NP-MRD: Showing NP-Card for Secoemestrin C1 (NP0006207)

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Record Information

Version

2.0

Created at

2020-12-09 03:14:30 UTC

Updated at

2021-07-15 16:54:08 UTC

NP-MRD ID

NP0006207

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Secoemestrin C1

Provided By

NPAtlas

Description

Secoemestrin C1 is found in Cladorrhinum sp. Based on a literature review very few articles have been published on Secoemestrin C1.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118263D          

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  Mrv1652306242118263D          

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   -5.3691    3.1946   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4635    4.1778   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581    3.8357   -1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9742    2.5060   -1.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9568   -2.5057   -1.4239 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593   -3.6967    0.2004 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2042   -0.1276    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3501   -1.8767    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5291   -1.1453   -0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746   -3.8896    2.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953   -2.1330    3.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974   -4.8983    2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726   -4.7257   -1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -2.7678   -2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084   -1.0923   -1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7968    1.8929    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859   -0.0785    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -1.0129    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5535   -0.3849   -1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8945    1.1860   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3383    3.4452    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7175    5.1920   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5613    4.6396   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040    2.3848   -1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  0  0  0  0
 28  2  1  0  0  0  0
 35 30  1  0  0  0  0
 25  5  1  0  0  0  0
  5 37  1  6  0  0  0
 24  7  1  0  0  0  0
 23 16  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  8 43  1  0  0  0  0
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 11 45  1  0  0  0  0
 12 46  1  6  0  0  0
 17 47  1  0  0  0  0
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 20 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  1  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
 34 58  1  0  0  0  0
 35 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006207

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C(=O)O[C@@]1([H])C([H])=C([H])OC([H])=C2C([H])([H])[C@@]34SS[C@@](N(C3=O)C([H])([H])[H])(C(=O)N4[C@]12[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H22N2O7S2/c1-27-23(32)26-13-17-14-34-10-9-20(35-22(31)16-7-8-18(29)19(30)11-16)21(17)28(26)24(33)25(27,36-37-26)12-15-5-3-2-4-6-15/h2-11,14,20-21,29-30H,12-13H2,1H3/t20-,21-,25+,26+/m0/s1

> <INCHI_KEY>
MAMPLLWSVYHHFB-XBIDAJIZSA-N

> <FORMULA>
C26H22N2O7S2

> <MOLECULAR_WEIGHT>
538.59

> <EXACT_MASS>
538.086843404

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
53.33195772082599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,8S,9S,12R)-12-benzyl-16-methyl-11,15-dioxo-5-oxa-13,14-dithia-10,16-diazatetracyclo[10.2.2.0^{1,10}.0^{3,9}]hexadeca-3,6-dien-8-yl 3,4-dihydroxybenzoate

