NP-MRD: Showing NP-Card for trichinenlide G (NP0043751)

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Record Information

Version

2.0

Created at

2021-06-21 01:04:24 UTC

Updated at

2021-06-30 00:19:38 UTC

NP-MRD ID

NP0043751

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trichinenlide G

Provided By

JEOL Database JEOL Logo

Description

trichinenlide G is found in Trichilia sinensis. trichinenlide G was first documented in 2013 (Xu, J. -B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212103043D          

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M  END

     RDKit          3D

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    0.7719   -4.4969    2.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3227    0.8607   -3.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
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 41 35  1  0
 15 16  1  0
 35 36  1  0
 10  5  1  0
 33 34  1  6
 16 17  2  0
 45 86  1  6
  5  3  1  0
 11 12  1  6
 10 11  1  0
 11 13  1  0
 26 27  2  0
 10 56  1  6
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 42 43  2  0
 36 40  2  0
 30 46  1  0
 10 28  1  0
 11 14  1  0
 40 39  1  0
 39 38  1  0
 38 37  2  0
 37 36  1  0
 14 24  1  0
  3  4  2  0
 30 31  1  0
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 46 45  1  0
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 33 32  1  0
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 18 19  2  0
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 28 30  1  0
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  5  6  1  0
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 45 44  1  0
  7  9  2  0
 44 42  1  0
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 14 63  1  6
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 30 72  1  1
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 31 73  1  0
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 21 66  1  0
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  8 53  1  0
  8 54  1  0
  8 55  1  0
M  END


  Mrv1652306212103043D          

 87 93  0  0  0  0            999 V2000
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   -4.3216    1.1845    0.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8526   -0.3960   -0.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
 33 35  1  0  0  0  0
  6  7  1  0  0  0  0
 45 44  1  0  0  0  0
  7  9  2  0  0  0  0
 44 42  1  0  0  0  0
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 14 63  1  6  0  0  0
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  8 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043751

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12C(=O)[C@](C([H])([H])[H])([C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[C@@]4([H])[C@]33O[C@]13[H])C1=C([H])OC([H])=C1[H])[C@@]([H])([C@@]([H])(OC(=O)C([H])([H])[H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])OC(=O)C1=C([H])C([H])=C([H])N=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H39NO12/c1-17(37)45-23(27(40)43-6)24-31(2,3)29(47-26(39)18-8-7-12-36-15-18)34(42)28(41)33(24,5)20-9-11-32(4)21(35(20)30(34)48-35)14-22(38)46-25(32)19-10-13-44-16-19/h7-8,10,12-13,15-16,20-21,23-25,29-30,42H,9,11,14H2,1-6H3/t20-,21-,23-,24+,25+,29+,30-,32-,33-,34+,35-/m1/s1

> <INCHI_KEY>
IWMVYSPGNOQVJS-YLXDDPKRSA-N

> <FORMULA>
C35H39NO12

> <MOLECULAR_WEIGHT>
665.692

> <EXACT_MASS>
665.2472257

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
66.29193033068742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S,5R,9R,10R,13R,14S,15S,17S)-15-[(1R)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-1-hydroxy-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0^{2,4}.0^{4,13}.0^{5,10}]octadecan-17-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.904004694333333

