NP-MRD: Showing NP-Card for (2r,3r,5r,6s,8r,10r,17s)-8-ethoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate (NP0228628)

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Record Information

Version

2.0

Created at

2022-09-06 08:21:20 UTC

Updated at

2022-09-06 08:21:21 UTC

NP-MRD ID

NP0228628

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,5r,6s,8r,10r,17s)-8-ethoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate

Description

(2r,3r,5r,6s,8r,10r,17s)-8-ethoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate is found in Aconitum japonicum. Based on a literature review very few articles have been published on DTXSID70906020.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062210212D          

 47 53  0  0  1  0            999 V2000
    3.0046    4.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988    3.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412    3.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442    2.3390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9767    2.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566    3.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    1.9854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4726    2.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585    3.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    1.1274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2350    0.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5622    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    1.0005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2422    1.5380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9124    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082    0.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2330   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1871   -1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0494   -3.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5381    2.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558    1.3283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
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 13 12  1  1  0  0  0
 14 13  1  1  0  0  0
  4 14  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 39  1  6  0  0  0
 27 42  1  0  0  0  0
 42 43  1  0  0  0  0
  4 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 44  1  1  0  0  0
 34 47  1  0  0  0  0
 27 47  1  0  0  0  0
M  END

     RDKit          3D

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  6 54  1  0
 33 78  1  6
 32 77  1  1
 29 73  1  1
 31 74  1  0
 31 75  1  0
 31 76  1  0
 28 72  1  1
 39 86  1  0
 39 87  1  0
 41 88  1  0
 41 89  1  0
 41 90  1  0
 37 84  1  0
 37 85  1  0
 35 79  1  0
 35 80  1  0
 36 81  1  0
 36 82  1  0
 36 83  1  0
 42 91  1  1
 43 92  1  0
 44 93  1  0
 44 94  1  0
 45 95  1  6
 47 96  1  0
 47 97  1  0
 47 98  1  0
M  END


  Mrv1652309062210212D          

 47 53  0  0  1  0            999 V2000
    3.0046    4.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988    3.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412    3.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442    2.3390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9767    2.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566    3.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    1.9854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4726    2.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585    3.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    1.1274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2350    0.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5622    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    1.0005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2422    1.5380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9124    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082    0.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2330   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9693    0.0513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871   -1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8775   -1.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8316   -2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0953   -2.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0494   -3.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131   -3.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049   -2.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508   -1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528    1.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    0.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412   -0.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3167   -1.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452   -0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7446    0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797   -0.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277    1.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118    0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647    0.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365    1.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953    1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    2.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039    3.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    4.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    2.3856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1971    2.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780    2.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3520    2.7753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5381    2.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558    1.3283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 13 12  1  1  0  0  0
 14 13  1  1  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 39  1  6  0  0  0
 27 42  1  0  0  0  0
 42 43  1  0  0  0  0
  4 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 44  1  1  0  0  0
 34 47  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0228628

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCO[C@@]12[C@@H]3[C@@H](C[C@@](O)(C3OC(=O)C3=CC=C(OC)C=C3)[C@@H](OC)C1O)C13[C@H]4C2C(OC)[C@@H]1C(COC)(CN4CC)C(O)CC3OC

> <INCHI_IDENTIFIER>
InChI=1S/C35H51NO11/c1-8-36-16-32(17-41-3)21(37)14-22(43-5)34-20-15-33(40)29(47-31(39)18-10-12-19(42-4)13-11-18)23(20)35(46-9-2,28(38)30(33)45-7)24(27(34)36)25(44-6)26(32)34/h10-13,20-30,37-38,40H,8-9,14-17H2,1-7H3/t20-,21?,22?,23-,24?,25?,26-,27-,28?,29?,30+,32?,33+,34?,35-/m1/s1

> <INCHI_KEY>
MEDAVJUDBOUFMR-YHVPLHCWSA-N

> <FORMULA>
C35H51NO11

> <MOLECULAR_WEIGHT>
661.789

> <EXACT_MASS>
661.346211466

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
70.73000626168626

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,5R,6S,8R,10R,17S)-8-ethoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl 4-methoxybenzoate

