NP-MRD: Showing NP-Card for (1s,2r,4s,5r,6r,7s,9r,12r)-5,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-(benzoyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl pyridine-3-carboxylate (NP0190738)

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Record Information

Version

2.0

Created at

2022-09-04 07:27:57 UTC

Updated at

2022-09-04 07:27:57 UTC

NP-MRD ID

NP0190738

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,4s,5r,6r,7s,9r,12r)-5,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-(benzoyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl pyridine-3-carboxylate

Description

(1s,2r,4s,5r,6r,7s,9r,12r)-5,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-(benzoyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl pyridine-3-carboxylate is found in Monteverdia myrsinoides.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042209272D          

 46 50  0  0  1  0            999 V2000
    4.4057    1.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428    0.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6441    0.7529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3911   -0.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583   -0.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    0.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4112   -0.6432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3064   -1.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -2.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -2.6485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445   -3.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288   -3.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0287   -4.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442   -4.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599   -3.9252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600   -3.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    0.1616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8099    0.4997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9455   -0.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0409   -0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331   -1.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1476   -0.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150    0.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7071    1.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668    1.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585    1.5568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7138    2.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    1.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324    0.7246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0055    1.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6183    1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5397    2.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9115    2.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7209    1.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9873    1.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4443    0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6349    0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582    0.0461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2969   -0.7940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0806   -1.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9495   -1.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3237   -2.2024    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
  6  5  1  6  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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  7 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
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 29 30  1  6  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 32 42  1  0  0  0  0
  6 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
M  END

     RDKit          3D

 85 89  0  0  0  0  0  0  0  0999 V2000
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   -2.0442    0.1625   -0.2619 C   0  0  1  0  0  0  0  0  0  0  0  0
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 16 56  1  0
M  END


  Mrv1652309042209272D          

 46 50  0  0  1  0            999 V2000
    4.4057    1.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0287   -4.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442   -4.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599   -3.9252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600   -3.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    0.1616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8099    0.4997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9455   -0.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0409   -0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331   -1.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1476   -0.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150    0.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7071    1.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668    1.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585    1.5568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7138    2.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    1.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324    0.7246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0055    1.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6183    1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5397    2.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9115    2.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7209    1.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9873    1.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4443    0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6349    0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582    0.0461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2969   -0.7940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0806   -1.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9495   -1.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3237   -2.2024    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
  6  5  1  6  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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  7 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 32 42  1  0  0  0  0
  6 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0190738

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@H](OC(=O)C2=CC=CC=C2)[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@H](C[C@@H]3[C@@H](OC(C)=O)[C@]12OC3(C)C)OC(=O)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H39NO11/c1-19-15-26(44-30(39)23-11-8-7-9-12-23)29(43-22(4)38)33(18-41-20(2)36)27(45-31(40)24-13-10-14-35-17-24)16-25-28(42-21(3)37)34(19,33)46-32(25,5)6/h7-14,17,19,25-29H,15-16,18H2,1-6H3/t19-,25-,26+,27+,28-,29+,33-,34-/m1/s1

> <INCHI_KEY>
POTZRPXUXIFDOH-XMWXEXDLSA-N

> <FORMULA>
C34H39NO11

> <MOLECULAR_WEIGHT>
637.682

> <EXACT_MASS>
637.25231108

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
65.09556618304339

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-(benzoyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl pyridine-3-carboxylate

> <JCHEM_LOGP>
3.2053909899999997

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.240858001922801

> <JCHEM_POLAR_SURFACE_AREA>
153.62

> <JCHEM_REFRACTIVITY>
158.89649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-(benzoyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl pyridine-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       8.224   3.004   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.853   1.383   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.536   1.405   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.197  -0.146   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.642  -0.890   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.277   0.223   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.501  -1.201   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.305  -2.891   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.153  -4.385   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.619  -4.944   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.190  -5.660   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.227  -6.862   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.787  -8.297   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.309  -8.529   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       6.272  -7.327   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       5.712  -5.892   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.906  -1.128   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.147   0.302   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.378   0.933   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.632  -0.504   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.943  -1.294   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.862  -2.791   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.276  -1.329   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.508   1.680   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.187   2.716   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.788   1.877   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.871   3.210   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.201   1.542   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.522   2.906   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.066   4.470   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.074   2.762   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.714   1.353   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.344   2.283   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.487   3.509   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.341   5.128   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      11.888   2.673   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.902   3.832   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.412   3.534   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.910   2.076   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.896   0.917   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.385   1.215   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.829   0.086   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.021  -1.482   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.484  -2.544   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.106  -2.711   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       9.938  -4.111   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   24   42                                             
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    7   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19    6   25   29                                             
CONECT   25   24   26                                                       
CONECT   26   25   18   27   28                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   42                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   32    6   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₉NO₁₁

Average Mass

637.6820 Da

Monoisotopic Mass

637.25231 Da

IUPAC Name

(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-(benzoyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl pyridine-3-carboxylate

Traditional Name

(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-(benzoyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@H](OC(=O)C2=CC=CC=C2)[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@H](C[C@@H]3[C@@H](OC(C)=O)[C@]12OC3(C)C)OC(=O)C1=CC=CN=C1

InChI Identifier

InChI=1S/C34H39NO11/c1-19-15-26(44-30(39)23-11-8-7-9-12-23)29(43-22(4)38)33(18-41-20(2)36)27(45-31(40)24-13-10-14-35-17-24)16-25-28(42-21(3)37)34(19,33)46-32(25,5)6/h7-14,17,19,25-29H,15-16,18H2,1-6H3/t19-,25-,26+,27+,28-,29+,33-,34-/m1/s1

InChI Key

POTZRPXUXIFDOH-XMWXEXDLSA-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
Maytenus myrsinoides	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	3.21	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	153.62 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	158.9 m³·mol⁻¹	ChemAxon
Polarizability	65.1 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,4s,5r,6r,7s,9r,12r)-5,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-(benzoyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl pyridine-3-carboxylate (NP0190738)

MOL for NP0190738 ((1s,2r,4s,5r,6r,7s,9r,12r)-5,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-(benzoyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl pyridine-3-carboxylate)

3D MOL for NP0190738 ((1s,2r,4s,5r,6r,7s,9r,12r)-5,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-(benzoyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl pyridine-3-carboxylate)

3D SDF for NP0190738 ((1s,2r,4s,5r,6r,7s,9r,12r)-5,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-(benzoyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl pyridine-3-carboxylate)

3D-SDF for NP0190738 ((1s,2r,4s,5r,6r,7s,9r,12r)-5,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-(benzoyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl pyridine-3-carboxylate)

PDB for NP0190738 ((1s,2r,4s,5r,6r,7s,9r,12r)-5,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-(benzoyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl pyridine-3-carboxylate)

3D PDB for NP0190738 ((1s,2r,4s,5r,6r,7s,9r,12r)-5,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-(benzoyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl pyridine-3-carboxylate)

SMILES for NP0190738 ((1s,2r,4s,5r,6r,7s,9r,12r)-5,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-(benzoyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl pyridine-3-carboxylate)

INCHI for NP0190738 ((1s,2r,4s,5r,6r,7s,9r,12r)-5,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-(benzoyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl pyridine-3-carboxylate)

Structure for NP0190738 ((1s,2r,4s,5r,6r,7s,9r,12r)-5,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-(benzoyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl pyridine-3-carboxylate)

3D Structure for NP0190738 ((1s,2r,4s,5r,6r,7s,9r,12r)-5,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-(benzoyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl pyridine-3-carboxylate)