6.064   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.303   6.237   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.688   7.649   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      15.748   7.303   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      16.509   3.536   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.072   2.059   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      17.133   0.943   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.125   0.231   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.931   1.975   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.614   0.467   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.151  -0.012   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.835  -1.520   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.372  -1.999   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.055  -3.507   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.592  -3.986   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.276  -5.494   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.813  -5.973   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.496  -7.481   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.004   1.015   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.397   2.454   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.093   1.636   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.732   2.357   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.675   3.896   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.980   4.714   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.924   6.253   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       7.341   3.993   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.905   4.204   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       9.194   5.717   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   34   35                                             
CONECT    5    4    6   53                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2    9                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11   34                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   32                                                  
CONECT   15   14    9   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   27   31                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22                                                            
CONECT   26   21                                                            
CONECT   27   17   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27                                                            
CONECT   31   17   32                                                       
CONECT   32   31   14   33                                                  
CONECT   33   32                                                            
CONECT   34   10    4                                                       
CONECT   35    4   36   46                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   45                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   37                                                            
CONECT   46   35   47   52                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   46   53                                                  
CONECT   53   52    5   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₃₈O₁₄

Average Mass

742.7300 Da

Monoisotopic Mass

742.22616 Da

IUPAC Name

methyl (1R,9R,13S,23S)-9-[(1S,3S)-1,3-dihydroxy-4-methoxy-4-oxobutyl]-5,14,18-trihydroxy-25-methyl-23-[(2E,4E,6E)-octa-2,4,6-trienoyloxy]-7,16-dioxo-10-oxahexacyclo[11.10.2.0^{1,15}.0^{3,12}.0^{6,11}.0^{17,22}]pentacosa-3(12),4,6(11),14,17,19,21,24-octaene-9-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@H](O)C[C@H](O)[C@]1(CC(=O)C2=C(O1)C1=C(C[C@@]34C=C(C)[C@@H]1C(O)=C3C(=O)C1=C(O)C=CC=C1[C@@H]4OC(=O)\C=C\C=C\C=C\C)C=C2O)C(=O)OC

InChI Identifier

InChI=1S/C40H38O14/c1-5-6-7-8-9-13-27(46)53-36-21-11-10-12-22(41)30(21)34(48)32-33(47)28-19(2)16-39(32,36)17-20-14-23(42)31-25(44)18-40(38(50)52-4,54-35(31)29(20)28)26(45)15-24(43)37(49)51-3/h5-14,16,24,26,28,36,41-43,45,47H,15,17-18H2,1-4H3/b6-5+,8-7+,13-9+/t24-,26-,28-,36-,39-,40+/m0/s1

InChI Key

KXXQBWWRJJHXBP-CUBVMKOPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	t.sritharan@uq.edu.au	Not Available	Not Available	2024-02-13	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	t.sritharan@uq.edu.au	Not Available	Not Available	2024-02-13	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	t.sritharan@uq.edu.au	Not Available	Not Available	2024-02-13	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	t.sritharan@uq.edu.au	Not Available	Not Available	2024-02-13	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 151 MHz, CD3OD, experimental)	t.sritharan@uq.edu.au	Not Available	Not Available	2024-02-13	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	t.sritharan@uq.edu.au	Not Available	Not Available	2024-02-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.90532504 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600.0830004 MHz, CD₃OD, 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

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.16	ChemAxon
pKa (Strongest Acidic)	7.66	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	223.42 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	195.57 m³·mol⁻¹	ChemAxon
Polarizability	74.73 Å³	ChemAxon
Number of Rings	6	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

Not Available

References

General References

Not Available

Showing NP-Card for jugione D (NP0332503)

MOL for NP0332503 (jugione D)

3D MOL for NP0332503 (jugione D)

3D SDF for NP0332503 (jugione D)

3D-SDF for NP0332503 (jugione D)

PDB for NP0332503 (jugione D)

3D PDB for NP0332503 (jugione D)

SMILES for NP0332503 (jugione D)

INCHI for NP0332503 (jugione D)

Structure for NP0332503 (jugione D)

3D Structure for NP0332503 (jugione D)