NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6s)-6-{[(1r,18s,19r,20s)-19-ethenyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-18-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0288826)

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Record Information

Version

2.0

Created at

2022-09-09 18:42:44 UTC

Updated at

2022-09-09 18:42:44 UTC

NP-MRD ID

NP0288826

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6s)-6-{[(1r,18s,19r,20s)-19-ethenyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-18-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Description

[(2R,3S,4S,5R,6S)-6-{[(1R,18S,19R,20S)-19-ethenyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]Henicosa-2(10),4,6,8,15-pentaen-18-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. [(2r,3s,4s,5r,6s)-6-{[(1r,18s,19r,20s)-19-ethenyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-18-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Uncaria rhynchophylla. Based on a literature review very few articles have been published on [(2R,3S,4S,5R,6S)-6-{[(1R,18S,19R,20S)-19-ethenyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]Henicosa-2(10),4,6,8,15-pentaen-18-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092220422D          

 49 55  0  0  1  0            999 V2000
    4.1805   -2.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700   -2.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
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  3 49  1  0  0  0  0
M  END

     RDKit          3D

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  9 57  1  0
  9 58  1  0
  8 56  1  1
  6 55  1  1
  4 54  1  6
 31 74  1  0
 49 87  1  6
 48 85  1  0
 48 86  1  0
 47 84  1  6
 36 75  1  0
 36 76  1  0
 37 77  1  0
 37 78  1  0
 40 79  1  0
 42 80  1  0
 43 81  1  0
 44 82  1  0
 45 83  1  0
  3 53  1  1
  2 52  1  0
  1 50  1  0
  1 51  1  0
 28 72  1  6
 29 73  1  0
 26 70  1  6
 27 71  1  0
 24 68  1  1
 25 69  1  0
 16 61  1  0
 17 62  1  0
 19 63  1  0
M  END


  Mrv1652309092220422D          

 49 55  0  0  1  0            999 V2000
    4.1805   -2.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700   -2.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978   -3.2829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2873   -3.4366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7489   -2.8115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383   -2.9652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6662   -3.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444   -3.8978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4165   -4.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2271   -4.8303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992   -5.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608   -6.2343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3098   -5.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819   -6.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925   -6.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6646   -7.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4752   -7.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0136   -7.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8241   -7.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7414   -6.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2798   -5.5990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0077   -4.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309   -6.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828   -3.2727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4933   -3.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4106   -2.4939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9490   -1.8688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3999   -2.3401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6721   -1.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151   -4.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535   -4.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641   -4.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025   -5.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304   -6.0907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7131   -5.1582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515   -5.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620   -5.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3342   -4.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7957   -4.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2239   -3.5204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0269   -3.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7048   -3.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4509   -3.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5191   -4.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8411   -4.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0950   -4.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9852   -4.3793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4468   -3.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362   -3.9080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 15 23  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
  6 28  1  0  0  0  0
 28 29  1  1  0  0  0
  4 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  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  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 38 46  1  0  0  0  0
 41 46  1  0  0  0  0
 47 39  1  6  0  0  0
 35 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 48  1  6  0  0  0
 32 49  1  0  0  0  0
  3 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0288826

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@@H]3OC=C4[C@@H](C[C@H]5N(CCC6=C5NC5=CC=CC=C65)C4=O)[C@H]3C=C)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H38N2O11/c1-3-19-22-15-25-30-21(20-6-4-5-7-24(20)37-30)12-13-38(25)34(44)23(22)16-47-35(19)49-36-33(43)32(42)31(41)28(48-36)17-46-29(40)11-9-18-8-10-26(39)27(14-18)45-2/h3-11,14,16,19,22,25,28,31-33,35-37,39,41-43H,1,12-13,15,17H2,2H3/b11-9+/t19-,22+,25-,28-,31-,32+,33-,35+,36+/m1/s1

> <INCHI_KEY>
RKWFJAHMIPBSAR-LOQRXQBVSA-N

> <FORMULA>
C36H38N2O11

> <MOLECULAR_WEIGHT>
674.703

> <EXACT_MASS>
674.247560052

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
70.91667903180556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(1R,18S,19R,20S)-19-ethenyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8,15-pentaen-18-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
2.547533339000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.21002742858316

