NP-MRD: Showing NP-Card for Hymenosetin (NP0012510)

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Record Information

Version

2.0

Created at

2021-01-05 21:52:50 UTC

Updated at

2021-07-15 17:11:58 UTC

NP-MRD ID

NP0012510

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hymenosetin

Provided By

NPAtlas

Description

Hymenosetin is found in Hymenoscyphus and Hymenoscyphus fraxineus. Hymenosetin was first documented in 2014 (PMID: 24529574). Based on a literature review very few articles have been published on Hymenosetin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117093D          

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  Mrv1652306242117093D          

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    6.2800   -0.0904    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068   -1.2821    0.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778   -0.2611   -1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -0.8531   -2.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1526   -2.3072    3.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747   -2.9794    2.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8329   -3.2701    1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694   -0.0672    2.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494    1.8501    1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8439    0.5709   -0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4058    1.6330    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9588    3.3109   -0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090    2.3493   -2.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667    2.8884   -2.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3072    1.1405   -2.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1392    3.9679    0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5907    3.9269   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    2.4465   -0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3311    2.7522    1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962    0.6697   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653   -0.7652    2.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782   -0.5946    2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325    0.8509    2.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896   -0.9967   -2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5740    2.1550    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0079    0.5354   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4526   -1.6320   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8828   -0.7741    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8461    0.4003   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8683    0.7404    1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3255   -0.7115    1.7526 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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 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
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 15  4  1  0  0  0  0
 27 19  1  0  0  0  0
 14  8  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  1  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 39  1  1  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 42  1  6  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 50  1  6  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 18 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  6  0  0  0
 24 57  1  6  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012510

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O\C(=C1\C(=O)N([H])[C@]([H])(C1=O)[C@]([H])(O[H])C([H])([H])[H])[C@]1(C([H])([H])[H])[C@]([H])(C(\[H])=C(/[H])C([H])([H])[H])C(=C([H])[C@]2([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H33NO4/c1-6-7-16-13(3)11-15-10-12(2)8-9-17(15)23(16,5)21(27)18-20(26)19(14(4)25)24-22(18)28/h6-7,11-12,14-17,19,25,27H,8-10H2,1-5H3,(H,24,28)/b7-6+,21-18+/t12-,14-,15+,16-,17-,19+,23-/m1/s1

> <INCHI_KEY>
SAVBYHHROQZLEY-IONFRVELSA-N

> <FORMULA>
C23H33NO4

> <MOLECULAR_WEIGHT>
387.52

> <EXACT_MASS>
387.240958547

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
43.25309284946924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E,5S)-3-{[(1S,2R,4aS,6R,8aR)-1,3,6-trimethyl-2-[(1E)-prop-1-en-1-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl](hydroxy)methylidene}-5-[(1R)-1-hydroxyethyl]pyrrolidine-2,4-dione

