NP-MRD: Showing NP-Card for walsogyne E (NP0042201)

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Record Information

Version

2.0

Created at

2021-06-20 23:55:21 UTC

Updated at

2021-06-30 00:17:09 UTC

NP-MRD ID

NP0042201

Secondary Accession Numbers

None

Natural Product Identification

Common Name

walsogyne E

Provided By

JEOL Database JEOL Logo

Description

walsogyne E is found in Walsura chrysogyne. walsogyne E was first documented in 2013 (Nugroho, A. E., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101553D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212101553D          

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M  END
> <DATABASE_ID>
NP0042201

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12O[C@@]([H])(OC([H])([H])[H])[C@@]3([H])[C@]1(C([H])([H])[H])[C@@]1([H])[C@@]([H])(OC([H])([H])[C@@]1(C([H])=C2[H])C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]3(C([H])([H])[H])[C@@]12O[C@]1([H])C([H])([H])[C@@]([H])(C1=C([H])[C@]([H])(OC([H])([H])[H])O[C@]1([H])OC([H])([H])[H])[C@@]2(C([H])=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H48O11/c1-10-17(2)26(36)43-25-22-23-29(3,16-41-22)11-12-33(37)31(23,5)24(28(40-9)45-33)32(25,6)34-20(44-34)14-19(30(34,4)15-35)18-13-21(38-7)42-27(18)39-8/h11-13,15,17,19-25,27-28,37H,10,14,16H2,1-9H3/t17-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30-,31-,32-,33-,34+/m0/s1

> <INCHI_KEY>
FUVQKANWOVFRNH-ITGHKVSNSA-N

> <FORMULA>
C34H48O11

> <MOLECULAR_WEIGHT>
632.747

> <EXACT_MASS>
632.319662366

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
66.76872906924122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4R,5S,6S,7R,10R,13S,14S)-5-[(1S,2S,3S,5R)-3-[(2S,5R)-2,5-dimethoxy-2,5-dihydrofuran-3-yl]-2-formyl-2-methyl-6-oxabicyclo[3.1.0]hexan-1-yl]-1-hydroxy-3-methoxy-5,10,13-trimethyl-2,8-dioxatetracyclo[5.5.2.0^{4,13}.0^{10,14}]tetradec-11-en-6-yl (2S)-2-methylbutanoate

