NP-MRD: Showing NP-Card for 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 (NP0213817)

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Record Information

Version

2.0

Created at

2022-09-05 12:55:06 UTC

Updated at

2022-09-05 12:55:06 UTC

NP-MRD ID

NP0213817

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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. 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. Alatamine is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251507342D          

 60 65  0  0  0  0            999 V2000
    4.9118    3.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    3.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4884    4.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0488    3.2573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2018    2.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267    1.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    2.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3021    2.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066    1.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003    1.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8294    2.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158    3.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232    4.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    4.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349    4.9365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331    6.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831    6.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2890    7.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    6.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948    5.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833    3.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069    3.9083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701    4.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2451    4.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709    3.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4931    4.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1158    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    3.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478    2.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812    1.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235    1.7008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6316    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3620    0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620   -0.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0115    0.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722   -0.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8765   -0.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6738   -0.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7585   -0.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473    0.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432    1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5142    1.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207    1.1521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536    0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    0.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7087   -0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    0.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    0.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058   -0.4326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084    1.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447    1.4226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8768    0.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8233    1.4196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0821   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765    2.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497    2.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540    2.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
  6 44  1  0  0  0  0
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 46 47  1  0  0  0  0
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 41 50  1  0  0  0  0
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 51 52  2  0  0  0  0
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  6 53  1  0  0  0  0
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 44 58  1  0  0  0  0
 22 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
M  END

     RDKit          3D

105110  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004251507342D          

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    0.2812   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1058   -0.4326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 41 50  1  0  0  0  0
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 22 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0213817

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC12C(OC(C)=O)C(OC(=O)C3=CC=CC=C3)C3OC(=O)C(C)(O)CCC4=NC=CC=C4C(=O)OCC4(C)OC1(C(OC(C)=O)C4C(=O)C2OC(C)=O)C3(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

> <INCHI_KEY>
WLMGYTNCKLQIDI-UHFFFAOYSA-N

> <FORMULA>
C41H45NO18

> <MOLECULAR_WEIGHT>
839.8

> <EXACT_MASS>
839.263663613

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
80.72830562197183

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
0.8888971786666645

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.371439510741759

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.640760592264218

> <JCHEM_PKA_STRONGEST_BASIC>
2.7148634186086325

> <JCHEM_POLAR_SURFACE_AREA>
263.74999999999994

> <JCHEM_REFRACTIVITY>
195.33020000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       9.119   6.252   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.419   6.996   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.243   8.798   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.661   6.103   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.088   4.975   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.970   3.392   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.815   4.597   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.291   3.729   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.159   3.531   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.264   1.607   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.173   5.152   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.949   5.822   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.769   7.925   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.438   9.027   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.809   9.214   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.339  10.360   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.302  11.497   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.769  12.965   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.273  13.295   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.310  12.157   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.844  10.689   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.395   5.886   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.186   7.296   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.798   7.548   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.203   9.333   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.292   6.948   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.552   8.624   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.727   7.965   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.469   5.835   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.116   4.327   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.992   2.706   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       9.377   3.175   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      10.512   1.834   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.009   0.378   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.142  -0.166   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.488   1.250   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.482  -0.178   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.299  -1.780   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.991  -0.965   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.282  -0.927   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.953   0.189   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.517  -0.573   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.208   1.729   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.321   3.093   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.827   2.013   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.239   2.053   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.688   1.357   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.946   1.893   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.133  -0.064   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.363   0.624   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.851   0.974   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       5.787  -0.799   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       5.242   2.449   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       7.158   2.694   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       9.291   1.491   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      11.066   2.522   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       9.666  -0.471   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.636   4.506   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.089   3.905   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       0.292   5.490   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   44   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   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   12   23   58                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31   37                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43   50                                             
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43    6   45   58                                             
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   45   41   51                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51    6   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   44   22   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

Value	Source
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(12),8,10-trien-19-yl benzoic acid	Generator

Chemical Formula

C₄₁H₄₅NO₁₈

Average Mass

839.8000 Da

Monoisotopic Mass

839.26366 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OCC12C(OC(C)=O)C(OC(=O)C3=CC=CC=C3)C3OC(=O)C(C)(O)CCC4=NC=CC=C4C(=O)OCC4(C)OC1(C(OC(C)=O)C4C(=O)C2OC(C)=O)C3(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

InChI Key

WLMGYTNCKLQIDI-UHFFFAOYSA-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
logP	1.88	ALOGPS
logP	0.89	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	10.64	ChemAxon
pKa (Strongest Basic)	2.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	263.75 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	195.33 m³·mol⁻¹	ChemAxon
Polarizability	80.73 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	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

73832294

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 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 (NP0213817)

MOL for NP0213817 (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 NP0213817 (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 NP0213817 (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 NP0213817 (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 NP0213817 (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 NP0213817 (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 NP0213817 (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 NP0213817 (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 NP0213817 (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 NP0213817 (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)