NP-MRD: Showing NP-Card for wilfordinine A (NP0029097)

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Record Information

Version

1.0

Created at

2021-06-19 20:48:14 UTC

Updated at

2021-06-29 23:56:15 UTC

NP-MRD ID

NP0029097

Secondary Accession Numbers

None

Natural Product Identification

Common Name

wilfordinine A

Provided By

JEOL Database JEOL Logo

Description

Wilfordinine A is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. wilfordinine A is found in Tripterygium wilfordii. It was first documented in 2021 (PMID: 34369645). Based on a literature review a significant number of articles have been published on wilfordinine A (PMID: 34340252) (PMID: 34337505) (PMID: 34329479) (PMID: 34314179) (PMID: 34364329) (PMID: 34306221).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122483D          

 99103  0  0  0  0            999 V2000
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   -2.3065    2.7065    4.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9413    3.7478    4.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    1.8793    3.7074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007    2.3554    2.4210 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.0653    0.1615    1.2818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3953    0.5871    1.6561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4310   -0.0587    1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7349    0.4255    1.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3183   -0.8919    0.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402   -1.0708    2.1435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8898   -0.8243    3.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0641   -1.2687    4.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1548   -0.9000    5.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9379   -1.8622    3.4587 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5669    0.7480    1.2605 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.6600   -1.5740    0.5491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6236   -2.3591   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366   -2.2657    0.4058 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.2475   -1.2134    6.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 99103  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192122483D          

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 20 21  1  0  0  0  0
 44 43  1  0  0  0  0
 20 22  2  0  0  0  0
  6  5  1  1  0  0  0
  8  9  1  0  0  0  0
 27 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 28 29  1  0  0  0  0
 39 40  1  0  0  0  0
 47 48  1  0  0  0  0
 14 16  2  0  0  0  0
 12 64  1  6  0  0  0
 17 68  1  1  0  0  0
 18 69  1  1  0  0  0
  7 60  1  6  0  0  0
 44 89  1  6  0  0  0
 45 90  1  6  0  0  0
 47 92  1  6  0  0  0
  5 58  1  0  0  0  0
  5 59  1  0  0  0  0
 46 91  1  0  0  0  0
 53 96  1  0  0  0  0
 53 97  1  0  0  0  0
 53 98  1  0  0  0  0
 54 99  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 27 76  1  0  0  0  0
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 39 85  1  1  0  0  0
 37 81  1  1  0  0  0
 32 78  1  0  0  0  0
 34 79  1  0  0  0  0
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 38 82  1  0  0  0  0
 38 83  1  0  0  0  0
 38 84  1  0  0  0  0
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 15 67  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
 50 93  1  0  0  0  0
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 10 63  1  0  0  0  0
 40 86  1  0  0  0  0
 40 87  1  0  0  0  0
 40 88  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029097

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]22O[C@@]3(C([H])([H])[H])C([H])([H])OC(=O)C3=C(C([H])=C([H])N=C3[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(C(=O)O[C@]1([H])[C@@]2(O[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H45NO17/c1-15-16(2)31(44)53-28-25(43)29(51-20(6)41)35(14-47-17(3)38)30(52-21(7)42)26(49-18(4)39)24-27(50-19(5)40)36(35,34(28,9)46)54-33(24,8)13-48-32(45)23-12-37-11-10-22(15)23/h10-12,15-16,24-30,43,46H,13-14H2,1-9H3/t15-,16-,24+,25-,26+,27+,28-,29-,30+,33-,34-,35-,36-/m0/s1

> <INCHI_KEY>
NZJBHDRNBSDTHF-XWOHFTJRSA-N

> <FORMULA>
C36H45NO17

> <MOLECULAR_WEIGHT>
763.746

> <EXACT_MASS>
763.268748993

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
74.25621768002748

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,3R,13S,14S,17S,18R,19R,20S,21S,22R,23R,24R,25S)-19,21,22,24-tetrakis(acetyloxy)-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7(12),8,10-trien-20-yl]methyl acetate

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
-0.813987458999999

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.317146076174385

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.562228267131985

> <JCHEM_PKA_STRONGEST_BASIC>
3.179110538200644

> <JCHEM_POLAR_SURFACE_AREA>
246.67999999999995

> <JCHEM_REFRACTIVITY>
174.043

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,3R,13S,14S,17S,18R,19R,20S,21S,22R,23R,24R,25S)-19,21,22,24-tetrakis(acetyloxy)-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7(12),8,10-trien-20-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99103  0  0  0  0  0  0  0  0999 V2000
   -1.7027    2.1799    6.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065    2.7065    4.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9413    3.7478    4.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    1.8793    3.7074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007    2.3554    2.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385    1.3664    1.2652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0653    0.1615    1.2818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3953    0.5871    1.6561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4310   -0.0587    1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7349    0.4255    1.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3183   -0.8919    0.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402   -1.0708    2.1435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8898   -0.8243    3.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0641   -1.2687    4.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1548   -0.9000    5.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9379   -1.8622    3.4587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336   -1.4177    2.0084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3405   -0.1950    2.4749 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0267   -0.5865    2.6797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002   -0.3114    3.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486   -0.6917    3.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303    0.1673    4.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669    0.7480    1.2605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5617   -0.2005    0.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600   -1.5740    0.5491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6236   -2.3591   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0479   -2.5530   -0.9820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000   -1.6318   -1.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718   -0.6270   -1.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9462   -2.0024   -3.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0464   -3.8430   -4.6604 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917   -2.9329   -5.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297   -1.5626   -5.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202   -1.0584   -4.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304    0.4548   -3.8640 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9601    1.2616   -4.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6836    0.9834   -3.6963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0171    1.4040   -4.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744    2.1338   -2.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    3.3121   -2.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.6463   -1.4597 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780    2.5874   -0.3662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1416    3.1765   -0.4411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2528    4.3239    0.3980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316    2.1209   -0.1126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5353    2.7553   -0.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0947    2.9142   -1.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4552    3.5260   -1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659    2.6070   -2.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.8180    0.9682 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8294    2.7877    2.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    1.1463    0.8101 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2475   -1.2134    6.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7182   -3.2346    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157   -4.1305   -2.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37 38  1  0
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 19 20  1  0
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  6  5  1  1
  8  9  1  0
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 47 48  1  0
 14 16  2  0
 12 64  1  6
 17 68  1  1
 18 69  1  1
  7 60  1  6
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 47 92  1  6
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 46 91  1  0
 53 96  1  0
 53 97  1  0
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 54 99  1  0
 26 73  1  0
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 26 75  1  0
 27 76  1  0
 27 77  1  0
 39 85  1  1
 37 81  1  1
 32 78  1  0
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 35 80  1  0
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 38 84  1  0
 15 65  1  0
 15 66  1  0
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  1 55  1  0
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 50 94  1  0
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 21 70  1  0
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 10 62  1  0
 10 63  1  0
 40 86  1  0
 40 87  1  0
 40 88  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.703   2.180   6.013  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.307   2.707   4.748  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.941   3.748   4.663  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.010   1.879   3.707  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.401   2.355   2.421  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.038   1.366   1.265  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.065   0.162   1.282  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.395   0.587   1.656  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.431  -0.059   1.047  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.735   0.426   1.602  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.318  -0.892   0.160  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.640  -1.071   2.143  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.890  -0.824   3.551  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.064  -1.269   4.072  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.155  -0.900   5.521  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.938  -1.862   3.459  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.134  -1.418   2.008  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.341  -0.195   2.475  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.027  -0.587   2.680  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.600  -0.311   3.881  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.049  -0.692   3.851  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.030   0.167   4.852  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.567   0.748   1.260  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.562  -0.201   0.099  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.660  -1.574   0.549  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.624  -2.359  -0.363  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.737  -2.266   0.406  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.048  -2.553  -0.982  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.800  -1.632  -1.636  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.272  -0.627  -1.135  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.946  -2.002  -3.070  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.926  -3.358  -3.402  0.00  0.00           C+0
HETATM   33  N   UNK     0       2.046  -3.843  -4.660  0.00  0.00           N+0
HETATM   34  C   UNK     0       2.192  -2.933  -5.640  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.230  -1.563  -5.421  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.120  -1.058  -4.112  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.130   0.455  -3.864  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.960   1.262  -4.880  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.684   0.983  -3.696  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.017   1.404  -4.988  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.674   2.134  -2.704  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.840   3.312  -2.979  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.434   1.646  -1.460  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.278   2.587  -0.366  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.142   3.176  -0.441  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.253   4.324   0.398  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.232   2.121  -0.113  0.00  0.00           C+0
HETATM   48  O   UNK     0      -3.535   2.755  -0.142  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.095   2.914  -1.375  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.455   3.526  -1.248  0.00  0.00           C+0
