NP-MRD: Showing NP-Card for (1s,3r,15r,18s,19r,20r,21s,22s,24r,25r,26s)-20,22,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate (NP0235965)

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Record Information

Version

2.0

Created at

2022-09-06 18:44:58 UTC

Updated at

2022-09-06 18:44:58 UTC

NP-MRD ID

NP0235965

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3r,15r,18s,19r,20r,21s,22s,24r,25r,26s)-20,22,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate

Description

Alatamine belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. (1s,3r,15r,18s,19r,20r,21s,22s,24r,25r,26s)-20,22,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate is found in Euonymus alatus. (1s,3r,15r,18s,19r,20r,21s,22s,24r,25r,26s)-20,22,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate was first documented in 2004 (PMID: 14738378). Based on a literature review very few articles have been published on alatamine (PMID: 26863576).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062220452D          

 60 65  0  0  1  0            999 V2000
    4.3011   -1.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553   -0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800   -1.6566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982    0.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212    0.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    0.8087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0482    0.5696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4272   -0.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610   -2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062   -2.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6633    1.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208    0.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235    1.9675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7220    1.7926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6291    1.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9294    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0258    1.6830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2230    2.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    2.7399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8047    3.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627    3.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148    3.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1797    2.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3237    1.1906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 12  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  1  0  0  0
 36 39  1  0  0  0  0
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 47 52  1  0  0  0  0
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  6 53  1  0  0  0  0
 53 54  1  1  0  0  0
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 42 58  1  0  0  0  0
 20 58  1  0  0  0  0
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 58 60  1  6  0  0  0
M  END

     RDKit          3D

105110  0  0  0  0  0  0  0  0999 V2000
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 59103  1  0
 59104  1  0
 60105  1  0
M  END


  Mrv1652309062220452D          

 60 65  0  0  1  0            999 V2000
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    0.4044   -0.3826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2604    0.3852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1598    0.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3397    1.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 12  1  6  0  0  0
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 15 16  1  1  0  0  0
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  6 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  1  0  0  0
 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 42 41  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 47 52  1  0  0  0  0
 43 53  1  0  0  0  0
  6 53  1  0  0  0  0
 53 54  1  1  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
 42 58  1  0  0  0  0
 20 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0235965

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@@]12[C@@H](OC(C)=O)[C@@H](OC(=O)C3=CC=CC=C3)[C@@H]3OC(=O)[C@](C)(O)CCC4=NC=CC=C4C(=O)OC[C@]4(C)O[C@@]1([C@H](OC(C)=O)[C@H]4C(=O)[C@H]2OC(C)=O)[C@@]3(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C41H45NO18/c1-20(43)53-19-40-31(56-22(3)45)28(47)27-30(55-21(2)44)41(40)39(7,52)32(29(33(40)57-23(4)46)58-34(48)24-12-9-8-10-13-24)59-36(50)37(5,51)16-15-26-25(14-11-17-42-26)35(49)54-18-38(27,6)60-41/h8-14,17,27,29-33,51-52H,15-16,18-19H2,1-7H3/t27-,29+,30-,31-,32+,33+,37-,38+,39+,40-,41+/m1/s1

> <INCHI_KEY>
WLMGYTNCKLQIDI-BLKXGXPVSA-N

> <FORMULA>
C41H45NO18

> <MOLECULAR_WEIGHT>
839.8

> <EXACT_MASS>
839.263663613

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
81.55793655649508

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,15R,18S,19R,20R,21S,22S,24R,25R,26S)-20,22,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-19-yl benzoate

> <JCHEM_LOGP>
0.8888971786666645

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.371439510741759

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.640760592264217

> <JCHEM_PKA_STRONGEST_BASIC>
2.7148634186086325

> <JCHEM_POLAR_SURFACE_AREA>
263.74999999999994

> <JCHEM_REFRACTIVITY>
195.33019999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,15R,18S,19R,20R,21S,22S,24R,25R,26S)-20,22,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-19-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       8.029  -2.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.450  -1.384   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.869  -3.092   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.850   0.015   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.213   0.263   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.253   1.510   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.823   1.063   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.531  -1.055   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.854  -3.026   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.274  -3.902   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.558  -4.423   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.972   2.150   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.759   1.859   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.151   3.673   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.214   3.346   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.908   3.221   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.216   3.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.335   2.933   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.979   5.012   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.915   3.142   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.283   4.802   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.922   5.114   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.369   6.671   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.344   5.903   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.934   5.852   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.802   4.512   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.262   5.410   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.189   2.954   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.669   3.380   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.778   2.312   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.408   0.817   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       8.928   0.391   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       7.819   1.459   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.802   0.118   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.370  -0.654   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.724  -0.779   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.872  -2.528   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.727  -2.237   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.239   0.065   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.755  -0.714   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.906   1.393   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.604   2.222   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.486   0.719   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.165   0.906   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.799   1.103   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.367   2.594   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.840  -0.171   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.545  -1.682   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.707  -2.693   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.164  -2.192   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.458  -0.680   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.296   0.330   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.005   0.299   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       0.208  -1.603   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -0.750  -3.097   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -0.417  -4.692   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -1.995  -4.105   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       0.366   3.421   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.225   3.898   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -0.084   5.022   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   20   53                                             
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   22                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15    6   21   58                                             
CONECT   21   20   22                                                       
CONECT   22   21   14   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   58                                                  
CONECT   43   42   44   53                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   47                                                       
CONECT   53   43    6   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   42   20   59   60                                             
CONECT   59   58                                                            
CONECT   60   58                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₄₅NO₁₈

