NP-MRD: Showing NP-Card for Silviatine C (NP0332409)

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Record Information

Version

2.0

Created at

2024-01-23 00:19:29 UTC

Updated at

2024-09-03 04:19:05 UTC

NP-MRD ID

NP0332409

Natural Product DOI

https://doi.org/10.57994/1628

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Silviatine C

Description

Silviatine C belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. Based on a literature review very few articles have been published on Silviatine C.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01232400192D          

100104  0  0  1  0            999 V2000
    4.2993   -3.0513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894   -2.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611   -2.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1883   -0.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545    0.1015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3968   -0.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767   -1.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6962    0.0761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1455    0.7759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8402    1.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5744    1.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682    1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8955    2.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2360    2.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9475    1.5688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.7656    1.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057    1.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542    1.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2578    2.2163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235    2.4893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494    1.3549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
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  8  5  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
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M  END


  Mrv2104 01232400192D          

100104  0  0  1  0            999 V2000
    4.2993   -3.0513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1059   -3.1260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8715   -0.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869   -0.0558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490    0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4561    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739   -0.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7923   -1.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442   -2.0842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -2.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794   -0.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0152   -1.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226    0.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.8664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2242    0.1680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169    0.2560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495    1.7781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394    2.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    2.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126    3.2311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    2.8958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4872    1.9301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695    2.3376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031   -0.5854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5681   -0.4011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475   -0.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7469   -1.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9375   -1.8306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6924   -2.4939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5281   -1.9357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2298   -0.9465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884   -1.1605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9020   -0.5457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112   -3.7095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4541   -4.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9287   -3.6161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180   -4.7776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794   -4.8884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4563   -3.2078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4357   -4.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808   -4.8677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862   -4.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1031   -5.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838   -5.3992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0582   -6.1258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069   -5.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  5  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
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 19 20  1  0  0  0  0
 16 21  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 11 26  2  0  0  0  0
  9 27  1  1  0  0  0
  9 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 37 32  1  0  0  0  0
 37 38  1  0  0  0  0
  6 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 42 49  1  0  0  0  0
 49 50  1  0  0  0  0
 46 51  2  0  0  0  0
 45 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 41 56  2  0  0  0  0
 37 57  1  6  0  0  0
 37 58  1  0  0  0  0
 30 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62 65  1  0  0  0  0
 61 66  2  0  0  0  0
 32 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 67 70  1  0  0  0  0
 29 71  1  1  0  0  0
 29 72  1  6  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 72 75  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
  8 78  1  1  0  0  0
  8 79  1  6  0  0  0
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 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 81 83  1  0  0  0  0
 81 84  1  0  0  0  0
 80 85  2  0  0  0  0
  4 86  1  0  0  0  0
  4 87  1  0  0  0  0
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 88 89  1  1  0  0  0
 89 90  1  0  0  0  0
 89 91  1  0  0  0  0
 89 92  1  0  0  0  0
 88 93  1  6  0  0  0
 88 94  1  0  0  0  0
 94 95  1  0  0  0  0
 94 96  1  0  0  0  0
 94 97  1  0  0  0  0
 97 98  1  0  0  0  0
 97 99  1  0  0  0  0
 97100  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332409

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(=C([H])N(C1=O)C([H])([H])[H])C(=O)OC1([H])C(=O)[C@]2(C([H])([H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C3=C([H])N(C(=O)C([H])=C3[H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C22OC(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C2([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H46N2O14/c1-10-19(2)33(46)49-18-37-30(45)29(53-35(48)24-12-14-27(44)40(9)17-24)28-32(51-22(5)42)38(37,54-36(28,6)7)20(3)15-25(31(37)50-21(4)41)52-34(47)23-11-13-26(43)39(8)16-23/h11-14,16-17,19-20,25,28-29,31-32H,10,15,18H2,1-9H3/t19-,20-,25+,28-,29?,31+,32?,37-,38?/m1/s1

> <INCHI_KEY>
ATASRQYZQYFECN-QRKLMBQASA-N

> <FORMULA>
C38H46N2O14

> <MOLECULAR_WEIGHT>
754.786

> <EXACT_MASS>
754.294904169

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
76.90908035004679

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S,5R,6R,9S)-5,12-bis(acetyloxy)-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>
2.2208880373333324

