NP-MRD: Showing NP-Card for (1s,14r)-6,21,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24(32),25,27(31),34-dodecaen-20-ol (NP0167916)

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Record Information

Version

2.0

Created at

2022-09-03 03:36:12 UTC

Updated at

2022-09-03 03:36:12 UTC

NP-MRD ID

NP0167916

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,14r)-6,21,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24(32),25,27(31),34-dodecaen-20-ol

Description

Gyrocarpine belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. (1s,14r)-6,21,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24(32),25,27(31),34-dodecaen-20-ol is found in Gyrocarpus americanus. (1s,14r)-6,21,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24(32),25,27(31),34-dodecaen-20-ol was first documented in 1988 (PMID: 3253497). Based on a literature review very few articles have been published on Gyrocarpine (PMID: 3075676).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032205362D          

 45 51  0  0  1  0            999 V2000
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   -1.2774    1.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1075   -0.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982   -0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2437   -0.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366    0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1752    1.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    2.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6846    1.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3560    0.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 17 44  1  1  0  0  0
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M  END

     RDKit          3D

 85 91  0  0  0  0  0  0  0  0999 V2000
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 32 65  1  0
M  END


  Mrv1652309032205362D          

 45 51  0  0  1  0            999 V2000
   -2.0954    1.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7756    0.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1075   -0.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982   -0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2437   -0.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366    0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620    1.4492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752    1.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631    1.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    1.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931    2.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855    2.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    1.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4890    1.3058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9715    0.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153    0.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3560    0.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873   -0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6241   -1.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2675   -0.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0115   -1.6565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5628   -2.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6889   -0.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0751   -0.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956   -1.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632   -1.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2861   -2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707   -2.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992   -3.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9434   -2.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7508   -2.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0076   -3.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0204   -3.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009   -3.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245   -2.6871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398   -2.0257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8865   -1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1764    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103    2.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849    2.0509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323    2.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 38  1  1  0  0  0
 30 40  1  0  0  0  0
 40 41  1  0  0  0  0
  6 41  1  0  0  0  0
 19 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 17 44  1  1  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0167916

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C2C[C@@H]3N(C)CCC4=C3C=C(OC3=C(OC)C(O)=CC5=C3[C@@H](CC3=CC=C(OC1=C2)C=C3)N(C)CC5)C(OC)=C4

> <INCHI_IDENTIFIER>
InChI=1S/C37H40N2O6/c1-38-14-12-24-20-32(42-4)34-21-27(24)28(38)17-23-8-11-31(41-3)33(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)19-30(40)36(43-5)37(35)45-34/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1

> <INCHI_KEY>
VXPVPAHQYCJDTP-URLMMPGGSA-N

> <FORMULA>
C37H40N2O6

> <MOLECULAR_WEIGHT>
608.735

> <EXACT_MASS>
608.288637016

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
66.49461049592607

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,14R)-6,21,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{9,12}.1^{3,7}.1^{14,18}.0^{27,31}.0^{22,33}]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24,26,31,34-dodecaen-20-ol

> <ALOGPS_LOGP>
5.58

> <JCHEM_LOGP>
6.177351403236804

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.637560651381882

> <JCHEM_PKA_STRONGEST_BASIC>
8.154444018526616

> <JCHEM_POLAR_SURFACE_AREA>
72.86

> <JCHEM_REFRACTIVITY>
175.63229999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,14R)-6,21,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{9,12}.1^{3,7}.1^{14,18}.0^{27,31}.0^{22,33}]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24,26,31,34-dodecaen-20-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.911   2.093   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.384   2.292   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.448   1.070   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.067  -0.354   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.117  -1.594   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.455  -1.456   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.002   0.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.098   1.299   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.862   2.705   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.194   3.606   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.104   2.328   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.641   2.389   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.400   3.747   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.511   5.067   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.960   4.985   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.878   3.109   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.379   2.438   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.280   1.070   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.855   1.278   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.865   0.098   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.363  -1.351   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.365  -2.520   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.833  -1.628   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.355  -3.092   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.384  -4.238   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.753  -0.493   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.607  -1.669   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.898  -3.149   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.345  -2.924   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.267  -4.074   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.799  -5.555   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.345  -5.854   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.361  -4.671   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.868  -4.987   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.348  -6.451   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.771  -6.740   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.242  -6.478   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       1.726  -5.016   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       0.206  -4.769   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.688  -3.781   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.655  -2.537   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.529   2.688   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.659   3.950   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       9.118   3.828   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       8.274   5.116   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   41                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13   17                                                       
CONECT   17   16   18   44                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   20   42                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   18   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   40                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   28   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   31   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   30   41                                                  
CONECT   41   40    6                                                       
CONECT   42   19   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   17   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₀N₂O₆

