NP-MRD: Showing NP-Card for Asteltoxin N (NP0350956)

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Record Information

Version

2.0

Created at

2025-04-15 09:48:44 UTC

Updated at

2025-06-10 23:35:34 UTC

NP-MRD ID

NP0350956

Natural Product DOI

https://doi.org/10.57994/3941

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Asteltoxin N

Description

Based on a literature review very few articles have been published on Asteltoxin N.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01262312152D          

 52 57  0  0  1  0            999 V2000
    2.9222   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7472   -2.5687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2322   -1.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.1562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8014   -1.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2863   -2.5687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6609   -3.3037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1113   -2.5687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6988   -1.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5238   -1.8542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1113   -1.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5238   -0.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1113    0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2863    0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8738    1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0488    1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363    0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363    1.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113    1.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988    2.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0488    2.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8738    2.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2863    1.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2863    3.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9363   -1.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3488   -1.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7613   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5863   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9988   -3.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8238   -3.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5863   -3.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7613   -3.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3488   -4.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7613   -5.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5863   -5.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9988   -4.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9988   -6.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5863   -6.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9988   -7.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7613   -6.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3488   -6.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5238   -6.1410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3488   -3.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5238   -3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8014   -3.2361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0564   -4.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -1.3312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.9812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0168   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2322   -3.2361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3952   -4.0448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249   -3.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 22 24  2  0  0  0  0
 10 25  1  6  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 32 43  2  0  0  0  0
 27 43  1  0  0  0  0
 43 44  1  0  0  0  0
  8 44  1  0  0  0  0
 45  6  1  0  0  0  0
 45 46  1  6  0  0  0
  4 47  1  1  0  0  0
 48  4  1  0  0  0  0
 48 45  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50  2  1  0  0  0  0
 50 51  1  1  0  0  0
 50 52  1  6  0  0  0
M  END


  Mrv2104 01262312152D          

 52 57  0  0  1  0            999 V2000
    2.9222   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7472   -2.5687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2322   -1.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.1562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8014   -1.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2863   -2.5687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6609   -3.3037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1113   -2.5687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6988   -1.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5238   -1.8542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1113   -1.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5238   -0.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1113    0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2863    0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8738    1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0488    1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363    0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363    1.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113    1.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988    2.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0488    2.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8738    2.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2863    1.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2863    3.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9363   -1.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3488   -1.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7613   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5863   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9988   -3.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8238   -3.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5863   -3.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7613   -3.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3488   -4.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7613   -5.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5863   -5.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9988   -4.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9988   -6.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5863   -6.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9988   -7.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7613   -6.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3488   -6.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5238   -6.1410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3488   -3.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5238   -3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8014   -3.2361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0564   -4.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -1.3312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.9812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0168   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2322   -3.2361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3952   -4.0448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249   -3.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 22 24  2  0  0  0  0
 10 25  1  6  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 32 43  2  0  0  0  0
 27 43  1  0  0  0  0
 43 44  1  0  0  0  0
  8 44  1  0  0  0  0
 45  6  1  0  0  0  0
 45 46  1  6  0  0  0
  4 47  1  1  0  0  0
 48  4  1  0  0  0  0
 48 45  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50  2  1  0  0  0  0
 50 51  1  1  0  0  0
 50 52  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0350956

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12O[C@H](C)[C@](C)(O)[C@@]1(C)[C@@H](O)[C@]([H])(O2)[C@@]1([H])OC2=C(OC3=C(O)C=C(C)C=C3O)C=C(C)C=C2O[C@]1([H])\C=C\C=C\C1=C(C)C(OC)=CC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C36H40O12/c1-17-12-21(37)29(22(38)13-17)46-27-15-18(2)14-26-30(27)47-31(32-33(40)35(5)34(48-32)43-20(4)36(35,6)41)24(44-26)11-9-8-10-23-19(3)25(42-7)16-28(39)45-23/h8-16,20,24,31-34,37-38,40-41H,1-7H3/b10-8+,11-9+/t20-,24-,31+,32-,33+,34-,35+,36+/m1/s1

> <INCHI_KEY>
SLYIEHHVTYJOPQ-KRGOSKSXSA-N

> <FORMULA>
C36H40O12

> <MOLECULAR_WEIGHT>
664.704

> <EXACT_MASS>
664.251976728

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
69.24576208413637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(1E,3E)-4-[(2R,3S)-3-[(2S,3R,3aR,4R,5R,6aS)-3,4-dihydroxy-3a,4,5-trimethyl-hexahydrofuro[2,3-b]furan-2-yl]-5-(2,6-dihydroxy-4-methylphenoxy)-7-methyl-2,3-dihydro-1,4-benzodioxin-2-yl]buta-1,3-dien-1-yl]-4-methoxy-5-methyl-2H-pyran-2-one

> <JCHEM_LOGP>
4.783372341666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.723146144743891