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.6275809770000014

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.206422866873135

> <JCHEM_PKA_STRONGEST_BASIC>
-3.487305665826302

> <JCHEM_POLAR_SURFACE_AREA>
131.51000000000002

> <JCHEM_REFRACTIVITY>
159.65700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4R,5S,6S,7R,10R,13S,14S)-5-[(1S,2S,3S,5R)-3-[(2S,5R)-2,5-dimethoxy-2,5-dihydrofuran-3-yl]-2-formyl-2-methyl-6-oxabicyclo[3.1.0]hexan-1-yl]-1-hydroxy-3-methoxy-5,10,13-trimethyl-2,8-dioxatetracyclo[5.5.2.0^{4,13}.0^{10,14}]tetradec-11-en-6-yl (2S)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93 99  0  0  0  0  0  0  0  0999 V2000
   -3.8172    3.4244    0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3523    2.1132    1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718    0.9578    0.4233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6295    0.6048   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718   -0.2623    1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2960   -1.2615    1.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305   -0.0660    1.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6208   -1.1126    1.9888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5820   -0.7168    3.4930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8395   -0.2641    4.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913    0.9137    4.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595    1.0660    5.0175 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3965    0.2887    6.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5676    2.4487    5.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945    2.7909    4.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402    1.8780    3.1860 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6450    1.9394    3.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9140    2.3768    1.8947 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131    1.2980    1.0384 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2313    1.3345   -0.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963    2.5336   -0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949   -0.0381    1.7632 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7419    0.4103    3.2422 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6246   -0.4529    4.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797    0.4945    3.6552 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8643   -1.2814    1.3838 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4137   -2.5723    2.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616   -1.5590   -0.1675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4561   -1.9101   -0.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302   -0.7119   -1.1677 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7817   -0.8230   -2.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5375   -2.1701   -2.4660 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5872   -2.3564   -3.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269   -1.4981   -4.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -2.1625   -5.3498 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4809   -2.1111   -6.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642   -2.7100   -7.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1345   -3.5007   -4.8659 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568   -3.6765   -3.7472 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2557   -4.6507   -4.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8063   -5.9580   -4.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833   -2.3190   -0.9474 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3809   -1.7320   -0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560   -3.8147   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456   -4.4785   -0.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8550    3.3631    0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1877    3.7037   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7598    4.2277    1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638    2.2796    1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0191    1.8441    2.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6035    1.2287   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3708    0.3932    0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0107    1.4195   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5531   -0.2854   -0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586   -2.0627    1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509   -1.5593    4.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480    1.7721    4.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041    0.7728    5.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714   -0.7800    6.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658    0.3961    6.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141    0.6688    7.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1780    3.1734    5.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856    3.8033    4.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8686    2.8803    3.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518    1.4410    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205    2.4599   -1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281    2.6630   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890    3.4000   -0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8303   -0.3079    1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085   -0.8242    3.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970   -1.3167    4.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022    0.1170    5.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727    1.2265    2.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049   -2.5811    3.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -3.4551    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760   -2.7260    1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169    0.2393   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407   -0.8044   -3.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626    0.0234   -2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7733   -2.9371   -2.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101   -0.4773   -4.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9743   -1.6609   -5.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345   -2.5940   -8.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400   -2.2147   -7.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4795   -3.7791   -7.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611   -3.9614   -2.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -6.0389   -4.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2862   -6.2216   -3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914   -6.6637   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286   -0.6768   -0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7026   -1.8253    0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1457   -2.2555   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9686   -4.3025   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 73  1  6
 39 38  1  0
  9 10  1  0
 11 10  1  0
 30 31  1  0
 16 18  1  0
 31 32  1  0
  8  7  1  0
 18 19  1  0
 32 42  1  0
 16 17  1  1
 42 28  1  0
 26 27  1  1
 38 35  1  0
 19 20  1  0
 26 28  1  0
 28 30  1  0
 28 29  1  1
 30 29  1  0
  9  8  1  0
 23 16  1  0
  8 26  1  0
 16 15  1  0
 42 44  1  1
 32 33  1  0
 22 26  1  0
 42 43  1  0
 25 12  1  0
 44 45  2  0
 12 14  1  0
 44 93  1  0
 23 25  1  0
 20 21  1  0
 23 24  1  1
  7  5  1  0
 15 14  2  0
  5  6  2  0
 23 22  1  0
  5  3  1  0
 25  9  1  0
  3  4  1  0
 22 19  1  0
  3  2  1  0
 35 34  1  0
  2  1  1  0
 12 13  1  1
 39 40  1  0
 34 33  2  0
 35 36  1  0
 33 39  1  0
 40 41  1  0
 12 11  1  0
 36 37  1  0
 39 86  1  1
 35 82  1  6
 34 81  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  6
  9 56  1  1
  8 55  1  1
 22 69  1  6
 19 65  1  6
 15 63  1  0
 14 62  1  0
 13 59  1  0
 13 60  1  0
 13 61  1  0
 24 70  1  0
 24 71  1  0
 24 72  1  0
 11 57  1  0
 11 58  1  0
 17 64  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
 30 77  1  1
 43 90  1  0
 43 91  1  0
 43 92  1  0
 21 66  1  0
 21 67  1  0
 21 68  1  0
  3 51  1  6
  4 52  1  0
  4 53  1  0
  4 54  1  0
  2 49  1  0
  2 50  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 41 87  1  0
 41 88  1  0
 41 89  1  0
 37 83  1  0
 37 84  1  0
 37 85  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      -3.817   3.424   0.815  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.352   2.113   1.431  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.272   0.958   0.423  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.630   0.605  -0.184  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.672  -0.262   1.106  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.296  -1.262   1.432  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.331  -0.066   1.287  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.621  -1.113   1.989  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.582  -0.717   3.493  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.839  -0.264   4.053  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.591   0.914   4.887  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.060   1.066   5.018  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.397   0.289   6.261  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.568   2.449   5.040  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.595   2.791   4.225  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.240   1.878   3.186  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.645   1.939   3.315  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.914   2.377   1.895  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.513   1.298   1.038  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.231   1.335  -0.190  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.996   2.534  -0.916  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.795  -0.038   1.763  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.742   0.410   3.242  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.625  -0.453   4.157  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.280   0.495   3.655  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.864  -1.281   1.384  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.414  -2.572   2.064  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.862  -1.559  -0.168  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.456  -1.910  -0.663  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.130  -0.712  -1.168  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.782  -0.823  -2.507  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.538  -2.170  -2.466  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.587  -2.356  -3.529  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.027  -1.498  -4.452  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001  -2.163  -5.350  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.481  -2.111  -6.670  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.364  -2.710  -7.606  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.135  -3.501  -4.866  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.257  -3.676  -3.747  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.256  -4.651  -4.003  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.806  -5.958  -4.068  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.983  -2.319  -0.947  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.381  -1.732  -0.720  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.956  -3.815  -0.651  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.946  -4.479  -0.351  0.00  0.00           O+0
HETATM   46  H   UNK     0      -4.855   3.363   0.475  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.188   3.704  -0.035  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.760   4.228   1.557  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.364   2.280   1.877  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.019   1.844   2.260  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.603   1.229  -0.404  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.371   0.393   0.595  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.011   1.420  -0.807  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.553  -0.285  -0.818  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.159  -2.063   1.880  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.251  -1.559   4.105  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.048   1.772   4.382  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.104   0.773   5.844  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.171  -0.780   6.193  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.466   0.396   6.460  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.114   0.669   7.155  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.178   3.173   5.751  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.986   3.803   4.281  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.869   2.880   3.236  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.452   1.441   0.829  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.521   2.460  -1.873  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.928   2.663  -1.116  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.389   3.400  -0.376  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.830  -0.308   1.529  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.509  -0.824   3.627  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.097  -1.317   4.565  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.002   0.117   5.012  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.173   1.226   2.959  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.305  -2.581   3.146  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.868  -3.455   1.712  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.476  -2.726   1.861  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.317   0.239  -0.949  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.041  -0.804  -3.312  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.463   0.023  -2.643  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.773  -2.937  -2.671  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.710  -0.477  -4.593  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.974  -1.661  -5.301  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.934  -2.594  -8.604  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.340  -2.215  -7.589  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.479  -3.779  -7.404  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.861  -3.961  -2.880  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.523  -6.039  -4.890  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.286  -6.222  -3.120  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.991  -6.664  -4.250  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.429  -0.677  -0.998  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.703  -1.825   0.319  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.146  -2.256  -1.303  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.969  -4.303  -0.740  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    3    1   49   50                                             
CONECT    3    5    4    2   51                                             
CONECT    4    3   52   53   54                                             
CONECT    5    7    6    3                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    7    9   26   55                                             
CONECT    9   10    8   25   56                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   57   58                                             
CONECT   12   25   14   13   11                                             
CONECT   13   12   59   60   61                                             
CONECT   14   12   15   62                                                  
CONECT   15   16   14   63                                                  
CONECT   16   18   17   23   15                                             
CONECT   17   16   64                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20   22   65                                             
CONECT   20   19   21                                                       
CONECT   21   20   66   67   68                                             
CONECT   22   26   23   19   69                                             
CONECT   23   16   25   24   22                                             
CONECT   24   23   70   71   72                                             
CONECT   25   73   12   23    9                                             
CONECT   26   27   28    8   22                                             
CONECT   27   26   74   75   76                                             
CONECT   28   42   26   30   29                                             
CONECT   29   28   30                                                       
CONECT   30   31   28   29   77                                             
CONECT   31   30   32   78   79                                             
CONECT   32   31   42   33   80                                             
CONECT   33   32   34   39                                                  
CONECT   34   35   33   81                                                  
CONECT   35   38   34   36   82                                             
CONECT   36   35   37                                                       
CONECT   37   36   83   84   85                                             
CONECT   38   39   35                                                       
CONECT   39   38   40   33   86                                             
CONECT   40   39   41                                                       
CONECT   41   40   87   88   89                                             
CONECT   42   32   28   44   43                                             
CONECT   43   42   90   91   92                                             
CONECT   44   42   45   93                                                  
CONECT   45   44                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    2                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    8                                                            
CONECT   56    9                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   13                                                            
CONECT   62   14                                                            
CONECT   63   15                                                            
CONECT   64   17                                                            
CONECT   65   19                                                            
CONECT   66   21                                                            
CONECT   67   21                                                            
CONECT   68   21                                                            
CONECT   69   22                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   27                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   37                                                            
CONECT   84   37                                                            
CONECT   85   37                                                            
CONECT   86   39                                                            
CONECT   87   41                                                            
CONECT   88   41                                                            
CONECT   89   41                                                            
CONECT   90   43                                                            
CONECT   91   43                                                            
CONECT   92   43                                                            
CONECT   93   44                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  198    0
END