HETATM   51  O   UNK     0      -3.566   2.607  -2.433  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.554   1.818   0.968  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.829   2.788   2.125  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.825   1.146   0.810  0.00  0.00           O+0
HETATM   55  H   UNK     0      -1.840   1.097   6.077  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.639   2.428   6.042  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.208   2.634   6.871  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.478   2.560   2.437  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.934   3.326   2.285  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.121  -0.173   0.244  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.756   0.282   2.686  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.874   1.480   1.353  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.553  -0.153   1.162  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.226  -1.945   1.837  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.248  -1.213   6.044  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.005  -1.419   5.974  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.303   0.178   5.617  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.897  -2.303   2.609  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.722   0.198   3.408  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.146  -1.763   3.659  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.502  -0.468   4.821  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.567  -0.113   3.083  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.633  -3.422  -0.097  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.656  -2.014  -0.336  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.335  -2.263  -1.416  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.562  -1.695   0.831  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.718  -3.235   0.918  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.816  -4.130  -2.645  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.277  -3.341  -6.644  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.337  -0.912  -6.283  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.681   0.620  -2.933  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.983   0.873  -4.937  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.542   1.238  -5.890  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.024   2.312  -4.575  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.050   0.199  -3.259  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.033   0.585  -5.714  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.056   1.688  -4.781  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.460   2.273  -5.453  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.036   3.375  -0.475  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.321   3.545  -1.457  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.090   4.769   0.170  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.200   1.367  -0.912  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.120   2.842  -0.716  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.385   4.482  -0.723  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.864   3.709  -2.246  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.983   2.255   3.067  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.057   3.533   2.289  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.761   3.338   1.942  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.774   0.602  -0.010  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4    6   58   59                                             
CONECT    6    7   47   23    5                                             
CONECT    7   12    8    6   60                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   61   62   63                                             
CONECT   11    9                                                            
CONECT   12   17    7   13   64                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   65   66   67                                             
CONECT   16   14                                                            
CONECT   17   12   18   25   68                                             
CONECT   18   17   23   19   69                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   70   71   72                                             
CONECT   22   20                                                            
CONECT   23   18   24   52    6                                             
CONECT   24   23   25                                                       
CONECT   25   17   26   24   27                                             
CONECT   26   25   73   74   75                                             
CONECT   27   25   28   76   77                                             
CONECT   28   27   29                                                       
CONECT   29   31   30   28                                                  
CONECT   30   29                                                            
CONECT   31   36   32   29                                                  
CONECT   32   31   33   78                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   79                                                  
CONECT   35   34   36   80                                                  
CONECT   36   37   31   35                                                  
CONECT   37   39   36   38   81                                             
CONECT   38   37   82   83   84                                             
CONECT   39   41   37   40   85                                             
CONECT   40   39   86   87   88                                             
CONECT   41   43   39   42                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   52   45   43   89                                             
CONECT   45   46   44   47   90                                             
CONECT   46   45   91                                                       
CONECT   47    6   45   48   92                                             
CONECT   48   49   47                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49   93   94   95                                             
CONECT   51   49                                                            
CONECT   52   53   23   54   44                                             
CONECT   53   52   96   97   98                                             
CONECT   54   52   99                                                       
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    5                                                            
CONECT   59    5                                                            
CONECT   60    7                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   10                                                            
CONECT   64   12                                                            
CONECT   65   15                                                            
CONECT   66   15                                                            
CONECT   67   15                                                            
CONECT   68   17                                                            
CONECT   69   18                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   21                                                            
CONECT   73   26                                                            
CONECT   74   26                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   32                                                            
CONECT   79   34                                                            
CONECT   80   35                                                            
CONECT   81   37                                                            
CONECT   82   38                                                            
CONECT   83   38                                                            
CONECT   84   38                                                            
CONECT   85   39                                                            
CONECT   86   40                                                            
CONECT   87   40                                                            
CONECT   88   40                                                            
CONECT   89   44                                                            
CONECT   90   45                                                            
CONECT   91   46                                                            
CONECT   92   47                                                            
CONECT   93   50                                                            
CONECT   94   50                                                            
CONECT   95   50                                                            
CONECT   96   53                                                            
CONECT   97   53                                                            
CONECT   98   53                                                            
CONECT   99   54                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  206    0
END