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.349366493512585

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4885963617383946

> <JCHEM_POLAR_SURFACE_AREA>
162.6

> <JCHEM_REFRACTIVITY>
176.0464

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-[(1E,3E)-4-[(2R,3S)-3-[(2S,3R,3aR,4R,5R,6aS)-3,4-dihydroxy-3a,4,5-trimethyl-tetrahydrofuro[2,3-b]furan-2-yl]-5-(2,6-dihydroxy-4-methylphenoxy)-7-methyl-2,3-dihydro-1,4-benzodioxin-2-yl]buta-1,3-dien-1-yl]-4-methoxy-5-methylpyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-JAN-23         0                                  
HETATM    1  C   UNK     0       5.455  -4.795   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.995  -4.795   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.900  -3.549   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.365  -4.025   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.829  -3.549   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      11.734  -4.795   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      12.434  -6.167   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      13.274  -4.795   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0      12.504  -3.461   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0      14.044  -3.461   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.274  -2.127   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.044  -0.794   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.274   0.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.734   0.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.964   1.874   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.424   1.874   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.654   0.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.654   3.207   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.114   3.207   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.344   4.541   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.424   4.541   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.964   4.541   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.734   3.207   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      11.734   5.875   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0      14.814  -2.127   0.000  0.00  0.00           H+0
HETATM   26  O   UNK     0      15.584  -3.461   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      16.354  -4.795   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.894  -4.795   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.664  -6.128   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.204  -6.128   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.894  -7.462   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.354  -7.462   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      15.584  -8.796   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      16.354 -10.130   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.894 -10.130   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      18.664  -8.796   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      18.664 -11.463   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.894 -12.797   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.664 -14.131   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.354 -12.797   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.584 -11.463   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      14.044 -11.463   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      15.584  -6.128   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      14.044  -6.128   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      10.829  -6.041   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      11.305  -7.505   0.000  0.00  0.00           O+0
HETATM   47  H   UNK     0       9.365  -2.485   0.000  0.00  0.00           H+0
HETATM   48  C   UNK     0       9.365  -5.565   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.365  -7.105   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.900  -6.041   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.204  -7.550   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.766  -7.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   50                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   47   48                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8   45                                             
CONECT    7    6                                                            
CONECT    8    6    9   10   44                                             
CONECT    9    8                                                            
CONECT   10    8   11   25   26                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   15                                                       
CONECT   24   22                                                            
CONECT   25   10                                                            
CONECT   26   10   27                                                       
CONECT   27   26   28   43                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   43                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   34   42                                                  
CONECT   42   41                                                            
CONECT   43   32   27   44                                                  
CONECT   44   43    8                                                       
CONECT   45    6   46   48                                                  
CONECT   46   45                                                            
CONECT   47    4                                                            
CONECT   48    4   45   49   50                                             
CONECT   49   48                                                            
CONECT   50   48    2   51   52                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₀O₁₂

Average Mass

664.7040 Da

Monoisotopic Mass

664.25198 Da

IUPAC Name

6-[(1E,3E)-4-[(2R,3S)-3-[(2S,3R,3aR,4R,5R,6aS)-3,4-dihydroxy-3a,4,5-trimethyl-hexahydrofuro[2,3-b]furan-2-yl]-5-(2,6-dihydroxy-4-methylphenoxy)-7-methyl-2,3-dihydro-1,4-benzodioxin-2-yl]buta-1,3-dien-1-yl]-4-methoxy-5-methyl-2H-pyran-2-one

Traditional Name

6-[(1E,3E)-4-[(2R,3S)-3-[(2S,3R,3aR,4R,5R,6aS)-3,4-dihydroxy-3a,4,5-trimethyl-tetrahydrofuro[2,3-b]furan-2-yl]-5-(2,6-dihydroxy-4-methylphenoxy)-7-methyl-2,3-dihydro-1,4-benzodioxin-2-yl]buta-1,3-dien-1-yl]-4-methoxy-5-methylpyran-2-one

CAS Registry Number

Not Available

SMILES

[H][C@]12O[C@H](C)[C@](C)(O)[C@@]1(C)[C@@H](O)[C@]([H])(O2)[C@@]1([H])OC2=C(OC3=C(O)C=C(C)C=C3O)C=C(C)C=C2O[C@]1([H])\C=C\C=C\C1=C(C)C(OC)=CC(=O)O1

InChI Identifier

InChI=1S/C36H40O12/c1-17-12-21(37)29(22(38)13-17)46-27-15-18(2)14-26-30(27)47-31(32-33(40)35(5)34(48-32)43-20(4)36(35,6)41)24(44-26)11-9-8-10-23-19(3)25(42-7)16-28(39)45-23/h8-16,20,24,31-34,37-38,40-41H,1-7H3/b10-8+,11-9+/t20-,24-,31+,32-,33+,34-,35+,36+/m1/s1

InChI Key

SLYIEHHVTYJOPQ-KRGOSKSXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	ruanhl@hust.edu.cn	Huazhong University of Science and Technology	Han-Li Ruan	2025-04-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	ruanhl@hust.edu.cn	Huazhong University of Science and Technology	Han-Li Ruan	2025-04-15	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	ruanhl@hust.edu.cn	Huazhong University of Science and Technology	Han-Li Ruan	2025-04-15	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	ruanhl@hust.edu.cn	Huazhong University of Science and Technology	Han-Li Ruan	2025-04-15	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	ruanhl@hust.edu.cn	Huazhong University of Science and Technology	Han-Li Ruan	2025-04-15	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	ruanhl@hust.edu.cn	Huazhong University of Science and Technology	Han-Li Ruan	2025-04-15	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	ruanhl@hust.edu.cn	Huazhong University of Science and Technology	Han-Li Ruan	2025-04-15	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Podospora Pochonia bulbillosa KNI755		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	4.78	ChemAxon
pKa (Strongest Acidic)	8.35	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	162.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	176.05 m³·mol⁻¹	ChemAxon
Polarizability	69.25 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	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Asteltoxin N (NP0350956)

MOL for NP0350956 (Asteltoxin N)

3D MOL for NP0350956 (Asteltoxin N)

3D SDF for NP0350956 (Asteltoxin N)

3D-SDF for NP0350956 (Asteltoxin N)

PDB for NP0350956 (Asteltoxin N)

3D PDB for NP0350956 (Asteltoxin N)

SMILES for NP0350956 (Asteltoxin N)

INCHI for NP0350956 (Asteltoxin N)

Structure for NP0350956 (Asteltoxin N)

3D Structure for NP0350956 (Asteltoxin N)