RDKit          3D

93 99  0  0  0  0  0  0  0  0999 V2000
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   -3.3523    2.1132    1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718    0.9578    0.4233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6295    0.6048   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718   -0.2623    1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2960   -1.2615    1.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305   -0.0660    1.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6208   -1.1126    1.9888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5820   -0.7168    3.4930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8395   -0.2641    4.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913    0.9137    4.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595    1.0660    5.0175 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3965    0.2887    6.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5676    2.4487    5.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945    2.7909    4.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402    1.8780    3.1860 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6450    1.9394    3.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9140    2.3768    1.8947 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2313    1.3345   -0.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963    2.5336   -0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949   -0.0381    1.7632 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7419    0.4103    3.2422 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6246   -0.4529    4.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797    0.4945    3.6552 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8643   -1.2814    1.3838 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4137   -2.5723    2.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616   -1.5590   -0.1675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4561   -1.9101   -0.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302   -0.7119   -1.1677 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7817   -0.8230   -2.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5375   -2.1701   -2.4660 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5872   -2.3564   -3.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269   -1.4981   -4.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -2.1625   -5.3498 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4809   -2.1111   -6.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642   -2.7100   -7.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1345   -3.5007   -4.8659 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568   -3.6765   -3.7472 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2557   -4.6507   -4.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8063   -5.9580   -4.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833   -2.3190   -0.9474 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3809   -1.7320   -0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560   -3.8147   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456   -4.4785   -0.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8550    3.3631    0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1877    3.7037   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4658    0.3961    6.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0970   -1.3167    4.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022    0.1170    5.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727    1.2265    2.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
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 25 73  1  6
 39 38  1  0
  9 10  1  0
 11 10  1  0
 30 31  1  0
 16 18  1  0
 31 32  1  0
  8  7  1  0
 18 19  1  0
 32 42  1  0
 16 17  1  1
 42 28  1  0
 26 27  1  1
 38 35  1  0
 19 20  1  0
 26 28  1  0
 28 30  1  0
 28 29  1  1
 30 29  1  0
  9  8  1  0
 23 16  1  0
  8 26  1  0
 16 15  1  0
 42 44  1  1
 32 33  1  0
 22 26  1  0
 42 43  1  0
 25 12  1  0
 44 45  2  0
 12 14  1  0
 44 93  1  0
 23 25  1  0
 20 21  1  0
 23 24  1  1
  7  5  1  0
 15 14  2  0
  5  6  2  0
 23 22  1  0
  5  3  1  0
 25  9  1  0
  3  4  1  0
 22 19  1  0
  3  2  1  0
 35 34  1  0
  2  1  1  0
 12 13  1  1
 39 40  1  0
 34 33  2  0
 35 36  1  0
 33 39  1  0
 40 41  1  0
 12 11  1  0
 36 37  1  0
 39 86  1  1
 35 82  1  6
 34 81  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  6
  9 56  1  1
  8 55  1  1
 22 69  1  6
 19 65  1  6
 15 63  1  0
 14 62  1  0
 13 59  1  0
 13 60  1  0
 13 61  1  0
 24 70  1  0
 24 71  1  0
 24 72  1  0
 11 57  1  0
 11 58  1  0
 17 64  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
 30 77  1  1
 43 90  1  0
 43 91  1  0
 43 92  1  0
 21 66  1  0
 21 67  1  0
 21 68  1  0
  3 51  1  6
  4 52  1  0
  4 53  1  0
  4 54  1  0
  2 49  1  0
  2 50  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 41 87  1  0
 41 88  1  0
 41 89  1  0
 37 83  1  0
 37 84  1  0
 37 85  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₈O₁₁

