NP-MRD: Showing NP-Card for Speradine F (NP0012984)

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Record Information

Version

1.0

Created at

2021-01-05 22:29:48 UTC

Updated at

2024-05-11 19:51:16 UTC

NP-MRD ID

NP0012984

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Speradine F

Provided By

NPAtlas

Description

Speradine F is found in Aspergillus oryzae. It was first documented in 2014 (PMID: 24966178). Based on a literature review very few articles have been published on 5-acetyl-2,4,5-trihydroxy-8,8,16-trimethyl-19-oxa-7,16-diazahexacyclo[9.6.1.1¹,⁴.0²,⁹.0³,⁷.0¹⁵,¹⁸]Nonadeca-12,14-diene-6,17-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119323D          

 54 59  0  0  0  0            999 V2000
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    3.3882   -1.7501    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0884    0.5337   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104    1.0264    0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904    1.2998   -0.3044 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056    0.3777   -1.1102 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 54 59  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242119323D          

 54 59  0  0  0  0            999 V2000
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   -4.0719   -3.3328   -1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4353   -4.0434   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6609   -2.1292    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7676   -0.2281    2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865    1.5695    2.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080    1.1835    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4696    1.7804    1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6675    2.8061    1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404    2.6418   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368    2.6293    1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419    3.8898    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028    3.8878    1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    4.2078   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972    2.8030   -2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    3.6894   -1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054    0.6694   -3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   -1.0796    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  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
 13 12  1  1  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  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  6  0  0  0
 22 30  1  0  0  0  0
 10  4  1  0  0  0  0
 28 13  1  0  0  0  0
 25  8  1  0  0  0  0
 28  9  1  0  0  0  0
 30 13  1  0  0  0  0
 30 18  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  5 34  1  0  0  0  0
  9 35  1  6  0  0  0
 11 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  6  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  6  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0012984

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1(C(=O)C([H])([H])[H])C(=O)N2[C@@]3([H])[C@@]1(O[H])O[C@]14C(=O)N(C5=C([H])C([H])=C([H])[C@@]([H])(C([H])([H])[C@@]([H])(C2(C([H])([H])[H])C([H])([H])[H])[C@@]31O[H])[C@]45[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N2O7/c1-9(24)18(27)15(25)23-14-19(28)12(17(23,2)3)8-10-6-5-7-11-13(10)20(19,16(26)22(11)4)30-21(14,18)29/h5-7,10,12-14,27-29H,8H2,1-4H3/t10-,12-,13-,14+,18-,19+,20+,21+/m0/s1

> <INCHI_KEY>
GUZVDQAQJRGKEH-UHFFFAOYSA-N

> <FORMULA>
C21H24N2O7

> <MOLECULAR_WEIGHT>
416.43

> <EXACT_MASS>
416.158351121

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.332360475322645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4R,5R,9S,11R,18S)-5-acetyl-2,4,5-trihydroxy-8,8,16-trimethyl-19-oxa-7,16-diazahexacyclo[9.6.1.1^{1,4}.0^{2,9}.0^{3,7}.0^{15,18}]nonadeca-12,14-diene-6,17-dione

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
-1.7235623833333311

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.791560383259123

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.290579615817935

> <JCHEM_PKA_STRONGEST_BASIC>
-3.900012306898195

> <JCHEM_POLAR_SURFACE_AREA>
127.61000000000001

> <JCHEM_REFRACTIVITY>
102.8125

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4R,5R,9S,11R,18S)-5-acetyl-2,4,5-trihydroxy-8,8,16-trimethyl-19-oxa-7,16-diazahexacyclo[9.6.1.1^{1,4}.0^{2,9}.0^{3,7}.0^{15,18}]nonadeca-12,14-diene-6,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 59  0  0  0  0  0  0  0  0999 V2000
    4.2619   -2.8608    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882   -1.7501    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824   -1.5570    1.9243 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891   -0.9319   -0.2753 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9418   -1.3127   -1.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884    0.5337   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104    1.0264    0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904    1.2998   -0.3044 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056    0.3777   -1.1102 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2399   -0.7442   -0.0469 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1146   -0.2525    1.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585   -1.5215   -0.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8368   -0.6237   -0.5477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6530   -1.4078   -1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748   -1.4084   -2.7850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464   -2.1350   -0.8295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -3.4332   -1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126   -1.3275    0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307   -1.2852    1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0219   -0.2170    2.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1577    0.7885    2.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1800    0.7959    1.0210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1072    1.8286    1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3985    1.8873   -0.2342 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0348    2.4272   -0.1344 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2639    3.2208    1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427    3.3325   -1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176    0.6508   -1.0454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8023    0.8432   -2.3615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7628   -0.5366    0.5982 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6042   -3.6773   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8973   -3.2472    1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251   -2.5553   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546   -2.3079   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615    0.0844   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9804   -0.9252    1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043   -4.0236   -1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0719   -3.3328   -1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4353   -4.0434   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6609   -2.1292    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7676   -0.2281    2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865    1.5695    2.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080    1.1835    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4696    1.7804    1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6675    2.8061    1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404    2.6418   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368    2.6293    1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419    3.8898    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028    3.8878    1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    4.2078   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972    2.8030   -2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    3.6894   -1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054    0.6694   -3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   -1.0796    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 24 28  1  0
 28 29  1  6
 22 30  1  0
 10  4  1  0
 28 13  1  0
 25  8  1  0
 28  9  1  0
 30 13  1  0
 30 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  9 35  1  6
 11 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  6
 23 44  1  0
 23 45  1  0
 24 46  1  6
 26 47  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
 27 52  1  0
 29 53  1  0
 30 54  1  1
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       4.262  -2.861   0.264  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.388  -1.750   0.728  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.282  -1.557   1.924  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.689  -0.932  -0.275  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.942  -1.313  -1.569  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.088   0.534  -0.129  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.210   1.026   0.097  0.00  0.00           O+0
HETATM    8  N   UNK     0       1.890   1.300  -0.304  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.106   0.378  -1.110  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.240  -0.744  -0.047  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.115  -0.253   1.239  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.259  -1.522  -0.356  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.837  -0.624  -0.548  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.653  -1.408  -1.548  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.475  -1.408  -2.785  0.00  0.00           O+0
HETATM   16  N   UNK     0      -2.646  -2.135  -0.830  0.00  0.00           N+0
HETATM   17  C   UNK     0      -3.143  -3.433  -1.210  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.013  -1.327   0.256  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.931  -1.285   1.178  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.022  -0.217   2.164  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.158   0.789   2.096  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.180   0.796   1.021  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.107   1.829   1.086  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.399   1.887  -0.234  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.035   2.427  -0.134  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.264   3.221   1.100  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.343   3.333  -1.321  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.318   0.651  -1.045  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.802   0.843  -2.361  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.763  -0.537   0.598  0.00  0.00           C+0
HETATM   31  H   UNK     0       3.604  -3.677  -0.091  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.897  -3.247   1.093  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.925  -2.555  -0.565  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.955  -2.308  -1.637  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.562   0.084  -2.039  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.980  -0.925   1.917  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.404  -4.024  -1.776  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.072  -3.333  -1.847  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.435  -4.043  -0.324  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.661  -2.129   1.165  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.768  -0.228   2.938  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.187   1.569   2.818  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.808   1.184   0.087  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.470   1.780   1.979  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.668   2.806   1.255  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.940   2.642  -0.846  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.537   2.629   1.993  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.142   3.890   0.903  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.403   3.888   1.270  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.649   4.208  -1.259  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.197   2.803  -2.282  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.374   3.689  -1.177  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.105   0.669  -3.026  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.374  -1.080   1.509  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6   10                                             
CONECT    5    4   34                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   25                                                  
CONECT    9    8   10   28   35                                             
CONECT   10    9   11   12    4                                             
CONECT   11   10   36                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14   28   30                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16   37   38   39                                             
CONECT   18   16   19   30                                                  
CONECT   19   18   20   40                                                  
CONECT   20   19   21   41                                                  
CONECT   21   20   22   42                                                  
CONECT   22   21   23   30   43                                             
CONECT   23   22   24   44   45                                             
CONECT   24   23   25   28   46                                             
CONECT   25   24   26   27    8                                             
CONECT   26   25   47   48   49                                             
CONECT   27   25   50   51   52                                             
CONECT   28   24   29   13    9                                             
CONECT   29   28   53                                                       
CONECT   30   22   13   18   54                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    5                                                            
CONECT   35    9                                                            
CONECT   36   11                                                            
CONECT   37   17                                                            
CONECT   38   17                                                            
CONECT   39   17                                                            
CONECT   40   19                                                            
CONECT   41   20                                                            
CONECT   42   21                                                            
CONECT   43   22                                                            
CONECT   44   23                                                            
CONECT   45   23                                                            
CONECT   46   24                                                            
CONECT   47   26                                                            
CONECT   48   26                                                            
CONECT   49   26                                                            
CONECT   50   27                                                            
CONECT   51   27                                                            
CONECT   52   27                                                            
CONECT   53   29                                                            
CONECT   54   30                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

RDKit          3D

54 59  0  0  0  0  0  0  0  0999 V2000
    4.2619   -2.8608    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882   -1.7501    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824   -1.5570    1.9243 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891   -0.9319   -0.2753 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9418   -1.3127   -1.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884    0.5337   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104    1.0264    0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904    1.2998   -0.3044 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056    0.3777   -1.1102 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2399   -0.7442   -0.0469 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1146   -0.2525    1.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585   -1.5215   -0.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8368   -0.6237   -0.5477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6530   -1.4078   -1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748   -1.4084   -2.7850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464   -2.1350   -0.8295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -3.4332   -1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126   -1.3275    0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307   -1.2852    1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0219   -0.2170    2.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1577    0.7885    2.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1800    0.7959    1.0210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1072    1.8286    1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3985    1.8873   -0.2342 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0348    2.4272   -0.1344 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2639    3.2208    1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427    3.3325   -1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176    0.6508   -1.0454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8023    0.8432   -2.3615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7628   -0.5366    0.5982 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6042   -3.6773   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8973   -3.2472    1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251   -2.5553   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546   -2.3079   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615    0.0844   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9804   -0.9252    1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043   -4.0236   -1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0719   -3.3328   -1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4353   -4.0434   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6609   -2.1292    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7676   -0.2281    2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865    1.5695    2.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080    1.1835    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4696    1.7804    1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6675    2.8061    1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404    2.6418   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368    2.6293    1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419    3.8898    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028    3.8878    1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    4.2078   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972    2.8030   -2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    3.6894   -1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054    0.6694   -3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   -1.0796    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 24 28  1  0
 28 29  1  6
 22 30  1  0
 10  4  1  0
 28 13  1  0
 25  8  1  0
 28  9  1  0
 30 13  1  0
 30 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  9 35  1  6
 11 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  6
 23 44  1  0
 23 45  1  0
 24 46  1  6
 26 47  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
 27 52  1  0
 29 53  1  0
 30 54  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄N₂O₇

