NP-MRD: Showing NP-Card for (1s,14r,17s,23r,24r,25s)-22,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19,21,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate (NP0197992)

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Record Information

Version

2.0

Created at

2022-09-04 16:21:36 UTC

Updated at

2022-09-04 16:21:36 UTC

NP-MRD ID

NP0197992

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,14r,17s,23r,24r,25s)-22,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19,21,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate

Description

Emarginatine E belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. (1s,14r,17s,23r,24r,25s)-22,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19,21,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate is found in Celastrus hindsii and Euonymus laxiflorus. (1s,14r,17s,23r,24r,25s)-22,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19,21,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate was first documented in 2003 (PMID: 12713415). Based on a literature review very few articles have been published on Emarginatine E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042218212D          

 58 63  0  0  1  0            999 V2000
    0.0271    0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5528    0.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316   -0.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672    0.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796   -0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422   -1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179   -0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934    0.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618   -0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4470    0.6624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9994    1.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2403    1.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9798    2.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3039    3.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230    3.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472    4.3907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6180    2.9720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4371    3.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2939    2.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838   -0.6325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1075   -0.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8823    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    0.9548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6832   -0.0869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2252    0.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0813   -1.5293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5484   -2.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3706   -3.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035   -2.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2244   -2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4317   -3.6964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4495   -3.1872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374   -3.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952   -4.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673   -2.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877   -1.8872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1948   -2.5177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4140   -2.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558   -2.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056   -3.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -2.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037   -3.1651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1260   -2.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947   -3.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334   -4.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350   -5.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3174   -1.4618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.0997   -0.9936    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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 13 20  2  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  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
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 42 41  1  6  0  0  0
  6 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
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  6 54  1  0  0  0  0
 54 55  1  0  0  0  0
 42 56  1  0  0  0  0
 21 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  6  0  0  0
M  END

     RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
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    1.5110   -0.0398    0.6126 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.1941    0.3095   -1.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2540    4.4013   -6.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5671   -0.9466   -0.0983 C   0  0  2  0  0  0  0  0  0  0  0  0
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 57103  1  0
 58104  1  0
M  END


  Mrv1652309042218212D          

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    6.9035   -2.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0997   -0.9936    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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 42 41  1  6  0  0  0
  6 42  1  0  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  1  0  0  0  0
 45 47  2  0  0  0  0
 48 43  1  1  0  0  0
 39 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 49 54  1  0  0  0  0
  6 54  1  0  0  0  0
 54 55  1  0  0  0  0
 42 56  1  0  0  0  0
 21 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0197992

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1[C@@H](C)C(=O)O[C@H]2C(OC(=O)C3=CN(C)C(=O)C=C3)C(O)C3(COC(C)=O)C(O)C(OC(C)=O)[C@@H]4[C@@H](OC(C)=O)[C@]3(OC4(C)COC(=O)C3=CC=CN=C13)[C@@]2(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C39H46N2O17/c1-17-18(2)33(48)57-32-28(56-34(49)22-11-12-24(45)41(8)14-22)30(47)38(16-52-19(3)42)29(46)27(54-20(4)43)25-31(55-21(5)44)39(38,37(32,7)51)58-36(25,6)15-53-35(50)23-10-9-13-40-26(17)23/h9-14,17-18,25,27-32,46-47,51H,15-16H2,1-8H3/t17?,18-,25-,27?,28?,29?,30?,31-,32+,36?,37+,38?,39+/m1/s1

> <INCHI_KEY>
LTLNQRCODBLXNO-PAIVEAINSA-N

> <FORMULA>
C39H46N2O17

> <MOLECULAR_WEIGHT>
814.794

> <EXACT_MASS>
814.279648029

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
79.52603919765714

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,14R,17S,23R,24R,25S)-22,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19,21,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

