NP-MRD: Showing NP-Card for semiantarmycin E (NP0351203)

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Record Information

Version

2.0

Created at

2025-06-28 15:03:00 UTC

Updated at

2025-08-01 01:01:55 UTC

NP-MRD ID

NP0351203

Natural Product DOI

https://doi.org/10.57994/4193

Secondary Accession Numbers

None

Natural Product Identification

Common Name

semiantarmycin E

Description

Pteridic acid E is also known as pteridate e. Based on a literature review very few articles have been published on Pteridic acid E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104203D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242104203D          

 58 59  0  0  0  0            999 V2000
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    2.9032   -0.9759   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7163    0.2331   -0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163   -2.5506    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6259   -1.2184   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453   -0.4648   -0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4378   -1.5036   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3802   -0.3315   -2.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341    1.3060   -2.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7194   -0.8654   -2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1688    0.4442   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692    2.7042    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3595    2.8409   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1452    2.6092   -1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9739    1.2300    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333   -1.0786    2.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2682   -0.6623    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1412   -1.6470    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905   -1.7918    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -2.0235   -1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202   -2.8344   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674   -3.2745   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8256   -2.0192    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -2.0786    3.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9166   -0.0145    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662    0.7065    3.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949    2.0441    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165    1.6646    3.0297 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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  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  1  0  0  0  0
 18 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 10  1  0  0  0  0
 20 12  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  6  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  6  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  6  0  0  0
 15 40  1  0  0  0  0
 16 41  1  6  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  1  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 21 49  1  1  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  1  0  0  0
 24 54  1  0  0  0  0
 25 55  1  1  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351203

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])[C@]1([H])O[C@]2(O[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C2([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O6/c1-11(8-6-7-9-17(22)23)19-13(3)18(24)14(4)20(26-19)10-16(21)12(2)15(5)25-20/h6-9,11-16,18-19,21,24H,10H2,1-5H3,(H,22,23)/b8-6+,9-7+/t11-,12+,13-,14-,15+,16+,18+,19-,20-/m0/s1

> <INCHI_KEY>
GYTVZXLCIFKWMV-QKDYPMQGSA-N

> <FORMULA>
C20H32O6

> <MOLECULAR_WEIGHT>
368.47

> <EXACT_MASS>
368.21988875

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.57622347279014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6S)-6-[(2S,3S,4R,5S,6S,8R,9S,10R)-4,10-dihydroxy-3,5,8,9-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]hepta-2,4-dienoic acid