Average Mass

632.7470 Da

Monoisotopic Mass

632.31966 Da

IUPAC Name

(1S,3R,4R,5S,6S,7R,10R,13S,14S)-5-[(1S,2S,3S,5R)-3-[(2S,5R)-2,5-dimethoxy-2,5-dihydrofuran-3-yl]-2-formyl-2-methyl-6-oxabicyclo[3.1.0]hexan-1-yl]-1-hydroxy-3-methoxy-5,10,13-trimethyl-2,8-dioxatetracyclo[5.5.2.0^{4,13}.0^{10,14}]tetradec-11-en-6-yl (2S)-2-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12O[C@@]([H])(OC([H])([H])[H])[C@@]3([H])[C@]1(C([H])([H])[H])[C@@]1([H])[C@@]([H])(OC([H])([H])[C@@]1(C([H])=C2[H])C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]3(C([H])([H])[H])[C@@]12O[C@]1([H])C([H])([H])[C@@]([H])(C1=C([H])[C@]([H])(OC([H])([H])[H])O[C@]1([H])OC([H])([H])[H])[C@@]2(C([H])=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C34H48O11/c1-10-17(2)26(36)43-25-22-23-29(3,16-41-22)11-12-33(37)31(23,5)24(28(40-9)45-33)32(25,6)34-20(44-34)14-19(30(34,4)15-35)18-13-21(38-7)42-27(18)39-8/h11-13,15,17,19-25,27-28,37H,10,14,16H2,1-9H3/t17-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30-,31-,32-,33-,34+/m0/s1

InChI Key

FUVQKANWOVFRNH-ITGHKVSNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 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

Species Name	Source	Reference
Walsura chrysogyne	JEOL database	Nugroho, A. E., et al, Tetrahedron 69, 4139 (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	3.14	ALOGPS
logP	3.63	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	11.21	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	131.51 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	159.66 m³·mol⁻¹	ChemAxon
Polarizability	66.77 Å³	ChemAxon
Number of Rings	7	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

Nugroho, A. E., et al. (2013). Nugroho, A. E., et al, Tetrahedron 69, 4139 (2013). Tetrahedron.

Showing NP-Card for walsogyne E (NP0042201)

MOL for NP0042201 (walsogyne E)

3D MOL for NP0042201 (walsogyne E)

3D SDF for NP0042201 (walsogyne E)

3D-SDF for NP0042201 (walsogyne E)

PDB for NP0042201 (walsogyne E)

3D PDB for NP0042201 (walsogyne E)

SMILES for NP0042201 (walsogyne E)

INCHI for NP0042201 (walsogyne E)

Structure for NP0042201 (walsogyne E)

3D Structure for NP0042201 (walsogyne E)