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.8441141366666676

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.16296248531723

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.553749212899444

> <JCHEM_PKA_STRONGEST_BASIC>
-5.154201425080969

> <JCHEM_POLAR_SURFACE_AREA>
116.61000000000001

> <JCHEM_REFRACTIVITY>
138.7596

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,8S,9S,12R)-12-benzyl-16-methyl-11,15-dioxo-5-oxa-13,14-dithia-10,16-diazatetracyclo[10.2.2.0^{1,10}.0^{3,9}]hexadeca-3,6-dien-8-yl 3,4-dihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 64  0  0  0  0  0  0  0  0999 V2000
   -4.9420   -1.0428    0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -1.1306    0.6810 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5660   -2.8966    2.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646   -3.0553    1.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326   -4.1111    1.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5706   -4.2706    0.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795   -3.9798   -0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254   -2.8356   -1.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612   -1.6955   -0.5337 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6921   -0.8431   -0.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391    0.3573   -0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236    0.7386   -1.7202 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786    1.2035   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367    2.3924   -1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3078    3.2461   -0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2239    2.8772    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2830    3.7294    0.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0809    1.6890    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122    1.3304    1.7013 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0040    0.8539    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083   -1.8449    0.6220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7116   -1.5196    0.3958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497   -0.6213   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041    0.3066   -0.9302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9381   -0.8115   -0.5941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5913    0.1172   -1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795    1.4911   -1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0815    1.8816   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3691    3.1946   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4635    4.1778   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581    3.8357   -1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9742    2.5060   -1.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9568   -2.5057   -1.4239 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593   -3.6967    0.2004 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2042   -0.1276    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3501   -1.8767    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5291   -1.1453   -0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746   -3.8896    2.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953   -2.1330    3.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974   -4.8983    2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726   -4.7257   -1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -2.7678   -2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084   -1.0923   -1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    2.7113   -1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3746    4.1617   -1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4164    4.5958   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7968    1.8929    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859   -0.0785    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -1.0129    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9844    0.1303   -2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5535   -0.3849   -1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8945    1.1860   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3383    3.4452    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7175    5.1920   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5613    4.6396   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040    2.3848   -1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 12 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  6
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 28 36  1  0
 36 37  1  0
 28  2  1  0
 35 30  1  0
 25  5  1  0
  5 37  1  6
 24  7  1  0
 23 16  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  6
 17 47  1  0
 18 48  1  0
 20 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  1
 29 53  1  0
 29 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  1  0
 34 58  1  0
 35 59  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.942  -1.043   0.906  0.00  0.00           C+0
HETATM    2  N   UNK     0      -3.522  -1.131   0.681  0.00  0.00           N+0
HETATM    3  C   UNK     0      -2.629  -1.579   1.733  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.808  -1.294   2.926  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.483  -2.401   1.289  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.566  -2.897   2.327  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.665  -3.055   1.420  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.433  -4.111   1.464  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.571  -4.271   0.627  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.579  -3.980  -0.766  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.125  -2.836  -1.236  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.561  -1.696  -0.534  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.692  -0.843  -0.223  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.939   0.357  -0.830  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.124   0.739  -1.720  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.079   1.204  -0.504  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.237   2.392  -1.172  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.308   3.246  -0.905  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.224   2.877   0.056  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.283   3.729   0.315  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.081   1.689   0.736  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.012   1.330   1.701  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.004   0.854   0.451  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.708  -1.845   0.622  0.00  0.00           C+0
HETATM   25  N   UNK     0      -0.712  -1.520   0.396  0.00  0.00           N+0
HETATM   26  C   UNK     0      -1.450  -0.621  -0.407  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.804   0.307  -0.930  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.938  -0.812  -0.594  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.591   0.117  -1.491  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.880   1.491  -1.157  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.082   1.882  -0.584  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.369   3.195  -0.265  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.463   4.178  -0.507  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.258   3.836  -1.075  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.974   2.506  -1.395  0.00  0.00           C+0
HETATM   36  S   UNK     0      -2.957  -2.506  -1.424  0.00  0.00           S+0
HETATM   37  S   UNK     0      -2.159  -3.697   0.200  0.00  0.00           S+0
HETATM   38  H   UNK     0      -5.204  -0.128   1.499  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.350  -1.877   1.553  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.529  -1.145  -0.029  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.875  -3.890   2.710  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.395  -2.133   3.082  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.197  -4.898   2.166  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.973  -4.726  -1.443  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.202  -2.768  -2.339  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.008  -1.092  -1.322  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.522   2.711  -1.943  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.375   4.162  -1.462  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.416   4.596  -0.158  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.797   1.893   1.939  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.886  -0.079   0.980  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.995  -1.013   1.371  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.984   0.130  -2.452  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.553  -0.385  -1.858  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.894   1.186  -0.370  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.338   3.445   0.188  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.718   5.192  -0.246  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.561   4.640  -1.255  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.004   2.385  -1.855  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3   28                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   25   37                                             
CONECT    6    5    7   41   42                                             
CONECT    7    6    8   24                                                  
CONECT    8    7    9   43                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   44                                                  
CONECT   11   10   12   45                                                  
CONECT   12   11   13   24   46                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   23                                                  
CONECT   17   16   18   47                                                  
CONECT   18   17   19   48                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   49                                                       
CONECT   21   19   22   23                                                  
CONECT   22   21   50                                                       
CONECT   23   21   16   51                                                  
CONECT   24   12   25    7   52                                             
CONECT   25   24   26    5                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   36    2                                             
CONECT   29   28   30   53   54                                             
CONECT   30   29   31   35                                                  
CONECT   31   30   32   55                                                  
CONECT   32   31   33   56                                                  
CONECT   33   32   34   57                                                  
CONECT   34   33   35   58                                                  
CONECT   35   34   30   59                                                  
CONECT   36   28   37                                                       
CONECT   37   36    5                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    8                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   20                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   24                                                            
CONECT   53   29                                                            
CONECT   54   29                                                            
CONECT   55   31                                                            
CONECT   56   32                                                            
CONECT   57   33                                                            
CONECT   58   34                                                            
CONECT   59   35                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  128    0
END

RDKit          3D

59 64  0  0  0  0  0  0  0  0999 V2000
   -4.9420   -1.0428    0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -1.1306    0.6810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287   -1.5788    1.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084   -1.2943    2.9260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4832   -2.4015    1.2890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5660   -2.8966    2.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646   -3.0553    1.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326   -4.1111    1.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5706   -4.2706    0.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795   -3.9798   -0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254   -2.8356   -1.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612   -1.6955   -0.5337 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6921   -0.8431   -0.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391    0.3573   -0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236    0.7386   -1.7202 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786    1.2035   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367    2.3924   -1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3078    3.2461   -0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2239    2.8772    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2830    3.7294    0.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0809    1.6890    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122    1.3304    1.7013 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0040    0.8539    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083   -1.8449    0.6220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7116   -1.5196    0.3958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497   -0.6213   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041    0.3066   -0.9302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9381   -0.8115   -0.5941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5913    0.1172   -1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795    1.4911   -1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0815    1.8816   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3691    3.1946   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4635    4.1778   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581    3.8357   -1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9742    2.5060   -1.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9568   -2.5057   -1.4239 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593   -3.6967    0.2004 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2042   -0.1276    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3501   -1.8767    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5291   -1.1453   -0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746   -3.8896    2.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953   -2.1330    3.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974   -4.8983    2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726   -4.7257   -1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -2.7678   -2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084   -1.0923   -1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    2.7113   -1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3746    4.1617   -1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4164    4.5958   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7968    1.8929    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859   -0.0785    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -1.0129    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9844    0.1303   -2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5535   -0.3849   -1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8945    1.1860   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3383    3.4452    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7175    5.1920   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5613    4.6396   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040    2.3848   -1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 12 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  6
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 28 36  1  0
 36 37  1  0
 28  2  1  0
 35 30  1  0
 25  5  1  0
  5 37  1  6
 24  7  1  0
 23 16  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  6
 17 47  1  0
 18 48  1  0
 20 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  1
 29 53  1  0
 29 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  1  0
 34 58  1  0
 35 59  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1R,8S,9S)-12-Benzyl-16-methyl-11,15-dioxo-5-oxa-13,14-dithia-10,16-diazatetracyclo[10.2.2.0,.0,]hexadeca-3,6-dien-8-yl 3,4-dihydroxybenzoic acid	Generator

Chemical Formula

C₂₆H₂₂N₂O₇S₂

Average Mass

538.5900 Da

Monoisotopic Mass

538.08684 Da

IUPAC Name

(1R,8S,9S,12R)-12-benzyl-16-methyl-11,15-dioxo-5-oxa-13,14-dithia-10,16-diazatetracyclo[10.2.2.0^{1,10}.0^{3,9}]hexadeca-3,6-dien-8-yl 3,4-dihydroxybenzoate

Traditional Name

(1R,8S,9S,12R)-12-benzyl-16-methyl-11,15-dioxo-5-oxa-13,14-dithia-10,16-diazatetracyclo[10.2.2.0^{1,10}.0^{3,9}]hexadeca-3,6-dien-8-yl 3,4-dihydroxybenzoate

CAS Registry Number

Not Available

SMILES

CN1C(=O)[C@]23CC4=COC=C[C@H](OC(=O)C5=CC(O)=C(O)C=C5)[C@H]4N2C(=O)C1(CC1=CC=CC=C1)SS3

InChI Identifier

InChI=1S/C26H22N2O7S2/c1-27-23(32)26-13-17-14-34-10-9-20(35-22(31)16-7-8-18(29)19(30)11-16)21(17)28(26)24(33)25(27,36-37-26)12-15-5-3-2-4-6-15/h2-11,14,20-21,29-30H,12-13H2,1H3/t20-,21-,25?,26+/m0/s1

InChI Key

MAMPLLWSVYHHFB-XBIDAJIZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cladorrhinum sp.	NPAtlas	16466022

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.39	ALOGPS
logP	3.84	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	8.55	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	116.61 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	138.76 m³·mol⁻¹	ChemAxon
Polarizability	53.33 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA009878

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439722

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585828

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Secoemestrin C1 (NP0006207)

MOL for NP0006207 (Secoemestrin C1)

3D MOL for NP0006207 (Secoemestrin C1)

3D SDF for NP0006207 (Secoemestrin C1)

3D-SDF for NP0006207 (Secoemestrin C1)

PDB for NP0006207 (Secoemestrin C1)

3D PDB for NP0006207 (Secoemestrin C1)

SMILES for NP0006207 (Secoemestrin C1)

INCHI for NP0006207 (Secoemestrin C1)

Structure for NP0006207 (Secoemestrin C1)

3D Structure for NP0006207 (Secoemestrin C1)