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
2.8419439019999992

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.264337334296755

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.273734611651665

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9287428373825692

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
99.09110000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6S)-6-[(2S,3S,4R,5S,6S,8R,9S,10R)-4,10-dihydroxy-3,5,8,9-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]hepta-2,4-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 59  0  0  0  0  0  0  0  0999 V2000
    1.6253    2.8686    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115    1.5068   -0.4608 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1570    0.9909   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086   -0.2098   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0363   -0.5415   -0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4953   -1.7520   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9180   -2.0156   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4127   -3.1600   -0.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7887   -1.0038   -0.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8359    0.4685   -0.0109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4420    0.8795   -0.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229   -0.0602   -0.0689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1178   -0.4415   -1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849    0.4204   -1.7128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0976   -0.3046   -2.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1248    0.8480   -0.5663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2982    2.3737   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5511    0.4570    0.7780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1721   -0.8467    1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155    0.5235    0.8729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -1.3410    0.5259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4823   -2.3747   -0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252   -1.1523    1.6202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4602   -1.2030    2.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8790    0.1580    1.4633 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3268    1.2209    2.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933    3.1978   -0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    2.9847    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650    3.5983   -0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    1.7337   -1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369    1.7283   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032   -0.9759   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7163    0.2331   -0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163   -2.5506    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6259   -1.2184   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453   -0.4648   -0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4378   -1.5036   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3802   -0.3315   -2.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341    1.3060   -2.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7194   -0.8654   -2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1688    0.4442   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692    2.7042    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3595    2.8409   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1452    2.6092   -1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9739    1.2300    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333   -1.0786    2.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2682   -0.6623    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1412   -1.6470    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905   -1.7918    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -2.0235   -1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202   -2.8344   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674   -3.2745   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8256   -2.0192    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -2.0786    3.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9166   -0.0145    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662    0.7065    3.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949    2.0441    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165    1.6646    3.0297 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  2 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 12 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 10  1  0
 20 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  6
  3 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  9 35  1  0
 10 36  1  6
 13 37  1  0
 13 38  1  0
 14 39  1  6
 15 40  1  0
 16 41  1  6
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  1
 19 46  1  0
 19 47  1  0
 19 48  1  0
 21 49  1  1
 22 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  1
 24 54  1  0
 25 55  1  1
 26 56  1  0
 26 57  1  0
 26 58  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       1.625   2.869   0.138  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.812   1.507  -0.461  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.157   0.991  -0.544  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.609  -0.210  -0.326  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.036  -0.542  -0.463  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.495  -1.752  -0.244  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.918  -2.016  -0.396  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.413  -3.160  -0.198  0.00  0.00           O+0
HETATM    9  O   UNK     0       7.789  -1.004  -0.770  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.836   0.469  -0.011  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.442   0.880  -0.388  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.423  -0.060  -0.069  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.118  -0.442  -1.346  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.285   0.420  -1.713  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.098  -0.305  -2.597  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.125   0.848  -0.566  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.298   2.374  -0.615  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.551   0.457   0.778  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.172  -0.847   1.279  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.216   0.524   0.873  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.886  -1.341   0.526  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.482  -2.375  -0.481  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.125  -1.152   1.620  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.460  -1.203   2.883  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.879   0.158   1.463  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.327   1.221   2.356  0.00  0.00           C+0
HETATM   27  H   UNK     0       0.593   3.198  -0.042  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.878   2.985   1.181  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.265   3.598  -0.433  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.558   1.734  -1.585  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.937   1.728  -0.840  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.903  -0.976  -0.053  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.716   0.233  -0.750  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.816  -2.551   0.049  0.00  0.00           H+0
HETATM   35  H   UNK     0       8.626  -1.218  -1.284  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.045  -0.465  -0.550  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.438  -1.504  -1.381  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.380  -0.332  -2.186  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.934   1.306  -2.305  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.719  -0.865  -2.038  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.169   0.444  -0.584  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.569   2.704   0.411  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.360   2.841  -0.970  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.145   2.609  -1.295  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.974   1.230   1.493  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.733  -1.079   2.257  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.268  -0.662   1.486  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.141  -1.647   0.540  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.791  -1.792   1.047  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.476  -2.023  -1.532  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.520  -2.834  -0.225  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.167  -3.275  -0.502  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.826  -2.019   1.574  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.356  -2.079   3.305  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.917  -0.015   1.762  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.366   0.707   3.086  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.195   2.044   1.888  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.117   1.665   3.030  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3   10   30                                             
CONECT    3    2    4   31                                                  
CONECT    4    3    5   32                                                  
CONECT    5    4    6   33                                                  
CONECT    6    5    7   34                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   35                                                       
CONECT   10    2   11   25   36                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   21   20                                             
CONECT   13   12   14   37   38                                             
CONECT   14   13   15   16   39                                             
CONECT   15   14   40                                                       
CONECT   16   14   17   18   41                                             
CONECT   17   16   42   43   44                                             
CONECT   18   16   19   20   45                                             
CONECT   19   18   46   47   48                                             
CONECT   20   18   12                                                       
CONECT   21   12   22   23   49                                             
CONECT   22   21   50   51   52                                             
CONECT   23   21   24   25   53                                             
CONECT   24   23   54                                                       
CONECT   25   23   26   10   55                                             
CONECT   26   25   56   57   58                                             
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    2                                                            
CONECT   31    3                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    9                                                            
CONECT   36   10                                                            
CONECT   37   13                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   22                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   24                                                            
CONECT   55   25                                                            
CONECT   56   26                                                            
CONECT   57   26                                                            
CONECT   58   26                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  118    0
END

