NP-MRD: Showing NP-Card for Silviatine B (NP0332403)

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Record Information

Version

2.0

Created at

2024-01-23 00:09:18 UTC

Updated at

2024-09-03 04:19:04 UTC

NP-MRD ID

NP0332403

Natural Product DOI

https://doi.org/10.57994/1622

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Silviatine B

Description

Silviatine B belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene). It was first documented in 2024 (PMID: 39312764). Based on a literature review a significant number of articles have been published on Silviatine B (PMID: 39312732) (PMID: 39312722) (PMID: 39312639) (PMID: 39312625).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01232400092D          

 95 99  0  0  1  0            999 V2000
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M  END


  Mrv2104 01232400092D          

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    2.9531    3.0665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0890    3.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051    2.9863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217    2.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    0.3355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109   -0.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066   -1.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084   -1.2966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275   -2.1769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637   -2.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612   -0.9956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713    1.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7107    1.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313    2.0510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932    1.0440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343    0.7301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868    2.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046    2.5867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167    3.1780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0929    2.5288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949   -0.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260   -0.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455   -1.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0686   -1.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323   -2.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728   -2.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496   -2.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901   -3.4186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860   -1.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0372   -1.9375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3364   -3.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2554   -2.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3107   -1.3357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0785   -2.2142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -2.9820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281   -0.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528    0.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  6  0  0  0
  5  3  1  0  0  0  0
  5  6  1  6  0  0  0
  7  5  1  0  0  0  0
  7  8  1  1  0  0  0
  9  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  0  0  0  0
 16 17  1  1  0  0  0
 18 16  1  0  0  0  0
  9 18  1  0  0  0  0
 18  2  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 25 31  1  0  0  0  0
 23 32  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 22 36  2  0  0  0  0
 19 37  1  0  0  0  0
 16 38  1  6  0  0  0
 38 39  1  0  0  0  0
 14 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 45 46  1  0  0  0  0
 42 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 45 49  1  0  0  0  0
 49 50  2  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 47 55  1  0  0  0  0
 41 56  2  0  0  0  0
 12 57  1  0  0  0  0
 10 58  1  6  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 58 61  1  0  0  0  0
  9 62  1  1  0  0  0
  7 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 65 68  1  0  0  0  0
 64 69  2  0  0  0  0
  5 70  1  0  0  0  0
 62 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
 71 74  1  0  0  0  0
 70 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
 75 78  1  0  0  0  0
  3 79  1  1  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  2  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 85 87  2  0  0  0  0
 81 87  1  0  0  0  0
 87 88  1  0  0  0  0
 84 89  2  0  0  0  0
 83 90  1  0  0  0  0
 90 91  1  0  0  0  0
 90 92  1  0  0  0  0
 90 93  1  0  0  0  0
 82 94  1  0  0  0  0
 80 95  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332403

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])(OC(=O)C2=C([H])N(C(=O)C([H])=C2[H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]23OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])([C@@]2([H])OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C2=C([H])N(C(=O)C([H])=C2[H])C([H])([H])[H])C(=O)[C@]13C([H])([H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H44N2O13/c1-9-18(2)31(44)47-17-35-28(42)23(49-32(45)21-10-12-24(40)37(7)15-21)14-19(3)36(35)30(48-20(4)39)26(34(5,6)51-36)27(29(35)43)50-33(46)22-11-13-25(41)38(8)16-22/h10-13,15-16,18-19,23,26-28,30,42H,9,14,17H2,1-8H3/t18-,19-,23?,26-,27+,28+,30-,35+,36-/m1/s1

> <INCHI_KEY>
HPZNCFSLZGFDST-SWBINLJCSA-N

> <FORMULA>
C36H44N2O13

> <MOLECULAR_WEIGHT>
712.749

> <EXACT_MASS>
712.284339485

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
71.94653016052126

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5R,6R,8S,9S,12R)-12-(acetyloxy)-5-hydroxy-2,10,10-trimethyl-8-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyloxy)-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-7-oxo-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-4-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

> <JCHEM_LOGP>
1.779762626999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.383797979563404

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.387847763382458

> <JCHEM_PKA_STRONGEST_BASIC>
-3.042680502848267

> <JCHEM_POLAR_SURFACE_AREA>
192.35

> <JCHEM_REFRACTIVITY>
177.26740000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5R,6R,8S,9S,12R)-12-(acetyloxy)-5-hydroxy-2,10,10-trimethyl-8-(1-methyl-6-oxopyridine-3-carbonyloxy)-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-7-oxo-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-4-yl 1-methyl-6-oxopyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-JAN-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JAN-24         0                                  
HETATM    1  O   UNK     0       4.425  -1.474   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.034  -0.122   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.439  -0.048   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0       1.018  -1.530   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0       0.681   1.382   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0      -0.763   0.845   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0       1.911   2.014   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0       0.556   2.745   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0       3.041   2.757   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.055   3.984   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       2.594   4.470   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       5.606   3.842   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       6.967   4.563   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0       6.248   2.433   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       7.210   1.231   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0       5.363   1.166   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       5.000  -0.331   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       3.812   1.302   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.012  -0.635   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       4.862   0.649   0.000  0.00  0.00           H+0
HETATM   21  O   UNK     0       3.627  -2.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.169  -4.386   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.592  -5.949   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       2.395  -4.980   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0       4.774  -7.036   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0       6.309  -7.155   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0       4.645  -8.593   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0       3.111  -8.467   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.519 -10.128   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       6.180  -8.719   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.821  -5.907   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0       2.218  -6.818   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0       1.395  -5.516   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.916  -7.640   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.041  -8.119   0.000  0.00  0.00           H+0
HETATM   36  O   UNK     0       5.796  -4.615   0.000  0.00  0.00           O+0
HETATM   37  H   UNK     0       5.426  -1.245   0.000  0.00  0.00           H+0
HETATM   38  O   UNK     0       6.873   0.550   0.000  0.00  0.00           O+0
HETATM   39  H   UNK     0       7.417  -0.891   0.000  0.00  0.00           H+0
HETATM   40  O   UNK     0       7.784   3.063   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.157   3.955   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.623   3.188   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.772   4.213   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0      11.459   5.721   0.000  0.00  0.00           H+0
HETATM   45  C   UNK     0      13.235   3.730   0.000  0.00  0.00           C+0
HETATM   46  H   UNK     0      14.384   4.756   0.000  0.00  0.00           H+0
HETATM   47  C   UNK     0      10.936   1.680   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      12.399   1.198   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      13.548   2.223   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      15.010   1.740   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      12.712  -0.310   0.000  0.00  0.00           C+0
HETATM   52  H   UNK     0      11.204  -0.623   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      13.025  -1.818   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      14.220   0.003   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       9.787   0.655   0.000  0.00  0.00           H+0
HETATM   56  O   UNK     0       8.936   5.612   0.000  0.00  0.00           O+0
HETATM   57  H   UNK     0       5.839   5.364   0.000  0.00  0.00           H+0
HETATM   58  C   UNK     0       3.974   5.649   0.000  0.00  0.00           C+0
HETATM   59  H   UNK     0       5.512   5.724   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.899   7.187   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.436   5.574   0.000  0.00  0.00           H+0
HETATM   62  O   UNK     0       1.721   3.793   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       2.512   0.626   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       2.260  -1.166   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       2.439  -2.810   0.000  0.00  0.00           C+0
HETATM   66  H   UNK     0       0.949  -2.420   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.545  -4.064   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.292  -4.092   0.000  0.00  0.00           H+0
HETATM   69  O   UNK     0       0.861  -1.858   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       0.320   2.957   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -1.327   2.814   0.000  0.00  0.00           C+0
HETATM   72  H   UNK     0      -2.485   3.829   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.601   1.949   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.811   1.363   0.000  0.00  0.00           H+0
HETATM   75  C   UNK     0      -0.535   4.393   0.000  0.00  0.00           C+0
HETATM   76  H   UNK     0       0.942   4.829   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.591   5.932   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.040   4.720   0.000  0.00  0.00           H+0
HETATM   79  O   UNK     0      -0.177  -0.699   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      -1.915  -0.803   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -2.325  -2.441   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -3.861  -2.544   0.000  0.00  0.00           C+0
HETATM   83  N   UNK     0      -4.540  -3.927   0.000  0.00  0.00           N+0
HETATM   84  C   UNK     0      -3.682  -5.206   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      -2.146  -5.102   0.000  0.00  0.00           C+0
HETATM   86  H   UNK     0      -1.288  -6.381   0.000  0.00  0.00           H+0
HETATM   87  C   UNK     0      -1.467  -3.720   0.000  0.00  0.00           C+0
HETATM   88  H   UNK     0       0.069  -3.617   0.000  0.00  0.00           H+0
HETATM   89  O   UNK     0      -4.361  -6.588   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      -6.077  -4.030   0.000  0.00  0.00           C+0
HETATM   91  H   UNK     0      -6.180  -2.493   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.613  -4.133   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.973  -5.566   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.719  -1.265   0.000  0.00  0.00           H+0
HETATM   95  O   UNK     0      -3.272   0.148   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4    5   79                                             
CONECT    4    3                                                            
CONECT    5    3    6    7   70                                             
CONECT    6    5                                                            
CONECT    7    5    8    9   63                                             
CONECT    8    7                                                            
CONECT    9    7   10   18   62                                             
CONECT   10    9   11   12   58                                             
CONECT   11   10                                                            
CONECT   12   10   13   14   57                                             
CONECT   13   12                                                            
CONECT   14   12   15   16   40                                             
CONECT   15   14                                                            
CONECT   16   14   17   18   38                                             
CONECT   17   16                                                            
CONECT   18   16    9    2   19                                             
CONECT   19   18   20   21   37                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   36                                                  
CONECT   23   22   24   25   32                                             
CONECT   24   23                                                            
CONECT   25   23   26   27   31                                             
CONECT   26   25                                                            
CONECT   27   25   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31   25                                                            
CONECT   32   23   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36   22                                                            
CONECT   37   19                                                            
CONECT   38   16   39                                                       
CONECT   39   38                                                            
CONECT   40   14   41                                                       
CONECT   41   40   42   56                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   49                                                  
CONECT   46   45                                                            
CONECT   47   42   48   55                                                  
CONECT   48   47   49   51                                                  
CONECT   49   48   45   50                                                  
CONECT   50   49                                                            
CONECT   51   48   52   53   54                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   51                                                            
CONECT   55   47                                                            
CONECT   56   41                                                            
CONECT   57   12                                                            
CONECT   58   10   59   60   61                                             
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   58                                                            
CONECT   62    9   70                                                       
CONECT   63    7   64                                                       
CONECT   64   63   65   69                                                  
CONECT   65   64   66   67   68                                             
CONECT   66   65                                                            
CONECT   67   65                                                            
CONECT   68   65                                                            
CONECT   69   64                                                            
CONECT   70    5   62   71   75                                             
CONECT   71   70   72   73   74                                             
CONECT   72   71                                                            
CONECT   73   71                                                            
CONECT   74   71                                                            
CONECT   75   70   76   77   78                                             
CONECT   76   75                                                            
CONECT   77   75                                                            
CONECT   78   75                                                            
CONECT   79    3   80                                                       
CONECT   80   79   81   95                                                  
CONECT   81   80   82   87                                                  
CONECT   82   81   83   94                                                  
CONECT   83   82   84   90                                                  
CONECT   84   83   85   89                                                  
CONECT   85   84   86   87                                                  
CONECT   86   85                                                            
CONECT   87   85   81   88                                                  
CONECT   88   87                                                            
CONECT   89   84                                                            
CONECT   90   83   91   92   93                                             
CONECT   91   90                                                            
CONECT   92   90                                                            
CONECT   93   90                                                            
CONECT   94   82                                                            
CONECT   95   80                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  198    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₄N₂O₁₃