Average Mass

839.8000 Da

Monoisotopic Mass

839.26366 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@@]12[C@@H](OC(C)=O)[C@@H](OC(=O)C3=CC=CC=C3)[C@@H]3OC(=O)[C@](C)(O)CCC4=NC=CC=C4C(=O)OC[C@]4(C)O[C@@]1([C@H](OC(C)=O)[C@H]4C(=O)[C@H]2OC(C)=O)[C@@]3(C)O

InChI Identifier

InChI=1S/C41H45NO18/c1-20(43)53-19-40-31(56-22(3)45)28(47)27-30(55-21(2)44)41(40)39(7,52)32(29(33(40)57-23(4)46)58-34(48)24-12-9-8-10-13-24)59-36(50)37(5,51)16-15-26-25(14-11-17-42-26)35(49)54-18-38(27,6)60-41/h8-14,17,27,29-33,51-52H,15-16,18-19H2,1-7H3/t27-,29+,30-,31-,32+,33+,37-,38+,39+,40-,41+/m1/s1

InChI Key

WLMGYTNCKLQIDI-BLKXGXPVSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Euonymus alatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Agarofuran
Sesquiterpenoid
Benzoate ester
Pyridine carboxylic acid
Benzoic acid or derivatives
Benzoyl
Alpha-acyloxy ketone
Oxepane
Monocyclic benzene moiety
Benzenoid
Pyridine
Monosaccharide
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Heteroaromatic compound
Carboxylic acid ester
Ketone
Lactone
Azacycle
Ether
Dialkyl ether
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Alcohol
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00013119

Chemspider ID

65047932

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102004797

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nunez MJ, Guadano A, Jimenez IA, Ravelo AG, Gonzalez-Coloma A, Bazzocchi IL: Insecticidal sesquiterpene pyridine alkaloids from Maytenus chiapensis. J Nat Prod. 2004 Jan;67(1):14-8. doi: 10.1021/np030347q. [PubMed:14738378 ]
Zhao C, Meng F, Geng L, Zhao X, Zhou H, Zhang Y, Qin S: Cardiac-protective effects and the possible mechanisms of alatamine during acute myocardial ischemia. Can J Physiol Pharmacol. 2016 Apr;94(4):433-40. doi: 10.1139/cjpp-2015-0246. Epub 2015 Oct 8. [PubMed:26863576 ]
LOTUS database [Link]

Showing NP-Card for (1s,3r,15r,18s,19r,20r,21s,22s,24r,25r,26s)-20,22,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate (NP0235965)

MOL for NP0235965 ((1s,3r,15r,18s,19r,20r,21s,22s,24r,25r,26s)-20,22,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate)

3D MOL for NP0235965 ((1s,3r,15r,18s,19r,20r,21s,22s,24r,25r,26s)-20,22,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate)

3D SDF for NP0235965 ((1s,3r,15r,18s,19r,20r,21s,22s,24r,25r,26s)-20,22,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate)

3D-SDF for NP0235965 ((1s,3r,15r,18s,19r,20r,21s,22s,24r,25r,26s)-20,22,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate)

PDB for NP0235965 ((1s,3r,15r,18s,19r,20r,21s,22s,24r,25r,26s)-20,22,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate)

3D PDB for NP0235965 ((1s,3r,15r,18s,19r,20r,21s,22s,24r,25r,26s)-20,22,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate)

SMILES for NP0235965 ((1s,3r,15r,18s,19r,20r,21s,22s,24r,25r,26s)-20,22,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate)

INCHI for NP0235965 ((1s,3r,15r,18s,19r,20r,21s,22s,24r,25r,26s)-20,22,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate)

Structure for NP0235965 ((1s,3r,15r,18s,19r,20r,21s,22s,24r,25r,26s)-20,22,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate)

3D Structure for NP0235965 ((1s,3r,15r,18s,19r,20r,21s,22s,24r,25r,26s)-20,22,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate)