NP-MRD: Showing NP-Card for (-)-(A-b)-14alpha-cinnamoyloxy-N-ethyl-1alpha,8beta,15alpha-trihydroxy-6a+ (NP0036786)

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Record Information

Version

2.0

Created at

2021-06-20 19:52:06 UTC

Updated at

2021-06-30 00:08:37 UTC

NP-MRD ID

NP0036786

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-(A-b)-14alpha-cinnamoyloxy-N-ethyl-1alpha,8beta,15alpha-trihydroxy-6a+

Provided By

JEOL Database JEOL Logo

Description

(-)-(A-b)-14alpha-cinnamoyloxy-N-ethyl-1alpha,8beta,15alpha-trihydroxy-6a+ is found in Aconitum carmichaelii. (-)-(A-b)-14alpha-cinnamoyloxy-N-ethyl-1alpha,8beta,15alpha-trihydroxy-6a+ was first documented in 2012 (Jiang, B., et al.). Based on a literature review very few articles have been published on (1S,2R,3R,4S,5S,6R,7S,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-7,8,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-4-yl (2E)-3-phenylprop-2-enoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121523D          

 87 93  0  0  0  0            999 V2000
   -5.9276    1.6117    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5929    1.1494   -0.0825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5998    0.8348    0.9596 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0095   -0.3280    1.7842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8921   -0.8891    2.7173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3093   -2.2906    3.2488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2266   -2.8829    3.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455   -4.1961    4.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081   -0.0159    3.9844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4426    1.4329    3.6764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3010    1.6129    2.6862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4153    2.9564    2.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819    0.5900    1.5060 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2788    0.7072    0.8851 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7303    2.1296    0.4409 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.0248    2.9080    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6677    0.5810   -0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 87 93  0  0  0  0  0  0  0  0999 V2000
   -5.9276    1.6117    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5929    1.1494   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5998    0.8348    0.9596 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202121523D          

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M  END
> <DATABASE_ID>
NP0036786

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])OC([H])([H])[H])C([H])([H])N(C([H])([H])C([H])([H])[H])[C@]3([H])[C@]4([H])[C@]([H])(OC([H])([H])[H])[C@@]2([H])[C@]13[C@]1([H])C([H])([H])[C@@]2([H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]1([H])[C@]4(O[H])[C@@]([H])(O[H])[C@]2([H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H45NO8/c1-5-34-16-31(17-39-2)14-13-21(35)32-20-15-19-25(42-22(36)12-11-18-9-7-6-8-10-18)23(20)33(38,30(37)26(19)40-3)24(29(32)34)27(41-4)28(31)32/h6-12,19-21,23-30,35,37-38H,5,13-17H2,1-4H3/b12-11+/t19-,20+,21-,23+,24-,25-,26+,27-,28+,29+,30-,31-,32-,33+/m0/s1

> <INCHI_KEY>
QOGWOUPRWJWDGB-BFMKLUJDSA-N

> <FORMULA>
C33H45NO8

> <MOLECULAR_WEIGHT>
583.722

> <EXACT_MASS>
583.314517413

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
63.90528533745229

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4S,5S,6R,7S,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-7,8,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl (2E)-3-phenylprop-2-enoate