Average Mass

712.7490 Da

Monoisotopic Mass

712.28434 Da

IUPAC Name

(1S,2R,5R,6R,8S,9S,12R)-12-(acetyloxy)-5-hydroxy-2,10,10-trimethyl-8-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyloxy)-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-7-oxo-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-4-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

Traditional Name

(1S,2R,5R,6R,8S,9S,12R)-12-(acetyloxy)-5-hydroxy-2,10,10-trimethyl-8-(1-methyl-6-oxopyridine-3-carbonyloxy)-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-7-oxo-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-4-yl 1-methyl-6-oxopyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])(OC(=O)C2=C([H])N(C(=O)C([H])=C2[H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]23OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])([C@@]2([H])OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C2=C([H])N(C(=O)C([H])=C2[H])C([H])([H])[H])C(=O)[C@]13C([H])([H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C36H44N2O13/c1-9-18(2)31(44)47-17-35-28(42)23(49-32(45)21-10-12-24(40)37(7)15-21)14-19(3)36(35)30(48-20(4)39)26(34(5,6)51-36)27(29(35)43)50-33(46)22-11-13-25(41)38(8)16-22/h10-13,15-16,18-19,23,26-28,30,42H,9,14,17H2,1-8H3/t18-,19-,23?,26-,27+,28+,30-,35+,36-/m1/s1