RDKit          3D

99103  0  0  0  0  0  0  0  0999 V2000
   -1.7027    2.1799    6.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065    2.7065    4.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9413    3.7478    4.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    1.8793    3.7074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007    2.3554    2.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385    1.3664    1.2652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0653    0.1615    1.2818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3953    0.5871    1.6561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4310   -0.0587    1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7349    0.4255    1.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3183   -0.8919    0.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402   -1.0708    2.1435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8898   -0.8243    3.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0641   -1.2687    4.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1548   -0.9000    5.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9379   -1.8622    3.4587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336   -1.4177    2.0084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3405   -0.1950    2.4749 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0267   -0.5865    2.6797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002   -0.3114    3.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486   -0.6917    3.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303    0.1673    4.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669    0.7480    1.2605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5617   -0.2005    0.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600   -1.5740    0.5491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6236   -2.3591   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366   -2.2657    0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -2.5530   -0.9820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000   -1.6318   -1.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718   -0.6270   -1.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9462   -2.0024   -3.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263   -3.3577   -3.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464   -3.8430   -4.6604 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917   -2.9329   -5.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297   -1.5626   -5.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202   -1.0584   -4.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304    0.4548   -3.8640 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9601    1.2616   -4.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6836    0.9834   -3.6963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0171    1.4040   -4.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744    2.1338   -2.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    3.3121   -2.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.6463   -1.4597 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780    2.5874   -0.3662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1416    3.1765   -0.4411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2528    4.3239    0.3980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316    2.1209   -0.1126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5353    2.7553   -0.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0947    2.9142   -1.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4552    3.5260   -1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659    2.6070   -2.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.8180    0.9682 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8294    2.7877    2.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    1.1463    0.8101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8397    1.0974    6.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392    2.4279    6.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2076    2.6335    6.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4777    2.5597    2.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344    3.3263    2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1213   -0.1727    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7558    0.2822    2.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8742    1.4801    1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5525   -0.1525    1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2263   -1.9447    1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475   -1.2134    6.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0046   -1.4187    5.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3025    0.1780    5.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967   -2.3034    2.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217    0.1980    3.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464   -1.7630    3.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5023   -0.4683    4.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673   -0.1133    3.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330   -3.4216   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557   -2.0142   -0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351   -2.2628   -1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616   -1.6950    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182   -3.2346    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157   -4.1305   -2.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774   -3.3406   -6.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370   -0.9122   -6.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6807    0.6199   -2.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835    0.8731   -4.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    1.2380   -5.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241    2.3119   -4.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495    0.1986   -3.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334    0.5854   -5.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0555    1.6876   -4.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596    2.2730   -5.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0357    3.3746   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207    3.5450   -1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900    4.7687    0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997    1.3675   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1201    2.8419   -0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3849    4.4819   -0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8645    3.7087   -2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829    2.2552    3.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572    3.5330    2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611    3.3385    1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738    0.6024   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
 43 41  1  0
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 40 88  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₅NO₁₇

Average Mass

763.7460 Da

Monoisotopic Mass

763.26875 Da

IUPAC Name

[(1S,3R,13S,14S,17S,18R,19R,20S,21S,22R,23R,24R,25S)-19,21,22,24-tetrakis(acetyloxy)-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7(12),8,10-trien-20-yl]methyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]22O[C@@]3(C([H])([H])[H])C([H])([H])OC(=O)C3=C(C([H])=C([H])N=C3[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(C(=O)O[C@]1([H])[C@@]2(O[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C36H45NO17/c1-15-16(2)31(44)53-28-25(43)29(51-20(6)41)35(14-47-17(3)38)30(52-21(7)42)26(49-18(4)39)24-27(50-19(5)40)36(35,34(28,9)46)54-33(24,8)13-48-32(45)23-12-37-11-10-22(15)23/h10-12,15-16,24-30,43,46H,13-14H2,1-9H3/t15-,16-,24+,25-,26+,27+,28-,29-,30+,33-,34-,35-,36-/m0/s1

InChI Key

NZJBHDRNBSDTHF-XWOHFTJRSA-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
Tripterygium wilfordii	JEOL database	Duan, H., et al, J. Nat. Prod. 63, 357 (2000)

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	1.63	ALOGPS
logP	-0.81	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.56	ChemAxon
pKa (Strongest Basic)	3.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	246.68 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	174.04 m³·mol⁻¹	ChemAxon
Polarizability	74.26 Å³	ChemAxon
Number of Rings	5	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