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.110523377205022

> <JCHEM_PKA_STRONGEST_BASIC>
3.2396154057499116

> <JCHEM_POLAR_SURFACE_AREA>
181.06

> <JCHEM_REFRACTIVITY>
160.7832

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,5R,9R,10R,13R,14S,15S,17S)-15-[(1R)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-1-hydroxy-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0^{2,4}.0^{4,13}.0^{5,10}]octadecan-17-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 93  0  0  0  0  0  0  0  0999 V2000
   -5.3909    0.3311   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3216    1.1845    0.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804    0.6796   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526   -0.3960   -0.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650    1.6318    0.4016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4144    2.8444    1.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124    2.7168    2.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922    4.0434    2.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9518    1.6736    2.9000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443    1.9375   -0.7520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3663    3.0501   -1.8039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8107    2.8235   -2.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557    4.4961   -1.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706    2.9870   -3.0372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8494    1.9690   -3.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0154    2.3407   -5.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581    3.4574   -5.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934    1.1716   -6.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109   -0.0105   -5.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2002   -1.0764   -6.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -0.9140   -7.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2225    1.2435   -7.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191    2.6771   -2.6777 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9632    3.4499   -3.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0729    3.9399   -0.8522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5466    2.1330   -0.2287 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6369    2.7838    1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833    0.7993   -0.2586 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8995   -0.3130    0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9024   -2.1707   -0.8043 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3732   -2.5512   -1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9787   -3.4458   -0.7875 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5262   -4.6334   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -5.6946   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680   -6.5563    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593   -6.1118    1.6092 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3212   -4.9597    1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366   -3.8477   -2.1315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586   -2.9621   -2.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719   -3.2882   -3.8916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123   -1.5482   -2.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215   -1.2233   -1.9576 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.5894    5.2169   -2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977    4.8013   -0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142    4.6472   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062    3.9675   -3.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947   -0.1179   -4.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5798   -2.0154   -6.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1888   -1.7184   -8.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338    2.1401   -7.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182    3.5346   -3.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933    2.1712    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458    3.7619    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6811    2.9504    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922    1.0654    0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7719   -4.4969    2.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7399   -1.4267   -1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389   -1.4468   -2.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227    0.8607   -3.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 41  1  0
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 15 16  1  0
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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      -5.391   0.331  -0.257  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.322   1.185   0.154  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.080   0.680  -0.079  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.853  -0.396  -0.624  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.965   1.632   0.402  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.414   2.844   1.003  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.912   2.717   2.264  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.392   4.043   2.765  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.952   1.674   2.900  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.944   1.938  -0.752  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.366   3.050  -1.804  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.811   2.824  -2.317  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.356   4.496  -1.239  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.371   2.987  -3.037  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.849   1.969  -3.963  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.015   2.341  -5.259  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.858   3.457  -5.720  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.393   1.172  -6.078  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.911  -0.011  -5.544  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.200  -1.076  -6.393  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.981  -0.914  -7.752  0.00  0.00           C+0
HETATM   22  N   UNK     0      -1.507   0.225  -8.303  0.00  0.00           N+0
HETATM   23  C   UNK     0      -1.222   1.244  -7.454  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.119   2.677  -2.678  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.963   3.450  -3.526  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.312   3.041  -1.209  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.073   3.940  -0.852  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.547   2.133  -0.229  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.637   2.784   1.169  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.383   0.799  -0.259  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.900  -0.313   0.674  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.873  -1.486   0.593  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.902  -2.171  -0.804  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.373  -2.551  -1.110  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.979  -3.446  -0.788  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.526  -4.633  -0.042  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.328  -5.695  -0.561  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.568  -6.556   0.482  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.959  -6.112   1.609  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.321  -4.960   1.285  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.637  -3.848  -2.131  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.059  -2.962  -2.883  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.672  -3.288  -3.892  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.012  -1.548  -2.382  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.422  -1.223  -1.958  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.575   0.264  -1.678  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.752   0.833  -2.290  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.502   1.226  -2.867  0.00  0.00           C+0
HETATM   49  H   UNK     0      -5.346  -0.624   0.276  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.359   0.174  -1.340  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.334   0.825  -0.006  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.450   1.037   1.164  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.176   4.426   2.107  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.555   4.744   2.816  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.810   3.922   3.769  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.923   1.017  -1.349  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.554   3.054  -1.548  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.030   3.480  -3.168  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.972   1.792  -2.645  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.589   5.217  -2.033  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.398   4.801  -0.819  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.114   4.647  -0.467  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.406   3.967  -3.530  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.095  -0.118  -4.479  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.580  -2.015  -6.002  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.189  -1.718  -8.452  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.834   2.140  -7.931  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.818   3.535  -3.060  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.193   2.171   1.958  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.146   3.762   1.189  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.681   2.950   1.461  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.392   1.065   0.098  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.873   0.042   1.709  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.109  -0.651   0.424  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.874  -1.117   0.855  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.620  -2.202   1.381  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.824  -3.127  -0.295  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.450  -3.144  -2.029  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.989  -1.654  -1.244  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.029  -3.190  -0.293  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.682  -5.813  -1.577  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.116  -7.483   0.579  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.772  -4.497   2.094  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.315  -0.891  -3.201  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.740  -1.427  -1.579  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.039  -1.447  -2.842  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.323   0.861  -3.870  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    3    1                                                       
CONECT    3    5    4    2                                                  
CONECT    4    3                                                            
CONECT    5   10    3    6   52                                             
CONECT    6    5    7                                                       
CONECT    7    6    9    8                                                  
CONECT    8    7   53   54   55                                             
CONECT    9    7                                                            
CONECT   10    5   11   56   28                                             
CONECT   11   12   10   13   14                                             
CONECT   12   11   57   58   59                                             
CONECT   13   11   60   61   62                                             
CONECT   14   15   11   24   63                                             
CONECT   15   16   14                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   19   16   23                                                  
CONECT   19   18   20   64                                                  
CONECT   20   19   21   65                                                  
CONECT   21   20   22   66                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18   67                                                  
CONECT   24   14   25   26   48                                             
CONECT   25   24   68                                                       
CONECT   26   27   24   28                                                  
CONECT   27   26                                                            
CONECT   28   10   29   26   30                                             
CONECT   29   28   69   70   71                                             
CONECT   30   46   31   28   72                                             
CONECT   31   30   32   73   74                                             
CONECT   32   33   31   75   76                                             
CONECT   33   34   32   45   35                                             
CONECT   34   33   77   78   79                                             
CONECT   35   41   36   33   80                                             
CONECT   36   35   40   37                                                  
CONECT   37   38   36   81                                                  
CONECT   38   39   37   82                                                  
CONECT   39   40   38                                                       
CONECT   40   36   39   83                                                  
CONECT   41   42   35                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   45   42   84   85                                             
CONECT   45   86   46   33   44                                             
CONECT   46   30   45   47   48                                             
CONECT   47   46   48                                                       
CONECT   48   47   24   46   87                                             
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    5                                                            
CONECT   53    8                                                            
CONECT   54    8                                                            
CONECT   55    8                                                            
CONECT   56   10                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   13                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   23                                                            
CONECT   68   25                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   35                                                            
CONECT   81   37                                                            
CONECT   82   38                                                            
CONECT   83   40                                                            
CONECT   84   44                                                            
CONECT   85   44                                                            
CONECT   86   45                                                            
CONECT   87   48                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  186    0
END