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.199435600901904

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0426341320986063

> <JCHEM_POLAR_SURFACE_AREA>
198.42

> <JCHEM_REFRACTIVITY>
186.4189000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,5R,6R,9S)-5,12-bis(acetyloxy)-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       8.025  -5.696   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.514  -5.373   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.901  -3.770   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.952  -1.791   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.328   0.189   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.474  -1.213   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.063  -2.956   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.900   0.142   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.738   1.448   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.035   2.467   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.406   3.343   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.887   2.625   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.872   3.809   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      12.338   5.254   0.000  0.00  0.00           H+0
HETATM   15  N   UNK     0      14.390   3.549   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      14.923   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.939   0.920   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0      14.472  -0.525   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0      12.421   1.180   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      11.436  -0.004   0.000  0.00  0.00           H+0
HETATM   21  O   UNK     0      16.441   1.844   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      15.374   4.733   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0      16.558   3.749   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      16.358   5.917   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0      14.190   5.717   0.000  0.00  0.00           H+0
HETATM   26  O   UNK     0      10.115   4.984   0.000  0.00  0.00           O+0
HETATM   27  H   UNK     0       8.878   0.412   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0       7.042   2.834   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.502   2.928   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.568   1.660   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.296   2.745   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.877   1.956   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.035   3.333   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0       2.348   4.137   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.231   4.647   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.279   2.529   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0       2.186   0.375   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.873  -1.086   0.000  0.00  0.00           C+0
HETATM   39  H   UNK     0       1.419  -0.579   0.000  0.00  0.00           H+0
HETATM   40  O   UNK     0       1.330  -1.851   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.341  -2.205   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.606  -3.866   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.135  -4.051   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0      -3.059  -2.819   0.000  0.00  0.00           H+0
HETATM   45  N   UNK     0      -2.740  -5.467   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      -1.816  -6.699   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.287  -6.515   0.000  0.00  0.00           C+0
HETATM   48  H   UNK     0       0.637  -7.747   0.000  0.00  0.00           H+0
HETATM   49  C   UNK     0       0.318  -5.099   0.000  0.00  0.00           C+0
HETATM   50  H   UNK     0       1.847  -4.914   0.000  0.00  0.00           H+0
HETATM   51  O   UNK     0      -2.421  -8.115   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -4.269  -5.651   0.000  0.00  0.00           C+0
HETATM   53  H   UNK     0      -4.453  -4.122   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.798  -5.835   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.085  -7.180   0.000  0.00  0.00           H+0
HETATM   56  O   UNK     0      -1.627  -1.172   0.000  0.00  0.00           O+0
HETATM   57  H   UNK     0       0.722  -0.104   0.000  0.00  0.00           H+0
HETATM   58  C   UNK     0       3.451   0.932   0.000  0.00  0.00           C+0
HETATM   59  H   UNK     0       2.718   2.287   0.000  0.00  0.00           H+0
HETATM   60  O   UNK     0       4.058  -0.377   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       3.560  -2.013   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       5.212  -2.740   0.000  0.00  0.00           C+0
HETATM   63  H   UNK     0       4.189  -3.891   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.107  -4.276   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.375  -1.208   0.000  0.00  0.00           H+0
HETATM   66  O   UNK     0       1.895  -2.079   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       0.229   1.711   0.000  0.00  0.00           C+0
HETATM   68  H   UNK     0      -1.308   1.617   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.418   0.314   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.151   0.478   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.012   3.319   0.000  0.00  0.00           H+0
HETATM   72  C   UNK     0       5.300   4.578   0.000  0.00  0.00           C+0
HETATM   73  H   UNK     0       6.831   4.413   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.810   6.031   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.001   5.406   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.376   3.603   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.223   4.364   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.979  -1.093   0.000  0.00  0.00           H+0
HETATM   79  O   UNK     0       8.527  -0.749   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0       9.982  -1.599   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      10.728  -3.119   0.000  0.00  0.00           C+0
HETATM   82  H   UNK     0       9.217  -3.417   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      10.626  -4.655   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      12.186  -3.613   0.000  0.00  0.00           H+0
HETATM   85  O   UNK     0      11.629  -1.767   0.000  0.00  0.00           O+0
HETATM   86  H   UNK     0       7.445  -2.166   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.284  -1.019   0.000  0.00  0.00           H+0
HETATM   88  C   UNK     0       5.808  -6.924   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       4.581  -7.938   0.000  0.00  0.00           C+0
HETATM   90  H   UNK     0       3.600  -6.750   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.394  -8.918   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.562  -9.125   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.585  -5.988   0.000  0.00  0.00           H+0
HETATM   94  C   UNK     0       6.413  -8.425   0.000  0.00  0.00           C+0
HETATM   95  H   UNK     0       7.804  -9.086   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0       7.814  -7.786   0.000  0.00  0.00           H+0
HETATM   97  C   UNK     0       5.792  -9.897   0.000  0.00  0.00           C+0
HETATM   98  H   UNK     0       4.263 -10.078   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.709 -11.435   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0       7.293 -10.243   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   88                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   86   87                                             
CONECT    5    4    6    8   30                                             
CONECT    6    5    7   38                                                  
CONECT    7    6                                                            
CONECT    8    5    9   78   79                                             
CONECT    9    8   10   27   28                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   26                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   22                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   12   20                                                  
CONECT   20   19                                                            
CONECT   21   16                                                            
CONECT   22   15   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   11                                                            
CONECT   27    9                                                            
CONECT   28    9   29   76   77                                             
CONECT   29   28   30   71   72                                             
CONECT   30   29    5   31   58                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   37   67                                             
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   32   38   57   58                                             
CONECT   38   37    6   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   56                                                  
CONECT   42   41   43   49                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   52                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   42   50                                                  
CONECT   50   49                                                            
CONECT   51   46                                                            
CONECT   52   45   53   54   55                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   52                                                            
CONECT   56   41                                                            
CONECT   57   37                                                            
CONECT   58   37   30   59   60                                             
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62   66                                                  
CONECT   62   61   63   64   65                                             
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   62                                                            
CONECT   66   61                                                            
CONECT   67   32   68   69   70                                             
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   67                                                            
CONECT   71   29                                                            
CONECT   72   29   73   74   75                                             
CONECT   73   72                                                            
CONECT   74   72                                                            
CONECT   75   72                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78    8                                                            
CONECT   79    8   80                                                       
CONECT   80   79   81   85                                                  
CONECT   81   80   82   83   84                                             
CONECT   82   81                                                            
CONECT   83   81                                                            
CONECT   84   81                                                            
CONECT   85   80                                                            
CONECT   86    4                                                            
CONECT   87    4                                                            
CONECT   88    2   89   93   94                                             
CONECT   89   88   90   91   92                                             
CONECT   90   89                                                            
CONECT   91   89                                                            
CONECT   92   89                                                            
CONECT   93   88                                                            
CONECT   94   88   95   96   97                                             
CONECT   95   94                                                            
CONECT   96   94                                                            
CONECT   97   94   98   99  100                                             
CONECT   98   97                                                            
CONECT   99   97                                                            
CONECT  100   97                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  208    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₆N₂O₁₄

