NP-MRD: Showing NP-Card for triptersinine H (NP0043138)

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Record Information

Version

1.0

Created at

2021-06-21 00:37:46 UTC

Updated at

2021-06-30 00:18:39 UTC

NP-MRD ID

NP0043138

Secondary Accession Numbers

None

Natural Product Identification

Common Name

triptersinine H

Provided By

JEOL Database JEOL Logo

Description

Triptersinin H belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. triptersinine H is found in Tripterygium wilfordii. It was first documented in 2021 (PMID: 34130351). Based on a literature review a significant number of articles have been published on Triptersinin H (PMID: 34130322) (PMID: 34130289) (PMID: 34130276) (PMID: 34130255) (PMID: 34130182) (PMID: 34130181).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102373D          

 87 92  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 30 69  1  0
M  END


  Mrv1652306212102373D          

 87 92  0  0  0  0            999 V2000
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    0.6960    2.0956    0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
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 46 47  1  0  0  0  0
  7  8  1  0  0  0  0
 16  7  1  0  0  0  0
  8  9  1  0  0  0  0
 26 27  1  0  0  0  0
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 30 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043138

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C2=C([H])OC([H])=C2[H])[C@@]2(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C3=C([H])OC([H])=C3[H])[C@]([H])(OC(=O)C3=C([H])N=C([H])C([H])=C3[H])[C@]3([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]12OC3(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H37NO14/c1-19(37)45-18-34-24(47-30(40)22-9-13-43-16-22)8-11-33(5,42)35(34)27(46-20(2)38)25(32(3,4)50-35)26(48-29(39)21-7-6-12-36-15-21)28(34)49-31(41)23-10-14-44-17-23/h6-7,9-10,12-17,24-28,42H,8,11,18H2,1-5H3/t24-,25+,26+,27+,28+,33-,34-,35-/m0/s1

> <INCHI_KEY>
URQPCKDYFMWKKX-ZKJURUQPSA-N

> <FORMULA>
C35H37NO14

> <MOLECULAR_WEIGHT>
695.674

> <EXACT_MASS>
695.221404875

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
67.38958469039903

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,6S,7S,8R,9R,12R)-12-(acetyloxy)-6-[(acetyloxy)methyl]-5,7-bis(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.6418358550000005