InChI Key

HPZNCFSLZGFDST-SWBINLJCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-23	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-23	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-23	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-23	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Agarofurans

Alternative Parents

Substituents

Elemane sesquiterpenoid
Agarofuran
Tetracarboxylic acid or derivatives
Pyridine carboxylic acid or derivatives
Pyridine carboxylic acid
Dihydropyridinecarboxylic acid derivative
Methylpyridine
Hydroxypyridine
Alpha-acyloxy ketone
Oxepane
Fatty acid ester
Dihydropyridine
Fatty acyl
Pyridine
N-acyl-amine
Monosaccharide
Hydropyridine
Beta-hydroxy ketone
Heteroaromatic compound
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary carboxylic acid amide
Cyclic alcohol
Secondary alcohol
Lactam
Ketone
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
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	1.78	ChemAxon
pKa (Strongest Acidic)	13.39	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	192.35 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	177.27 m³·mol⁻¹	ChemAxon
Polarizability	71.95 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

Not Available

Chemspider ID

Not Available

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

Not Available

Good Scents ID

Not Available

References

General References

Wang J, Li Y, Sun D, Li J, Li L, Zhang X, Liu X, Feng Z, Xue H, Cui Y, Wang Y, Liu D, Wang H: Implementing Optogenetic-Controlled Bacterial Systems in Drosophila melanogaster for Alleviation of Heavy Metal Poisoning. ACS Synth Biol. 2024 Sep 23. doi: 10.1021/acssynbio.4c00409. [PubMed:39312764 ]
Lee HJ, Hah YS, Cheon SY, Won SJ, Yim CD, Ryu S, Lee SJ, Seo JH, Park JJ: Decreased sirtuin 4 levels promote cellular proliferation and invasion in papillary thyroid carcinoma. Eur Thyroid J. 2024 Sep 16;13(5):e240079. doi: 10.1530/ETJ-24-0079. Print 2024 Oct 1. [PubMed:39312732 ]
Rijmers J, Sparidans RW, Acda M, Loos NHC, Epeslidou E, Bui V, Lebre MC, Tibben M, Beijnen JH, Schinkel AH: Brain Exposure to the Macrocyclic ALK Inhibitor Zotizalkib is Restricted by ABCB1, and Its Plasma Disposition is Affected by Mouse Carboxylesterase 1c. Mol Pharm. 2024 Sep 23. doi: 10.1021/acs.molpharmaceut.4c00542. [PubMed:39312722 ]
Zhang Z, Wu P, Liu J, Li Q, Hu L, Wu Y, Kong Q, Yuan X, Li X, Cai Y, Yuan L, Feng W: Conjugated Porous Organic Polymers Featuring Both Soft-Hard Combined Coordination Sites and Photoelectrochemical Properties for Palladium Capture and Subsequent Photocatalysis. Inorg Chem. 2024 Sep 23. doi: 10.1021/acs.inorgchem.4c02440. [PubMed:39312639 ]
Huang PH, Chien WP, Lin YC, Chung MH, Lin PC, Lin YK, Chuang YH: Effects of Tactile Massage in Improving Older Residents' Psychological Health in Long-Term Care Facilities: A Randomised Controlled Trial. Int J Older People Nurs. 2024 Sep;19(5):e12652. doi: 10.1111/opn.12652. [PubMed:39312625 ]

Showing NP-Card for Silviatine B (NP0332403)

MOL for NP0332403 (Silviatine B)

3D MOL for NP0332403 (Silviatine B)

3D SDF for NP0332403 (Silviatine B)

3D-SDF for NP0332403 (Silviatine B)

PDB for NP0332403 (Silviatine B)

3D PDB for NP0332403 (Silviatine B)

SMILES for NP0332403 (Silviatine B)

INCHI for NP0332403 (Silviatine B)

Structure for NP0332403 (Silviatine B)

3D Structure for NP0332403 (Silviatine B)