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
3.1058538489999994

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.423829079060363

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.706878153167888

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9501342605547499

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
112.03569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5S)-3-{[(1S,2R,4aS,6R,8aR)-1,3,6-trimethyl-2-[(1E)-prop-1-en-1-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl](hydroxy)methylidene}-5-[(1R)-1-hydroxyethyl]pyrrolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 63  0  0  0  0  0  0  0  0999 V2000
   -1.9694   -3.3832   -2.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985   -2.9414   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6324   -1.7152   -0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -1.3656    0.5984 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0640   -1.3134    1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052   -2.5152    2.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796   -0.1803    1.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3589    1.0116    1.0952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5336    1.4165    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1242    2.5482   -0.6449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0472    2.1931   -2.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837    3.2760   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084    2.3734    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521    0.9462    0.2217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1385   -0.0740    0.5996 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2255   -0.0952    2.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206   -0.4259   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539   -1.3727   -1.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347    0.0792   -0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6356    1.0604    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1346    1.6333    1.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054    1.3370   -0.0588 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526    0.2366   -0.9273 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0689   -0.7970   -0.0946 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2800   -0.0904    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068   -1.2821    0.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778   -0.2611   -1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -0.8531   -2.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583   -4.3810   -2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6538   -2.6445   -2.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115   -3.6298   -3.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649   -3.6264   -0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837   -1.1092   -1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923   -2.1449    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526   -2.3072    3.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747   -2.9794    2.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8329   -3.2701    1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694   -0.0672    2.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494    1.8501    1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8439    0.5709   -0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4058    1.6330    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9588    3.3109   -0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090    2.3493   -2.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667    2.8884   -2.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3072    1.1405   -2.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1392    3.9679    0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5907    3.9269   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    2.4465   -0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3311    2.7522    1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962    0.6697   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653   -0.7652    2.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782   -0.5946    2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325    0.8509    2.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896   -0.9967   -2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5740    2.1550    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0079    0.5354   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4526   -1.6320   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8828   -0.7741    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8461    0.4003   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8683    0.7404    1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3255   -0.7115    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  6
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 23 27  1  0
 27 28  2  0
 15  4  1  0
 27 19  1  0
 14  8  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  4 34  1  1
  6 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  1
  9 40  1  0
  9 41  1  0
 10 42  1  6
 11 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  6
 16 51  1  0
 16 52  1  0
 16 53  1  0
 18 54  1  0
 22 55  1  0
 23 56  1  6
 24 57  1  6
 25 58  1  0
 25 59  1  0
 25 60  1  0
 26 61  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      -1.969  -3.383  -2.468  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.399  -2.941  -1.190  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.632  -1.715  -0.661  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.031  -1.366   0.598  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.064  -1.313   1.632  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.405  -2.515   2.414  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.680  -0.180   1.850  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.359   1.012   1.095  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.534   1.417   0.240  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.124   2.548  -0.645  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.047   2.193  -2.094  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.884   3.276  -0.229  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.708   2.373   0.082  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.152   0.946   0.222  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.139  -0.074   0.600  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.226  -0.095   2.052  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.821  -0.426  -0.413  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.554  -1.373  -1.459  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.035   0.079  -0.505  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.636   1.060   0.354  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.135   1.633   1.314  0.00  0.00           O+0
HETATM   22  N   UNK     0       4.005   1.337  -0.059  0.00  0.00           N+0
HETATM   23  C   UNK     0       4.353   0.237  -0.927  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.069  -0.797  -0.095  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.280  -0.090   0.519  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.307  -1.282   0.941  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.078  -0.261  -1.491  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.879  -0.853  -2.576  0.00  0.00           O+0
HETATM   29  H   UNK     0      -2.458  -4.381  -2.282  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.654  -2.644  -2.890  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.111  -3.630  -3.158  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.765  -3.626  -0.646  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.284  -1.109  -1.279  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.292  -2.145   0.911  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.153  -2.307   3.208  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.475  -2.979   2.805  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.833  -3.270   1.698  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.469  -0.067   2.612  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.249   1.850   1.849  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.844   0.571  -0.432  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.406   1.633   0.885  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.959   3.311  -0.552  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.009   2.349  -2.449  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.667   2.888  -2.731  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.307   1.141  -2.320  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.139   3.968   0.593  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.591   3.927  -1.091  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.051   2.446  -0.699  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.331   2.752   1.080  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.496   0.670  -0.821  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.465  -0.765   2.686  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.178  -0.595   2.247  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.033   0.851   2.602  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.490  -0.997  -2.381  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.574   2.155   0.229  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.008   0.535  -1.760  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.453  -1.632  -0.720  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.883  -0.774   1.122  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.846   0.400  -0.308  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.868   0.740   1.139  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.325  -0.712   1.753  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3   32                                                  
CONECT    3    2    4   33                                                  
CONECT    4    3    5   15   34                                             
CONECT    5    4    6    7                                                  
CONECT    6    5   35   36   37                                             
CONECT    7    5    8   38                                                  
CONECT    8    7    9   14   39                                             
CONECT    9    8   10   40   41                                             
CONECT   10    9   11   12   42                                             
CONECT   11   10   43   44   45                                             
CONECT   12   10   13   46   47                                             
CONECT   13   12   14   48   49                                             
CONECT   14   13   15    8   50                                             
CONECT   15   14   16   17    4                                             
CONECT   16   15   51   52   53                                             
CONECT   17   15   18   19                                                  
CONECT   18   17   54                                                       
CONECT   19   17   20   27                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   55                                                  
CONECT   23   22   24   27   56                                             
CONECT   24   23   25   26   57                                             
CONECT   25   24   58   59   60                                             
CONECT   26   24   61                                                       
CONECT   27   23   28   19                                                  
CONECT   28   27                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    6                                                            
CONECT   36    6                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40    9                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   18                                                            
CONECT   55   22                                                            
CONECT   56   23                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   25                                                            
CONECT   61   26                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  126    0
END

RDKit          3D

61 63  0  0  0  0  0  0  0  0999 V2000
   -1.9694   -3.3832   -2.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985   -2.9414   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6324   -1.7152   -0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -1.3656    0.5984 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0640   -1.3134    1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052   -2.5152    2.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796   -0.1803    1.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3589    1.0116    1.0952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5336    1.4165    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1242    2.5482   -0.6449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0472    2.1931   -2.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837    3.2760   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084    2.3734    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521    0.9462    0.2217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1385   -0.0740    0.5996 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2255   -0.0952    2.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206   -0.4259   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539   -1.3727   -1.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347    0.0792   -0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6356    1.0604    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1346    1.6333    1.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054    1.3370   -0.0588 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526    0.2366   -0.9273 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0689   -0.7970   -0.0946 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2800   -0.0904    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068   -1.2821    0.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778   -0.2611   -1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -0.8531   -2.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583   -4.3810   -2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6538   -2.6445   -2.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115   -3.6298   -3.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649   -3.6264   -0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837   -1.1092   -1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923   -2.1449    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526   -2.3072    3.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747   -2.9794    2.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8329   -3.2701    1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694   -0.0672    2.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494    1.8501    1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8439    0.5709   -0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4058    1.6330    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9588    3.3109   -0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090    2.3493   -2.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667    2.8884   -2.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3072    1.1405   -2.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1392    3.9679    0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5907    3.9269   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    2.4465   -0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3311    2.7522    1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962    0.6697   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653   -0.7652    2.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782   -0.5946    2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325    0.8509    2.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896   -0.9967   -2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5740    2.1550    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0079    0.5354   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4526   -1.6320   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8828   -0.7741    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8461    0.4003   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8683    0.7404    1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3255   -0.7115    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  6
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 23 27  1  0
 27 28  2  0
 15  4  1  0
 27 19  1  0
 14  8  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  4 34  1  1
  6 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  1
  9 40  1  0
  9 41  1  0
 10 42  1  6
 11 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  6
 16 51  1  0
 16 52  1  0
 16 53  1  0
 18 54  1  0
 22 55  1  0
 23 56  1  6
 24 57  1  6
 25 58  1  0
 25 59  1  0
 25 60  1  0
 26 61  1  0
M  END

View in JSmol View NMR Assignments View DFT Assignments 3D Conformers

Synonyms

Value	Source
3-Decalinoyltetramic acid	MeSH

Chemical Formula

C₂₃H₃₃NO₄

Average Mass

387.5200 Da

Monoisotopic Mass

387.24096 Da

IUPAC Name

(3E,5S)-3-{[(1S,2R,4aS,6R,8aR)-1,3,6-trimethyl-2-[(1E)-prop-1-en-1-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl](hydroxy)methylidene}-5-[(1R)-1-hydroxyethyl]pyrrolidine-2,4-dione

Traditional Name

(3E,5S)-3-{[(1S,2R,4aS,6R,8aR)-1,3,6-trimethyl-2-[(1E)-prop-1-en-1-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl](hydroxy)methylidene}-5-[(1R)-1-hydroxyethyl]pyrrolidine-2,4-dione

CAS Registry Number

Not Available

SMILES

C\C=C\[C@@H]1C(C)=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(\O)=C1/C(=O)N[C@@H]([C@@H](C)O)C1=O

InChI Identifier

InChI=1S/C23H33NO4/c1-6-7-16-13(3)11-15-10-12(2)8-9-17(15)23(16,5)21(27)18-20(26)19(14(4)25)24-22(18)28/h6-7,11-12,14-17,19,25,27H,8-10H2,1-5H3,(H,24,28)/b7-6+,21-18+/t12-,14-,15+,16-,17-,19+,23-/m1/s1

InChI Key

SAVBYHHROQZLEY-IONFRVELSA-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
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Hymenoscyphus	NPAtlas	24529574
Hymenoscyphus fraxineus	LOTUS Database	35616633

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	2.84	ALOGPS
logP	3.11	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.71	ChemAxon
pKa (Strongest Basic)	-0.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	112.04 m³·mol⁻¹	ChemAxon
Polarizability	43.25 Å³	ChemAxon
Number of Rings	3	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

NPAtlas ID

NPA013365

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58809740

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76900285

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Halecker S, Surup F, Kuhnert E, Mohr KI, Brock NL, Dickschat JS, Junker C, Schulz B, Stadler M: Hymenosetin, a 3-decalinoyltetramic acid antibiotic from cultures of the ash dieback pathogen, Hymenoscyphus pseudoalbidus. Phytochemistry. 2014 Apr;100:86-91. doi: 10.1016/j.phytochem.2014.01.018. Epub 2014 Feb 12. [PubMed:24529574 ]

Showing NP-Card for Hymenosetin (NP0012510)

MOL for NP0012510 (Hymenosetin)

3D MOL for NP0012510 (Hymenosetin)

3D SDF for NP0012510 (Hymenosetin)

3D-SDF for NP0012510 (Hymenosetin)

PDB for NP0012510 (Hymenosetin)

3D PDB for NP0012510 (Hymenosetin)

SMILES for NP0012510 (Hymenosetin)

INCHI for NP0012510 (Hymenosetin)

Structure for NP0012510 (Hymenosetin)

3D Structure for NP0012510 (Hymenosetin)