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.0258114833333338

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.056549575428434

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.78183315917094

> <JCHEM_PKA_STRONGEST_BASIC>
9.50709424302274

> <JCHEM_POLAR_SURFACE_AREA>
117.92000000000002

> <JCHEM_REFRACTIVITY>
154.9339

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4S,5S,6R,7S,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-7,8,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 93  0  0  0  0  0  0  0  0999 V2000
   -5.9276    1.6117    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5929    1.1494   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5998    0.8348    0.9596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095   -0.3280    1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8921   -0.8891    2.7173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3093   -2.2906    3.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266   -2.8829    3.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455   -4.1961    4.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081   -0.0159    3.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    1.4329    3.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010    1.6129    2.6862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4153    2.9564    2.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819    0.5900    1.5060 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2788    0.7072    0.8851 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7303    2.1296    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    2.0104   -1.0185 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7779    0.5983   -1.0108 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1276    0.1556   -2.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731   -0.9780   -2.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131   -1.5971   -1.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0724   -1.3326   -3.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -2.4325   -4.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0307   -2.8634   -5.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2464   -3.4971   -5.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5263   -3.9454   -7.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5882   -3.7749   -8.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686   -3.1616   -7.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0886   -2.7127   -6.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110   -0.1620   -0.3602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6078   -0.2998   -1.3058 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4366   -1.5329   -2.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415    0.8216   -2.3846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9747    1.0191   -2.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204    2.1703   -1.9629 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3549    2.8401   -3.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356    4.2550   -3.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134   -0.4959   -0.4797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6642   -1.6371    0.5519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6933   -2.6199    0.4965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344   -3.5492   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502   -0.8878    1.9196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2315    0.7507    0.3882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7890    2.4402    1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4523    0.8016    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8570   -0.0331    2.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6369   -2.9722    2.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1660   -2.1866    3.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927   -4.5879    4.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303   -4.8517    3.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192   -4.1791    5.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6022   -0.0716    4.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8783   -0.4040    4.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1985    1.9678    4.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609    1.9204    3.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    1.5623    3.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051    3.0290    1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730    0.3958    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5719    2.4438    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248    2.9080    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737    2.7466   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677    0.5810   -0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444   -0.6663   -4.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982   -3.0563   -3.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9919   -3.6412   -4.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4762   -4.4290   -7.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049   -4.1251   -9.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307   -3.0376   -8.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213   -2.2569   -6.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794   -1.1485   -0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1498   -1.5504   -2.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0984    0.4642   -3.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927    1.7077   -3.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992    2.7904   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681    4.5421   -2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497    4.6723   -4.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5461    4.6678   -2.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418   -0.7456   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241   -2.1733    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5673   -4.0565   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237   -4.3010   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411   -3.0556   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -1.3226    2.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555    1.6777   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
 28 23  1  0
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 23 24  2  0
 25 26  2  0
 41 13  1  0
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  5 41  1  0
 29 30  1  0
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 14 29  1  0
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 15 14  1  0
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 19 20  2  0
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 37 42  1  0
 17 18  1  0
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 35 36  1  0
 24 25  1  0
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 14 61  1  1
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  5  6  1  1
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 22 67  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.928   1.612   0.493  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.593   1.149  -0.083  0.00  0.00           C+0
HETATM    3  N   UNK     0      -3.600   0.835   0.960  0.00  0.00           N+0
HETATM    4  C   UNK     0      -4.010  -0.328   1.784  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.892  -0.889   2.717  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.309  -2.291   3.249  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.227  -2.883   3.973  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.546  -4.196   4.412  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.708  -0.016   3.984  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.443   1.433   3.676  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.301   1.613   2.686  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.415   2.956   2.210  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.182   0.590   1.506  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.279   0.707   0.885  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.730   2.130   0.441  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.198   2.010  -1.018  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.778   0.598  -1.011  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.128   0.156  -2.317  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.873  -0.978  -2.359  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.313  -1.597  -1.405  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.072  -1.333  -3.778  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.769  -2.433  -4.101  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.031  -2.863  -5.481  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.246  -3.497  -5.771  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.526  -3.945  -7.064  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.588  -3.775  -8.079  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.369  -3.162  -7.801  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.089  -2.713  -6.508  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.611  -0.162  -0.360  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.608  -0.300  -1.306  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.437  -1.533  -2.051  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.642   0.822  -2.385  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.975   1.019  -2.879  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.020   2.170  -1.963  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.355   2.840  -3.186  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.436   4.255  -3.049  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.913  -0.496  -0.480  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.664  -1.637   0.552  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.693  -2.620   0.497  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.534  -3.549  -0.568  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.550  -0.888   1.920  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.232   0.751   0.388  0.00  0.00           C+0