Average Mass

754.7860 Da

Monoisotopic Mass

754.29490 Da

IUPAC Name

(2R,4S,5R,6R,9S)-5,12-bis(acetyloxy)-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

(2R,4S,5R,6R,9S)-5,12-bis(acetyloxy)-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]C1=C([H])C(=C([H])N(C1=O)C([H])([H])[H])C(=O)OC1([H])C(=O)[C@]2(C([H])([H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C3=C([H])N(C(=O)C([H])=C3[H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C22OC(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C2([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C38H46N2O14/c1-10-19(2)33(46)49-18-37-30(45)29(53-35(48)24-12-14-27(44)40(9)17-24)28-32(51-22(5)42)38(37,54-36(28,6)7)20(3)15-25(31(37)50-21(4)41)52-34(47)23-11-13-26(43)39(8)16-23/h11-14,16-17,19-20,25,28-29,31-32H,10,15,18H2,1-9H3/t19-,20-,25+,28-,29?,31+,32?,37-,38?/m1/s1

InChI Key

ATASRQYZQYFECN-QRKLMBQASA-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
1D NMR	¹³C NMR Spectrum (1D, 151 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 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
Farsesane sesquiterpenoid
Sesquiterpenoid
Elemane sesquiterpenoid
Agarofuran
Pyridine carboxylic acid or derivatives
Pyridine carboxylic acid
Dihydropyridinecarboxylic acid derivative
Methylpyridine
Alpha-acyloxy ketone
Oxepane
Fatty acid ester
Dihydropyridine
Fatty acyl
Pyridine
N-acyl-amine
Monosaccharide
Hydropyridine
Heteroaromatic compound
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary carboxylic acid amide
Lactam
Ketone
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
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	2.22	ChemAxon
pKa (Strongest Acidic)	16.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	198.42 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	186.42 m³·mol⁻¹	ChemAxon
Polarizability	76.91 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

Not Available

Showing NP-Card for Silviatine C (NP0332409)

MOL for NP0332409 (Silviatine C)

3D MOL for NP0332409 (Silviatine C)

3D SDF for NP0332409 (Silviatine C)

3D-SDF for NP0332409 (Silviatine C)

PDB for NP0332409 (Silviatine C)

3D PDB for NP0332409 (Silviatine C)

SMILES for NP0332409 (Silviatine C)

INCHI for NP0332409 (Silviatine C)

Structure for NP0332409 (Silviatine C)

3D Structure for NP0332409 (Silviatine C)