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.754494355165747

> <JCHEM_PKA_STRONGEST_BASIC>
3.23996225846795

> <JCHEM_POLAR_SURFACE_AREA>
200.13

> <JCHEM_REFRACTIVITY>
165.7611

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,6S,7S,8R,9R,12R)-12-(acetyloxy)-6-[(acetyloxy)methyl]-5,7-bis(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 92  0  0  0  0  0  0  0  0999 V2000
   -0.5529   -0.4111   -4.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2534   -0.0814   -2.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147    0.2955   -2.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4129   -0.2320   -1.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166    0.0537   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776   -0.1969    0.6210 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1123    0.8388    0.5983 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6960    2.0956    0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1394    3.2383    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8102    3.2619    1.6481 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852    4.4232   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627    4.5424   -1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333    5.8882   -1.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548    6.6089   -0.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124    5.7187    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    0.3531   -0.0807 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3901    0.5137   -1.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011    1.6600   -2.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2883    2.6249   -1.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.5983   -3.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655    0.3990   -4.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    0.4356   -5.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391    1.6711   -6.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851    2.8477   -5.5701 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8826    2.7868   -4.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369   -1.1434    0.1668 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5461   -1.9481   -0.3595 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8786   -3.3378   -0.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772   -3.7100   -1.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7354   -5.1849   -1.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702   -2.9559   -2.5701 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221   -1.6604    0.7665 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3615   -1.6328    2.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7604   -1.5329    1.6536 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4722   -0.5389    2.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278   -2.8975    1.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5529   -2.7680    1.0466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3730   -3.2098   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1147   -3.9673    1.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705   -2.3709    2.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0317   -0.9595    2.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9312    0.0875    1.9167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5407    1.3913    1.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744    2.0562    2.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492    1.5984    4.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122    3.3802    2.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734    4.0249    1.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121    5.2834    1.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602    5.4565    3.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763    4.3033    3.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778    0.4884   -4.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2820   -0.7914   -4.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911   -1.1956   -4.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.0996   -0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296   -0.5342   -0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509    1.0176    1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    3.7423   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211    6.4660   -2.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277    6.1469    1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671    0.9482    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082   -0.5594   -3.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340   -0.4791   -6.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504    1.7504   -7.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564    3.7516   -3.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711   -1.4198   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.6215   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921   -5.7255   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925   -5.4769   -2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227   -5.4366   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349   -0.8881    3.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5233   -0.4192    2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    0.4492    2.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689   -3.0977    3.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4519   -2.9202    1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815   -3.7470    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642   -2.5121   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7403   -3.3712   -1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596   -4.1732    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344   -3.6819    2.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9153   -2.4645    3.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947   -3.0901    2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036   -0.8940    1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5639   -0.7350    3.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2626    0.0744    2.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139    3.6220    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759    6.1292    1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705    4.2890    4.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  2  0
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 44 45  2  0
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 32 37  1  0
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 12 13  2  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      -0.553  -0.411  -4.209  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.253  -0.081  -2.929  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.415   0.296  -2.859  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.413  -0.232  -1.865  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.017   0.054  -0.604  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.078  -0.197   0.621  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.112   0.839   0.598  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.696   2.096   0.021  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.139   3.238   0.624  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.810   3.262   1.648  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.685   4.423  -0.072  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.063   4.542  -1.281  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.233   5.888  -1.504  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.355   6.609  -0.516  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.912   5.719   0.344  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.431   0.353  -0.081  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.390   0.514  -1.520  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.901   1.660  -2.029  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.288   2.625  -1.393  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.906   1.598  -3.500  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.966   0.399  -4.213  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.983   0.436  -5.606  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.939   1.671  -6.233  0.00  0.00           C+0
HETATM   24  N   UNK     0       2.885   2.848  -5.570  0.00  0.00           N+0
HETATM   25  C   UNK     0       2.883   2.787  -4.215  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.737  -1.143   0.167  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.546  -1.948  -0.360  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.879  -3.338  -0.490  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.477  -3.710  -1.653  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.735  -5.185  -1.646  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.770  -2.956  -2.570  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.522  -1.660   0.767  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.361  -1.633   2.006  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.760  -1.533   1.654  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.472  -0.539   2.583  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.428  -2.898   1.924  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.553  -2.768   1.047  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.373  -3.210  -0.169  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.115  -3.967   1.493  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.470  -2.371   2.223  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.032  -0.960   2.140  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.931   0.088   1.917  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.541   1.391   1.814  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.774   2.056   2.985  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.549   1.598   4.097  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.312   3.380   2.756  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.673   4.025   1.537  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.112   5.283   1.875  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.060   5.457   3.219  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.576   4.303   3.747  0.00  0.00           C+0
HETATM   51  H   UNK     0      -0.078   0.488  -4.605  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.282  -0.791  -4.930  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.191  -1.196  -4.045  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.348   1.100  -0.625  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.930  -0.534  -0.522  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.351   1.018   1.649  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.429   3.742  -1.910  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.721   6.466  -2.277  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.428   6.147   1.194  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.267   0.948   0.307  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.008  -0.559  -3.701  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.034  -0.479  -6.187  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.950   1.750  -7.317  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.856   3.752  -3.714  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.671  -1.420  -0.335  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.191  -1.621  -1.332  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.792  -5.726  -1.534  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.192  -5.477  -2.596  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.423  -5.437  -0.835  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.435  -0.888   3.623  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.523  -0.419   2.300  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.014   0.449   2.609  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.469  -3.098   3.002  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.452  -2.920   1.537  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.882  -3.747   1.514  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.164  -2.512  -0.439  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.740  -3.371  -1.047  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.860  -4.173   0.030  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.734  -3.682   2.192  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.915  -2.465   3.167  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.295  -3.090   2.315  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.804  -0.894   1.367  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.564  -0.735   3.073  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.263   0.074   2.788  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.614   3.622   0.535  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.476   6.129   1.307  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.470   4.289   4.824  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   54   55                                             
CONECT    6   42    5    7   32                                             
CONECT    7    8   16    6   56                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11   12   15    9                                                  
CONECT   12   11   13   57                                                  
CONECT   13   12   14   58                                                  
CONECT   14   13   15                                                       
CONECT   15   14   11   59                                                  
CONECT   16   17   26    7   60                                             
CONECT   17   16   18                                                       
CONECT   18   17   20   19                                                  
CONECT   19   18                                                            
CONECT   20   21   25   18                                                  
CONECT   21   22   20   61                                                  
CONECT   22   21   23   62                                                  
CONECT   23   24   22   63                                                  
CONECT   24   25   23                                                       
CONECT   25   20   24   64                                                  
CONECT   26   34   16   27   65                                             
CONECT   27   28   26   32   66                                             
CONECT   28   27   29                                                       
CONECT   29   28   31   30                                                  
CONECT   30   29   67   68   69                                             
CONECT   31   29                                                            
CONECT   32   37   33   27    6                                             
CONECT   33   32   34                                                       
CONECT   34   26   33   35   36                                             
CONECT   35   34   70   71   72                                             
CONECT   36   34   73   74   75                                             
CONECT   37   32   40   39   38                                             
CONECT   38   37   76   77   78                                             
CONECT   39   37   79                                                       
CONECT   40   37   41   80   81                                             
CONECT   41   40   42   82   83                                             
CONECT   42    6   41   43   84                                             
CONECT   43   42   44                                                       
CONECT   44   45   46   43                                                  
CONECT   45   44                                                            
CONECT   46   44   50   47                                                  
CONECT   47   48   46   85                                                  
CONECT   48   47   49   86                                                  
CONECT   49   48   50                                                       
CONECT   50   49   46   87                                                  
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    5                                                            
CONECT   55    5                                                            
CONECT   56    7                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   30                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   35                                                            
CONECT   71   35                                                            
CONECT   72   35                                                            
CONECT   73   36                                                            
CONECT   74   36                                                            
CONECT   75   36                                                            
CONECT   76   38                                                            
CONECT   77   38                                                            
CONECT   78   38                                                            
CONECT   79   39                                                            
CONECT   80   40                                                            
CONECT   81   40                                                            
CONECT   82   41                                                            
CONECT   83   41                                                            
CONECT   84   42                                                            
CONECT   85   47                                                            
CONECT   86   48                                                            
CONECT   87   50                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  184    0
END

RDKit          3D

87 92  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₇NO₁₄

Average Mass

695.6740 Da

Monoisotopic Mass

695.22140 Da

IUPAC Name

(1S,2S,5S,6S,7S,8R,9R,12R)-12-(acetyloxy)-6-[(acetyloxy)methyl]-5,7-bis(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl pyridine-3-carboxylate

Traditional Name

(1S,2S,5S,6S,7S,8R,9R,12R)-12-(acetyloxy)-6-[(acetyloxy)methyl]-5,7-bis(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C2=C([H])OC([H])=C2[H])[C@@]2(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C3=C([H])OC([H])=C3[H])[C@]([H])(OC(=O)C3=C([H])N=C([H])C([H])=C3[H])[C@]3([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]12OC3(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C35H37NO14/c1-19(37)45-18-34-24(47-30(40)22-9-13-43-16-22)8-11-33(5,42)35(34)27(46-20(2)38)25(32(3,4)50-35)26(48-29(39)21-7-6-12-36-15-21)28(34)49-31(41)23-10-14-44-17-23/h6-7,9-10,12-17,24-28,42H,8,11,18H2,1-5H3/t24-,25+,26+,27+,28+,33-,34-,35-/m0/s1

InChI Key

URQPCKDYFMWKKX-ZKJURUQPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, 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, 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, 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
Tripterygium wilfordii	JEOL database	Wang, C., et al, J. Nat. Prod. 76, 85 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Agarofuran
Sesquiterpenoid
Furoic acid ester
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Furoic acid or derivatives
Furan-3-carboxylic acid ester
Furan-3-carboxylic acid or derivatives
Oxepane
Pyridine
Cyclic alcohol
Furan
Heteroaromatic compound
Tertiary alcohol
Tetrahydrofuran
Carboxylic acid ester
Ether
Dialkyl ether
Oxacycle
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	2.99	ALOGPS
logP	2.64	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	13.75	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	200.13 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	165.76 m³·mol⁻¹	ChemAxon
Polarizability	67.39 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00056201