Average Mass

608.7350 Da

Monoisotopic Mass

608.28864 Da

IUPAC Name

(1S,14R)-6,21,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{9,12}.1^{3,7}.1^{14,18}.0^{27,31}.0^{22,33}]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24,26,31,34-dodecaen-20-ol

Traditional Name

(1S,14R)-6,21,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{9,12}.1^{3,7}.1^{14,18}.0^{27,31}.0^{22,33}]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24,26,31,34-dodecaen-20-ol

CAS Registry Number

Not Available

SMILES

COC1=CC=C2C[C@@H]3N(C)CCC4=C3C=C(OC3=C(OC)C(O)=CC5=C3[C@@H](CC3=CC=C(OC1=C2)C=C3)N(C)CC5)C(OC)=C4

InChI Identifier

InChI=1S/C37H40N2O6/c1-38-14-12-24-20-32(42-4)34-21-27(24)28(38)17-23-8-11-31(41-3)33(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)19-30(40)36(43-5)37(35)45-34/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1

InChI Key

VXPVPAHQYCJDTP-URLMMPGGSA-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
Gyrocarpus americanus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Lignans, neolignans and related compounds

Alternative Parents

Substituents

Oxyneolignan skeleton
Diaryl ether
Tetrahydroisoquinoline
Anisole
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Benzenoid
Tertiary amine
Tertiary aliphatic amine
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Organooxygen compound
Amine
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

isoquinolines (CHEBI:5582 )
Isoquinoline alkaloids (C09458 )

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	5.58	ALOGPS
logP	6.18	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	9.64	ChemAxon
pKa (Strongest Basic)	8.15	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.86 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	175.63 m³·mol⁻¹	ChemAxon
Polarizability	66.49 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	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00001863

Chemspider ID

153246

KEGG Compound ID

C09458

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

175902

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fournet A, Munoz V, Manjon AM, Angelo A, Hocquemiller R, Cortes D, Cave A, Bruneton J: [Active antihelminitic alkaloids: active in vitro against Leishmanic Tropica the protozoa involved in leishmaniasis]. J Ethnopharmacol. 1988 Dec;24(2-3):327-35. doi: 10.1016/0378-8741(88)90162-6. [PubMed:3253497 ]
Fournet A, Manjon AM, Munoz V, Angelo A, Bruneton J, Hocquemiller R, Cortes D, Cave A: [ Active trypanocidal alkaloids, bisbenzylisoquinoles ii. active in vitro against trypanosoma cruzi the agent responsible for trypanosomiasis, south america]. J Ethnopharmacol. 1988 Dec;24(2-3):337-43. doi: 10.1016/0378-8741(88)90163-8. [PubMed:3075676 ]
LOTUS database [Link]

Showing NP-Card for (1s,14r)-6,21,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24(32),25,27(31),34-dodecaen-20-ol (NP0167916)

MOL for NP0167916 ((1s,14r)-6,21,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24(32),25,27(31),34-dodecaen-20-ol)

3D MOL for NP0167916 ((1s,14r)-6,21,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24(32),25,27(31),34-dodecaen-20-ol)

3D SDF for NP0167916 ((1s,14r)-6,21,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24(32),25,27(31),34-dodecaen-20-ol)

3D-SDF for NP0167916 ((1s,14r)-6,21,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24(32),25,27(31),34-dodecaen-20-ol)

PDB for NP0167916 ((1s,14r)-6,21,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24(32),25,27(31),34-dodecaen-20-ol)

3D PDB for NP0167916 ((1s,14r)-6,21,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24(32),25,27(31),34-dodecaen-20-ol)

SMILES for NP0167916 ((1s,14r)-6,21,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24(32),25,27(31),34-dodecaen-20-ol)

INCHI for NP0167916 ((1s,14r)-6,21,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24(32),25,27(31),34-dodecaen-20-ol)

Structure for NP0167916 ((1s,14r)-6,21,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24(32),25,27(31),34-dodecaen-20-ol)

3D Structure for NP0167916 ((1s,14r)-6,21,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24(32),25,27(31),34-dodecaen-20-ol)