RDKit          3D

87 93  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₉NO₁₂

Average Mass

665.6920 Da

Monoisotopic Mass

665.24723 Da

IUPAC Name

(1S,2R,4S,5R,9R,10R,13R,14S,15S,17S)-15-[(1R)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-1-hydroxy-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0^{2,4}.0^{4,13}.0^{5,10}]octadecan-17-yl pyridine-3-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]12C(=O)[C@](C([H])([H])[H])([C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[C@@]4([H])[C@]33O[C@]13[H])C1=C([H])OC([H])=C1[H])[C@@]([H])([C@@]([H])(OC(=O)C([H])([H])[H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])OC(=O)C1=C([H])C([H])=C([H])N=C1[H]

InChI Identifier

InChI=1S/C35H39NO12/c1-17(37)45-23(27(40)43-6)24-31(2,3)29(47-26(39)18-8-7-12-36-15-18)34(42)28(41)33(24,5)20-9-11-32(4)21(35(20)30(34)48-35)14-22(38)46-25(32)19-10-13-44-16-19/h7-8,10,12-13,15-16,20-21,23-25,29-30,42H,9,11,14H2,1-6H3/t20-,21-,23-,24+,25+,29+,30-,32-,33-,34+,35-/m1/s1

InChI Key

IWMVYSPGNOQVJS-YLXDDPKRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Trichilia sinensis	JEOL database	Xu, J. -B., et al, J. Nat. Prod. 76, 1872 (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	3.19	ALOGPS
logP	2.9	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.11	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	181.06 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	160.78 m³·mol⁻¹	ChemAxon
Polarizability	66.29 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

Xu, J. -B., et al. (2013). Xu, J. -B., et al, J. Nat. Prod. 76, 1872 (2013). J. Nat. Prod..

Showing NP-Card for trichinenlide G (NP0043751)

MOL for NP0043751 (trichinenlide G)

3D MOL for NP0043751 (trichinenlide G)

3D SDF for NP0043751 (trichinenlide G)

3D-SDF for NP0043751 (trichinenlide G)

PDB for NP0043751 (trichinenlide G)

3D PDB for NP0043751 (trichinenlide G)

SMILES for NP0043751 (trichinenlide G)

INCHI for NP0043751 (trichinenlide G)

Structure for NP0043751 (trichinenlide G)

3D Structure for NP0043751 (trichinenlide G)