> <JCHEM_LOGP>
-0.9929588403333346

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.245200064807364

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.585589135958305

> <JCHEM_PKA_STRONGEST_BASIC>
2.61183585725897

> <JCHEM_POLAR_SURFACE_AREA>
260.9199999999999

> <JCHEM_REFRACTIVITY>
190.79110000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,14R,17S,23R,24R,25S)-22,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19,21,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       0.051   1.388   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.032   0.129   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.432  -0.592   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.739   0.012   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.069  -1.200   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.306  -2.682   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.447  -1.103   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.841   0.318   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.835  -0.390   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.434   1.237   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.599   2.659   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.182   3.426   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.486   3.948   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.562   5.180   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.167   6.596   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.696   6.780   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.301   8.196   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       8.620   5.548   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      10.149   5.732   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.015   4.132   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.183  -1.181   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.534  -0.331   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.980   0.289   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.530   1.782   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.475  -0.162   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.487   1.096   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.400  -1.418   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.807  -0.628   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.550  -2.975   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      15.085  -2.855   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      15.957  -4.124   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.294  -5.514   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.759  -5.634   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.887  -4.365   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.619  -5.335   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.006  -6.900   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      10.172  -5.949   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.657  -6.407   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.068  -6.183   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.711  -7.731   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.779  -4.726   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.697  -3.523   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.964  -4.700   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.506  -4.179   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.717  -4.591   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.504  -5.612   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.990  -4.651   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.420  -5.908   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.969  -5.135   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.790  -6.499   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.676  -8.149   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.425  -9.528   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.514  -9.354   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       3.889  -3.519   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       2.276  -3.066   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       8.059  -2.729   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.536  -3.238   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       9.519  -1.855   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   42   54                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   13                                                       
CONECT   21    9   22   56                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29   35                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41   48                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41    6   43   56                                             
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   43   39   49                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   49    6   55                                                  
CONECT   55   54                                                            
CONECT   56   42   21   57   58                                             
CONECT   57   56                                                            
CONECT   58   56                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₄₆N₂O₁₇

Average Mass

814.7940 Da

Monoisotopic Mass

814.27965 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1[C@@H](C)C(=O)O[C@H]2C(OC(=O)C3=CN(C)C(=O)C=C3)C(O)C3(COC(C)=O)C(O)C(OC(C)=O)[C@@H]4[C@@H](OC(C)=O)[C@]3(OC4(C)COC(=O)C3=CC=CN=C13)[C@@]2(C)O

InChI Identifier

InChI=1S/C39H46N2O17/c1-17-18(2)33(48)57-32-28(56-34(49)22-11-12-24(45)41(8)14-22)30(47)38(16-52-19(3)42)29(46)27(54-20(4)43)25-31(55-21(5)44)39(38,37(32,7)51)58-36(25,6)15-53-35(50)23-10-9-13-40-26(17)23/h9-14,17-18,25,27-32,46-47,51H,15-16H2,1-8H3/t17?,18-,25-,27?,28?,29?,30?,31-,32+,36?,37+,38?,39+/m1/s1

InChI Key

LTLNQRCODBLXNO-PAIVEAINSA-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
Celastrus hindsii	LOTUS Database	35616633
Euonymus laxiflorus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Not Available

Sub Class

Not Available

Direct Parent

Alkaloids and derivatives

Alternative Parents

Substituents

Evoninate alkaloid
Hexacarboxylic acid or derivatives
Terpene lactone
Sesquiterpenoid
Agarofuran
Pyridine carboxylic acid or derivatives
Pyridine carboxylic acid
Dihydropyridinecarboxylic acid derivative
Pyridinone
Oxepane
Dihydropyridine
Pyridine
Monosaccharide
Hydropyridine
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Lactone
Lactam
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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

C00028242

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

11969750

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kuo YH, Huang HC, Chiou WF, Shi LS, Wu TS, Wu YC: A novel NO-production-inhibiting triterpene and cytotoxicity of known alkaloids from Euonymus laxiflorus. J Nat Prod. 2003 Apr;66(4):554-7. doi: 10.1021/np0203988. [PubMed:12713415 ]
LOTUS database [Link]

Showing NP-Card for (1s,14r,17s,23r,24r,25s)-22,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19,21,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate (NP0197992)

MOL for NP0197992 ((1s,14r,17s,23r,24r,25s)-22,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19,21,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

3D MOL for NP0197992 ((1s,14r,17s,23r,24r,25s)-22,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19,21,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

3D SDF for NP0197992 ((1s,14r,17s,23r,24r,25s)-22,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19,21,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

3D-SDF for NP0197992 ((1s,14r,17s,23r,24r,25s)-22,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19,21,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

PDB for NP0197992 ((1s,14r,17s,23r,24r,25s)-22,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19,21,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

3D PDB for NP0197992 ((1s,14r,17s,23r,24r,25s)-22,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19,21,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

SMILES for NP0197992 ((1s,14r,17s,23r,24r,25s)-22,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19,21,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

INCHI for NP0197992 ((1s,14r,17s,23r,24r,25s)-22,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19,21,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

Structure for NP0197992 ((1s,14r,17s,23r,24r,25s)-22,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19,21,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

3D Structure for NP0197992 ((1s,14r,17s,23r,24r,25s)-22,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19,21,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)