Average Mass

416.4300 Da

Monoisotopic Mass

416.15835 Da

IUPAC Name

(1S,2R,3R,4R,5R,9S,11R,18S)-5-acetyl-2,4,5-trihydroxy-8,8,16-trimethyl-19-oxa-7,16-diazahexacyclo[9.6.1.1^{1,4}.0^{2,9}.0^{3,7}.0^{15,18}]nonadeca-12,14-diene-6,17-dione

Traditional Name

(1S,2R,3R,4R,5R,9S,11R,18S)-5-acetyl-2,4,5-trihydroxy-8,8,16-trimethyl-19-oxa-7,16-diazahexacyclo[9.6.1.1^{1,4}.0^{2,9}.0^{3,7}.0^{15,18}]nonadeca-12,14-diene-6,17-dione

CAS Registry Number

Not Available

SMILES

CN1C2=CC=CC3CC4C(C)(C)N5C6C(O)(OC(C23)(C1=O)C46O)C(O)(C(C)=O)C5=O

InChI Identifier

InChI=1S/C21H24N2O7/c1-9(24)18(27)15(25)23-14-19(28)12(17(23,2)3)8-10-6-5-7-11-13(10)20(19,16(26)22(11)4)30-21(14,18)29/h5-7,10,12-14,27-29H,8H2,1-4H3

InChI Key

GUZVDQAQJRGKEH-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
2D NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CDCl₃, simulated)	Merangelgri			2022-10-12	View Spectrum
2D NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CDCl₃, experimental)	Merangelgri			2022-10-12	View Spectrum
2D NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CDCl₃, simulated)	Merangelgri			2022-10-12	View Spectrum
2D NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CDCl₃, experimental)	Merangelgri			2022-10-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Merangelgri			2022-10-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, experimental)	Merangelgri			2022-10-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Merangelgri			2022-10-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, experimental)	Merangelgri			2022-10-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, CDCL3, experimental)	merangelgri@uncg.edu	Not Available	Not Available	2024-05-11	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CDCL3, experimental)	merangelgri@uncg.edu	Not Available	Not Available	2024-05-11	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CDCL3, experimental)	merangelgri@uncg.edu	Not Available	Not Available	2024-05-11	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CDCL3, experimental)	merangelgri@uncg.edu	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCL3, experimental)	merangelgri@uncg.edu	Not Available	Not Available	2024-05-11	View Spectrum

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
Aspergillus oryzae	NPAtlas	24966178
flavus		Not Available

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	0.91	ALOGPS
logP	-1.7	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	9.29	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	127.61 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	102.81 m³·mol⁻¹	ChemAxon
Polarizability	41.33 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA015342

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443707

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587370

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hu X, Xia QW, Zhao YY, Zheng QH, Liu QY, Chen L, Zhang QQ: Speradines F-H, three new oxindole alkaloids from the marine-derived fungus Aspergillus oryzae. Chem Pharm Bull (Tokyo). 2014;62(9):942-6. doi: 10.1248/cpb.c14-00312. Epub 2014 Jun 26. [PubMed:24966178 ]

Hatmaker EA, Rangel-Grimaldo M, Raja HA, Pourhadi H, Knowles SL, Fuller K, Adams EM, Lightfoot JD, Bastos RW, Goldman GH, Oberlies NH, Rokas A: Genomic and Phenotypic Trait Variation of the Opportunistic Human Pathogen Aspergillus flavus and Its Close Relatives. Microbiol Spectr. 2022 Dec 21;10(6):e0306922. doi: 10.1128/spectrum.03069-22. Epub 2022 Nov 1. [PubMed:36318036 ]

Showing NP-Card for Speradine F (NP0012984)

MOL for NP0012984 (Speradine F)

3D MOL for NP0012984 (Speradine F)

3D SDF for NP0012984 (Speradine F)

3D-SDF for NP0012984 (Speradine F)

PDB for NP0012984 (Speradine F)

3D PDB for NP0012984 (Speradine F)

SMILES for NP0012984 (Speradine F)

INCHI for NP0012984 (Speradine F)

Structure for NP0012984 (Speradine F)

3D Structure for NP0012984 (Speradine F)