HETATM   43  H   UNK     0      -5.789   2.440   1.195  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.579   1.963  -0.315  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.452   0.802   1.008  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.759   0.295  -0.749  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.216   1.971  -0.705  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.396  -1.119   1.132  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.857  -0.033   2.416  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.637  -2.972   2.462  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.166  -2.187   3.928  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.693  -4.588   4.973  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.730  -4.852   3.556  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.419  -4.179   5.071  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.602  -0.072   4.619  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.878  -0.404   4.590  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.199   1.968   4.604  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.361   1.920   3.327  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.369   1.562   3.264  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.305   3.029   1.814  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.973   0.396   1.680  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.572   2.444   1.072  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.025   2.908   0.516  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.974   2.747  -1.250  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.668   0.581  -0.365  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.644  -0.666  -4.516  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.198  -3.056  -3.319  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.992  -3.641  -4.991  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.476  -4.429  -7.276  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.805  -4.125  -9.085  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.631  -3.038  -8.590  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.121  -2.257  -6.313  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.979  -1.149  -0.058  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.150  -1.550  -2.718  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.098   0.464  -3.270  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.893   1.708  -3.568  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.799   2.790  -1.505  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.168   4.542  -2.290  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.750   4.672  -4.009  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.546   4.668  -2.798  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.742  -0.746  -1.151  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.724  -2.173   0.398  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.567  -4.056  -0.502  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.324  -4.301  -0.481  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.641  -3.056  -1.537  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.745  -1.323   2.524  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.055   1.678  -0.159  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    3    1   46   47                                             
CONECT    3    2    4   42                                                  
CONECT    4    5    3   48   49                                             
CONECT    5    9   41    4    6                                             
CONECT    6    5    7   50   51                                             
CONECT    7    8    6                                                       
CONECT    8    7   52   53   54                                             
CONECT    9    5   10   55   56                                             
CONECT   10   11    9   57   58                                             
CONECT   11   10   13   12   59                                             
CONECT   12   11   60                                                       
CONECT   13   41   14   11   42                                             
CONECT   14   13   29   15   61                                             
CONECT   15   16   14   62   63                                             
CONECT   16   17   15   34   64                                             
CONECT   17   29   16   18   65                                             
CONECT   18   19   17                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   66                                                  
CONECT   22   21   23   67                                                  
CONECT   23   28   24   22                                                  
CONECT   24   23   25   68                                                  
CONECT   25   26   24   69                                                  
CONECT   26   25   27   70                                                  
CONECT   27   26   28   71                                                  
CONECT   28   23   27   72                                                  
CONECT   29   30   14   17   73                                             
CONECT   30   29   37   32   31                                             
CONECT   31   30   74                                                       
CONECT   32   30   34   33   75                                             
CONECT   33   32   76                                                       
CONECT   34   16   32   35   77                                             
CONECT   35   36   34                                                       
CONECT   36   35   78   79   80                                             
CONECT   37   38   30   42   81                                             
CONECT   38   41   37   39   82                                             
CONECT   39   38   40                                                       
CONECT   40   39   83   84   85                                             
CONECT   41   13   38    5   86                                             
CONECT   42   37   13    3   87                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    2                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    6                                                            
CONECT   51    6                                                            
CONECT   52    8                                                            
CONECT   53    8                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56    9                                                            
CONECT   57   10                                                            
CONECT   58   10                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   15                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   34                                                            
CONECT   78   36                                                            
CONECT   79   36                                                            
CONECT   80   36                                                            
CONECT   81   37                                                            
CONECT   82   38                                                            
CONECT   83   40                                                            
CONECT   84   40                                                            
CONECT   85   40                                                            
CONECT   86   41                                                            
CONECT   87   42                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  186    0
END