> <JCHEM_LOGP>
-0.1420826046666681

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.244219774330055

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.544086260908358

> <JCHEM_PKA_STRONGEST_BASIC>
9.829331773381568

> <JCHEM_POLAR_SURFACE_AREA>
145.61

> <JCHEM_REFRACTIVITY>
168.61619999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,5R,6S,8R,10R,17S)-8-ethoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl 4-methoxybenzoate

> <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       5.609   8.781   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.851   7.441   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.677   6.041   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.869   4.366   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.423   4.762   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.319   6.035   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.624   3.706   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.216   4.297   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.123   5.605   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.192   2.104   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.772   1.595   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.649   0.804   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.183   1.868   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.052   2.871   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.303   1.578   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.415   0.286   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.768  -0.599   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.143   0.096   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.683  -2.137   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.971  -2.979   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.886  -4.517   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.511  -5.212   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.426  -6.749   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.051  -7.444   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.222  -4.369   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.308  -2.831   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.645   2.606   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.918   1.031   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.370  -0.653   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.324  -2.265   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.884  -0.136   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.390   0.338   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.522  -0.994   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.985   1.881   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.582   1.171   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.174   1.474   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.681   2.928   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.365   3.341   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       1.449   4.628   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       0.754   6.425   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.074   8.037   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.007   4.453   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.101   4.766   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.199   4.135   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.657   5.181   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.004   5.399   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.344   2.480   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   14   43                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   12   15                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   27                                                  
CONECT   14   13    4   15                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26                                                       
CONECT   26   25   19                                                       
CONECT   27   13   28   42   47                                             
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   38   47                                             
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   34   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   27   43                                                  
CONECT   43   42    4   44                                                  
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   34   27                                                  
MASTER        0    0    0    0    0    0    0    0   47    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₁NO₁₁

Average Mass

661.7890 Da

Monoisotopic Mass

661.34621 Da

IUPAC Name

(2R,3R,5R,6S,8R,10R,17S)-8-ethoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl 4-methoxybenzoate

Traditional Name

(2R,3R,5R,6S,8R,10R,17S)-8-ethoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl 4-methoxybenzoate

CAS Registry Number

Not Available

SMILES

CCO[C@@]12[C@@H]3[C@@H](C[C@@](O)(C3OC(=O)C3=CC=C(OC)C=C3)[C@@H](OC)C1O)C13[C@H]4C2C(OC)[C@@H]1C(COC)(CN4CC)C(O)CC3OC

InChI Identifier

InChI=1S/C35H51NO11/c1-8-36-16-32(17-41-3)21(37)14-22(43-5)34-20-15-33(40)29(47-31(39)18-10-12-19(42-4)13-11-18)23(20)35(46-9-2,28(38)30(33)45-7)24(27(34)36)25(44-6)26(32)34/h10-13,20-30,37-38,40H,8-9,14-17H2,1-7H3/t20-,21?,22?,23-,24?,25?,26-,27-,28?,29?,30+,32?,33+,34?,35-/m1/s1

InChI Key

MEDAVJUDBOUFMR-YHVPLHCWSA-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
Aconitum japonicum	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	-0.14	ChemAxon
pKa (Strongest Acidic)	12.54	ChemAxon
pKa (Strongest Basic)	9.83	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	145.61 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	168.62 m³·mol⁻¹	ChemAxon
Polarizability	70.73 Å³	ChemAxon
Number of Rings	7	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

138396619

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,5r,6s,8r,10r,17s)-8-ethoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate (NP0228628)

MOL for NP0228628 ((2r,3r,5r,6s,8r,10r,17s)-8-ethoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

3D MOL for NP0228628 ((2r,3r,5r,6s,8r,10r,17s)-8-ethoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

3D SDF for NP0228628 ((2r,3r,5r,6s,8r,10r,17s)-8-ethoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

3D-SDF for NP0228628 ((2r,3r,5r,6s,8r,10r,17s)-8-ethoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

PDB for NP0228628 ((2r,3r,5r,6s,8r,10r,17s)-8-ethoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

3D PDB for NP0228628 ((2r,3r,5r,6s,8r,10r,17s)-8-ethoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

SMILES for NP0228628 ((2r,3r,5r,6s,8r,10r,17s)-8-ethoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

INCHI for NP0228628 ((2r,3r,5r,6s,8r,10r,17s)-8-ethoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

Structure for NP0228628 ((2r,3r,5r,6s,8r,10r,17s)-8-ethoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

3D Structure for NP0228628 ((2r,3r,5r,6s,8r,10r,17s)-8-ethoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)