Chemspider ID

29415560

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71524361

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li L, Qu M, Yang L, Liu J, Wang Q, Zhong P, Zeng Y, Wang T, Xiao H, Liu D, Huang X, Wang J, Zhou J: Effects of Ultrashort Wave Therapy on Inflammation and Macrophage Polarization after Acute Lung Injury in Rats. Bioelectromagnetics. 2021 Jun 15. doi: 10.1002/bem.22353. [PubMed:34130351 ]
Schnabel RB, Hausler KG: [Cardiac diagnostics after ischemic stroke or transitory ischemic attack]. Dtsch Med Wochenschr. 2021 Jun;146(12):801-808. doi: 10.1055/a-1221-7095. Epub 2021 Jun 15. [PubMed:34130322 ]
Ricomini Filho AP, de Assis ACM, Costa Oliveira BE, Cury JA: Cariogenic Potential of Human and Bovine Milk on Enamel Demineralization. Caries Res. 2021;55(4):260-267. doi: 10.1159/000516090. Epub 2021 Jun 15. [PubMed:34130289 ]
Malho Guedes A, Marques R, Domingos AT, Silva AP, Bernardo I, Neves PL, Rodrigues A, Krediet RT: Overhydration May Be the Missing Link between Peritoneal Protein Clearance and Mortality. Nephron. 2021 Jun 15:1-7. doi: 10.1159/000516531. [PubMed:34130276 ]
Saraf TS, Felsing DE, Armstrong JL, Booth RG, Canal CE: Evaluation of lorcaserin as an anticonvulsant in juvenile Fmr1 knockout mice. Epilepsy Res. 2021 Sep;175:106677. doi: 10.1016/j.eplepsyres.2021.106677. Epub 2021 May 27. [PubMed:34130255 ]
Wan X, Cheng C, Gu Y, Shu X, Xie L, Zhao Y: Acute and chronic toxicity of microcystin-LR and phenanthrene alone or in combination to the cladoceran (Daphnia magna). Ecotoxicol Environ Saf. 2021 Sep 1;220:112405. doi: 10.1016/j.ecoenv.2021.112405. Epub 2021 Jun 12. [PubMed:34130182 ]
Huang G, Ma H, Gan X, Li S, Ma X, Chen S, Yang H, Zhu X, Jiang H, Bi Q, Shao Y, Yang Y, Guo J: Circadian misalignment leads to changes in cortisol rhythms, blood biochemical variables and serum miRNA profiles. Biochem Biophys Res Commun. 2021 Aug 27;567:9-16. doi: 10.1016/j.bbrc.2021.06.015. Epub 2021 Jun 12. [PubMed:34130181 ]
Nie D, Yao L, Xu X, Zhang Z, Li Y: Promoting corn stover degradation via sequential processing of steam explosion and cellulase/lactic acid bacteria-assisted ensilage. Bioresour Technol. 2021 Oct;337:125392. doi: 10.1016/j.biortech.2021.125392. Epub 2021 Jun 10. [PubMed:34130232 ]
Ikiz O, Kahramansoy N, Erkol H, Kocoglu E, Firat T: Effects of lycopene in intestinal ischemia reperfusion injury via intestinal immunoglobulin A. J Surg Res. 2021 Jun 12;267:63-70. doi: 10.1016/j.jss.2021.04.039. [PubMed:34130240 ]
Pereira L, Ferreira MT, Lima AGF, Salata C, Ferreira-Machado SC, Lima I, Morandi V, Magalhaes LAG: Biological effects induced by doses of mammographic screening. Phys Med. 2021 Jul;87:90-98. doi: 10.1016/j.ejmp.2021.06.002. Epub 2021 Jun 12. [PubMed:34130221 ]
Al-Zawahreh K, Barral MT, Al-Degs Y, Paradelo R: Comparison of the sorption capacity of basic, acid, direct and reactive dyes by compost in batch conditions. J Environ Manage. 2021 Sep 15;294:113005. doi: 10.1016/j.jenvman.2021.113005. Epub 2021 Jun 12. [PubMed:34130138 ]
Varone A, Nguyen JK, Leng L, Barrile R, Sliz J, Lucchesi C, Wen N, Gravanis A, Hamilton GA, Karalis K, Hinojosa CD: A novel organ-chip system emulates three-dimensional architecture of the human epithelia and the mechanical forces acting on it. Biomaterials. 2021 Aug;275:120957. doi: 10.1016/j.biomaterials.2021.120957. Epub 2021 Jun 6. [PubMed:34130145 ]
Evans AE, Limmer MA, Seyfferth AL: Indicator of redox in soil (IRIS) films as a water management tool for rice farmers. J Environ Manage. 2021 Sep 15;294:112920. doi: 10.1016/j.jenvman.2021.112920. Epub 2021 Jun 12. [PubMed:34130132 ]
Zheng Z, Zhao C, Xiong H, Zhang L, Wang Q, Li Y, Li J: Significance of detecting postmortem serum IgE in frozen corpses for the diagnosis of anaphylaxis in forensic. Leg Med (Tokyo). 2021 Jun 9;53:101930. doi: 10.1016/j.legalmed.2021.101930. [PubMed:34130173 ]
Takeshita V, de Sousa BT, Preisler AC, Carvalho LB, Pereira ADES, Tornisielo VL, Dalazen G, Oliveira HC, Fraceto LF: Foliar absorption and field herbicidal studies of atrazine-loaded polymeric nanoparticles. J Hazard Mater. 2021 Sep 15;418:126350. doi: 10.1016/j.jhazmat.2021.126350. Epub 2021 Jun 7. [PubMed:34130159 ]
Wang, C., et al. (2013). Wang, C., et al, J. Nat. Prod. 76, 85 (2013). J. Nat. Prod..

Showing NP-Card for triptersinine H (NP0043138)

MOL for NP0043138 (triptersinine H)

3D MOL for NP0043138 (triptersinine H)

3D SDF for NP0043138 (triptersinine H)

3D-SDF for NP0043138 (triptersinine H)

PDB for NP0043138 (triptersinine H)

3D PDB for NP0043138 (triptersinine H)

SMILES for NP0043138 (triptersinine H)

INCHI for NP0043138 (triptersinine H)

Structure for NP0043138 (triptersinine H)

3D Structure for NP0043138 (triptersinine H)