RDKit          3D

87 93  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Value	Source
(1S,2R,3R,4S,5S,6R,7S,8R,9R,10R,13S,16S,17R,18R)-11-Ethyl-7,8,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-4-yl (2E)-3-phenylprop-2-enoic acid	Generator

Chemical Formula

C₃₃H₄₅NO₈

Average Mass

583.7220 Da

Monoisotopic Mass

583.31452 Da

IUPAC Name

(1S,2R,3R,4S,5S,6R,7S,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-7,8,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl (2E)-3-phenylprop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])OC([H])([H])[H])C([H])([H])N(C([H])([H])C([H])([H])[H])[C@]3([H])[C@]4([H])[C@]([H])(OC([H])([H])[H])[C@@]2([H])[C@]13[C@]1([H])C([H])([H])[C@@]2([H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]1([H])[C@]4(O[H])[C@@]([H])(O[H])[C@]2([H])OC([H])([H])[H]

InChI Identifier

InChI=1S/C33H45NO8/c1-5-34-16-31(17-39-2)14-13-21(35)32-20-15-19-25(42-22(36)12-11-18-9-7-6-8-10-18)23(20)33(38,30(37)26(19)40-3)24(29(32)34)27(41-4)28(31)32/h6-12,19-21,23-30,35,37-38H,5,13-17H2,1-4H3/b12-11+/t19-,20+,21-,23+,24-,25-,26+,27-,28+,29+,30-,31-,32-,33+/m0/s1

InChI Key

QOGWOUPRWJWDGB-BFMKLUJDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aconitum carmichaelii	JEOL database	Jiang, B., et al, J. Nat. Prod. 75, 1145 (2012)

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	1.85	ALOGPS
logP	1.03	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.78	ChemAxon
pKa (Strongest Basic)	9.51	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	117.92 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	154.93 m³·mol⁻¹	ChemAxon
Polarizability	63.91 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

60155671

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jiang, B., et al. (2012). Jiang, B., et al, J. Nat. Prod. 75, 1145 (2012). J. Nat. Prod..

Showing NP-Card for (-)-(A-b)-14alpha-cinnamoyloxy-N-ethyl-1alpha,8beta,15alpha-trihydroxy-6a+ (NP0036786)

MOL for NP0036786 ((-)-(A-b)-14alpha-cinnamoyloxy-N-ethyl-1alpha,8beta,15alpha-trihydroxy-6a+)

3D MOL for NP0036786 ((-)-(A-b)-14alpha-cinnamoyloxy-N-ethyl-1alpha,8beta,15alpha-trihydroxy-6a+)

3D SDF for NP0036786 ((-)-(A-b)-14alpha-cinnamoyloxy-N-ethyl-1alpha,8beta,15alpha-trihydroxy-6a+)

3D-SDF for NP0036786 ((-)-(A-b)-14alpha-cinnamoyloxy-N-ethyl-1alpha,8beta,15alpha-trihydroxy-6a+)

PDB for NP0036786 ((-)-(A-b)-14alpha-cinnamoyloxy-N-ethyl-1alpha,8beta,15alpha-trihydroxy-6a+)

3D PDB for NP0036786 ((-)-(A-b)-14alpha-cinnamoyloxy-N-ethyl-1alpha,8beta,15alpha-trihydroxy-6a+)

SMILES for NP0036786 ((-)-(A-b)-14alpha-cinnamoyloxy-N-ethyl-1alpha,8beta,15alpha-trihydroxy-6a+)

INCHI for NP0036786 ((-)-(A-b)-14alpha-cinnamoyloxy-N-ethyl-1alpha,8beta,15alpha-trihydroxy-6a+)

Structure for NP0036786 ((-)-(A-b)-14alpha-cinnamoyloxy-N-ethyl-1alpha,8beta,15alpha-trihydroxy-6a+)

3D Structure for NP0036786 ((-)-(A-b)-14alpha-cinnamoyloxy-N-ethyl-1alpha,8beta,15alpha-trihydroxy-6a+)