RDKit          3D

58 59  0  0  0  0  0  0  0  0999 V2000
    1.6253    2.8686    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115    1.5068   -0.4608 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1570    0.9909   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086   -0.2098   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0363   -0.5415   -0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4953   -1.7520   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9180   -2.0156   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4127   -3.1600   -0.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7887   -1.0038   -0.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8359    0.4685   -0.0109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4420    0.8795   -0.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229   -0.0602   -0.0689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1178   -0.4415   -1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849    0.4204   -1.7128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0976   -0.3046   -2.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1248    0.8480   -0.5663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2982    2.3737   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5511    0.4570    0.7780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1721   -0.8467    1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155    0.5235    0.8729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -1.3410    0.5259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4823   -2.3747   -0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252   -1.1523    1.6202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4602   -1.2030    2.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8790    0.1580    1.4633 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3268    1.2209    2.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933    3.1978   -0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    2.9847    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650    3.5983   -0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    1.7337   -1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369    1.7283   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032   -0.9759   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7163    0.2331   -0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163   -2.5506    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6259   -1.2184   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453   -0.4648   -0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4378   -1.5036   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3802   -0.3315   -2.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341    1.3060   -2.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7194   -0.8654   -2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1688    0.4442   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692    2.7042    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3595    2.8409   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1452    2.6092   -1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9739    1.2300    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333   -1.0786    2.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2682   -0.6623    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1412   -1.6470    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905   -1.7918    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -2.0235   -1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202   -2.8344   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674   -3.2745   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8256   -2.0192    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -2.0786    3.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9166   -0.0145    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662    0.7065    3.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949    2.0441    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165    1.6646    3.0297 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  2 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 12 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 10  1  0
 20 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  6
  3 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  9 35  1  0
 10 36  1  6
 13 37  1  0
 13 38  1  0
 14 39  1  6
 15 40  1  0
 16 41  1  6
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  1
 19 46  1  0
 19 47  1  0
 19 48  1  0
 21 49  1  1
 22 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  1
 24 54  1  0
 25 55  1  1
 26 56  1  0
 26 57  1  0
 26 58  1  0
M  END

View in JSmol

Synonyms

Value	Source
Pteridate e	Generator
(2E,4E,6S)-6-[(2S,3S,4R,5S,6S,8R,9S,10R)-4,10-Dihydroxy-3,5,8,9-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]hepta-2,4-dienoate	Generator

Chemical Formula

C₂₀H₃₂O₆

Average Mass

368.4700 Da

Monoisotopic Mass

368.21989 Da

IUPAC Name

(2E,4E,6S)-6-[(2S,3S,4R,5S,6S,8R,9S,10R)-4,10-dihydroxy-3,5,8,9-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]hepta-2,4-dienoic acid

Traditional Name

(2E,4E,6S)-6-[(2S,3S,4R,5S,6S,8R,9S,10R)-4,10-dihydroxy-3,5,8,9-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]hepta-2,4-dienoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])[C@]1([H])O[C@]2(O[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C2([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]1([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H32O6/c1-11(8-6-7-9-17(22)23)19-13(3)18(24)14(4)20(26-19)10-16(21)12(2)15(5)25-20/h6-9,11-16,18-19,21,24H,10H2,1-5H3,(H,22,23)/b8-6+,9-7+/t11-,12+,13-,14-,15+,16+,18+,19-,20-/m0/s1

InChI Key

GYTVZXLCIFKWMV-QKDYPMQGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	zzb1881396@163.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-28	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	zzb1881396@163.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-28	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	zzb1881396@163.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-28	View Spectrum
DEPT NMR	¹³C NMR Spectrum (1D, 176 MHz, CD3OD, experimental)	zzb1881396@163.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-28	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	zzb1881396@163.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-28	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD3OD, experimental)	zzb1881396@163.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-28	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, CD3OD, experimental)	zzb1881396@163.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-28	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175.0 MHz, CD₃OD, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	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

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 175.0, CD₃OD, simulated)	ZZB1881396@163.com	South China Sea Institute of Oceanology, Chinese Academy of Sciences	zhouzhenbin	2025-06-28	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Pseudonocardia antarctica SCSIO 07407		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	1.86	ALOGPS
logP	2.84	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	4.27	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	99.09 m³·mol⁻¹	ChemAxon
Polarizability	40.58 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

62277911

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589467

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for semiantarmycin E (NP0351203)

MOL for NP0351203 (semiantarmycin E)

3D MOL for NP0351203 (semiantarmycin E)

3D SDF for NP0351203 (semiantarmycin E)

3D-SDF for NP0351203 (semiantarmycin E)

PDB for NP0351203 (semiantarmycin E)

3D PDB for NP0351203 (semiantarmycin E)

SMILES for NP0351203 (semiantarmycin E)

INCHI for NP0351203 (semiantarmycin E)

Structure for NP0351203 (semiantarmycin E)

3D Structure for NP0351203 (semiantarmycin E)