C00046976

Chemspider ID

58827407

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

132383

Good Scents ID

Not Available

References

General References

Liu W, Xue F, Poon MC, Chen L, Jin Z, Zhang L, Yang R: Current status of haemophilia inhibitor management in mainland China: a haemophilia treatment centres survey on treatment preferences and real-world clinical practices. Br J Haematol. 2021 Aug 2. doi: 10.1111/bjh.17677. [PubMed:34340252 ]
Moller T, Engedal MS, Plum LM, Aasvang EK: Reduced Need for Urinary Bladder Catheterization in the Postanesthesia Care Unit After Implementation of an Evidence-based Protocol: A Prospective Cohort Comparison Study. Eur Urol Open Sci. 2021 Feb 16;26:27-34. doi: 10.1016/j.euros.2021.01.013. eCollection 2021 Apr. [PubMed:34337505 ]
Bartsch U, Corbin LJ, Hellmich C, Taylor M, Easey KE, Durant C, Marston HM, Timpson NJ, Jones MW: Schizophrenia-associated variation at ZNF804A correlates with altered experience-dependent dynamics of sleep slow waves and spindles in healthy young adults. Sleep. 2021 Jul 30. pii: 6331689. doi: 10.1093/sleep/zsab191. [PubMed:34329479 ]
Esposito VJ, Liu T, Wang G, Caracciolo A, Vansco MF, Marchetti B, Karsili TNV, Lester MI: Photodissociation Dynamics of CH2OO on Multiple Potential Energy Surfaces: Experiment and Theory. J Phys Chem A. 2021 Aug 5;125(30):6571-6579. doi: 10.1021/acs.jpca.1c03643. Epub 2021 Jul 27. [PubMed:34314179 ]
Ji K, Alharbi KN, Solana-Madruga E, Moyo GT, Ritter C, Attfield JP: Double double to double perovskite transformations in ternary manganese oxides. Angew Chem Int Ed Engl. 2021 Aug 9. doi: 10.1002/anie.202108586. [PubMed:34369645 ]
Patanen M, Abid AR, Pratt ST, Kivimaki A, Trofimov AB, Skitnevskaya AD, Grigoricheva EK, Gromov EV, Powis I, Holland DMP: Valence shell photoelectron angular distributions and vibrationally resolved spectra of imidazole: A combined experimental-theoretical study. J Chem Phys. 2021 Aug 7;155(5):054304. doi: 10.1063/5.0058983. [PubMed:34364329 ]
Branstetter SA, Krebs N, Muscat JE: Household Smoking Restrictions, Time to First Cigarette and Tobacco Dependence. J Smok Cessat. 2021 Apr 15;2021:5517773. doi: 10.1155/2021/5517773. eCollection 2021. [PubMed:34306221 ]
Yang Q, Wang W, Lin Y, Lin Y, Tang Z, Wang J, Tao J, Tang W, Liu W: Correction: Characterization of a carboxyl methyltransferase in Fusarium graminearum provides insights into the biosynthesis of fusarin A. Org Biomol Chem. 2021 Aug 5;19(30):6718. doi: 10.1039/d1ob90103f. [PubMed:34296733 ]
Weber TR, da Silva RL, Cossul S, Alves MSL, Lee SVS, Marques JLB: The use of echocardiography in type 1 diabetes. Rev Port Cardiol. 2021 Jul 19. pii: S0870-2551(21)00249-3. doi: 10.1016/j.repc.2020.11.012. [PubMed:34294474 ]
Liu W, Hou C, Hou M, Xu QQ, Wang H, Gu PP, Sun L, Lv HT, Ding YY: Ultrasonography to detect cardiovascular damage in children with essential hypertension. Cardiovasc Ultrasound. 2021 Jul 21;19(1):26. doi: 10.1186/s12947-021-00257-y. [PubMed:34289865 ]
Duan, H., et al. (2000). Duan, H., et al, J. Nat. Prod. 63, 357 (2000). J. Nat. Prod..

Showing NP-Card for wilfordinine A (NP0029097)

MOL for NP0029097 (wilfordinine A)

3D MOL for NP0029097 (wilfordinine A)

3D SDF for NP0029097 (wilfordinine A)

3D-SDF for NP0029097 (wilfordinine A)

PDB for NP0029097 (wilfordinine A)

3D PDB for NP0029097 (wilfordinine A)

SMILES for NP0029097 (wilfordinine A)

INCHI for NP0029097 (wilfordinine A)

Structure for NP0029097 (wilfordinine A)

3D Structure for NP0029097 (wilfordinine A)