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.865811707847563

> <JCHEM_PKA_STRONGEST_BASIC>
0.048943510292126624

> <JCHEM_POLAR_SURFACE_AREA>
180.24

> <JCHEM_REFRACTIVITY>
174.86269999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(1R,18S,19R,20S)-19-ethenyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8,15-pentaen-18-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       7.804  -4.387   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.291  -4.674   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.783  -6.128   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.270  -6.415   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.265  -5.248   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.752  -5.535   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.244  -6.989   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.269  -7.276   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.777  -8.730   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.291  -9.017   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.799 -10.470   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.793 -11.637   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.312 -10.757   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.820 -12.211   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.333 -12.498   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.841 -13.952   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.354 -14.239   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.359 -13.072   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -10.872 -13.359   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -8.851 -11.618   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -9.856 -10.451   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -9.348  -8.998   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.338 -11.331   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.275  -6.109   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.788  -6.396   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.767  -4.655   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.772  -3.488   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.747  -4.368   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.255  -2.914   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.762  -7.869   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.767  -9.036   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.280  -8.749   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.285  -9.916   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.777 -11.369   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0       8.798  -9.629   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       9.803 -10.795   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.316 -10.508   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.824  -9.055   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.819  -7.888   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      11.618  -6.571   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      13.117  -6.925   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.382  -6.047   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.775  -6.704   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.902  -8.239   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.637  -9.117   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.244  -8.459   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.306  -8.175   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.301  -7.008   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.788  -7.295   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   49                                                  
CONECT    4    3    5   30                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   28                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   24                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   15                                                       
CONECT   24    8   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26    6   29                                                  
CONECT   29   28                                                            
CONECT   30    4   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   49                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   47                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   46                                                  
CONECT   39   38   40   47                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   38   41                                                  
CONECT   47   39   35   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   32    3                                                  
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3S,4S,5R,6S)-6-{[(1R,18S,19R,20S)-19-ethenyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.0,.0,.0,]henicosa-2(10),4,6,8,15-pentaen-18-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₆H₃₈N₂O₁₁

Average Mass

674.7030 Da

Monoisotopic Mass

674.24756 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-6-{[(1R,18S,19R,20S)-19-ethenyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8,15-pentaen-18-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@@H]3OC=C4[C@@H](C[C@H]5N(CCC6=C5NC5=CC=CC=C65)C4=O)[C@H]3C=C)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O

InChI Identifier

InChI=1S/C36H38N2O11/c1-3-19-22-15-25-30-21(20-6-4-5-7-24(20)37-30)12-13-38(25)34(44)23(22)16-47-35(19)49-36-33(43)32(42)31(41)28(48-36)17-46-29(40)11-9-18-8-10-26(39)27(14-18)45-2/h3-11,14,16,19,22,25,28,31-33,35-37,39,41-43H,1,12-13,15,17H2,2H3/b11-9+/t19-,22+,25-,28-,31-,32+,33-,35+,36+/m1/s1

InChI Key

RKWFJAHMIPBSAR-LOQRXQBVSA-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
Uncaria rhynchophylla	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Beta carbolines

Alternative Parents

Substituents

Beta-carboline
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Methoxyphenol
3-alkylindole
Indole
Anisole
Phenoxy compound
Methoxybenzene
Phenol ether
Styrene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Delta-lactam
Fatty acid ester
Phenol
Piperidinone
Monocyclic benzene moiety
Piperidine
Fatty acyl
Oxane
Benzenoid
Monosaccharide
Pyrrole
Vinylogous ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Tertiary carboxylic acid amide
Heteroaromatic compound
Carboxylic acid ester
Carboxamide group
Secondary alcohol
Lactam
Polyol
Carboxylic acid derivative
Ether
Azacycle
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Alcohol
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.55	ChemAxon
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	0.049	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	180.24 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	174.86 m³·mol⁻¹	ChemAxon
Polarizability	70.92 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

10309725

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21723963

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6s)-6-{[(1r,18s,19r,20s)-19-ethenyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-18-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0288826)

MOL for NP0288826 ([(2r,3s,4s,5r,6s)-6-{[(1r,18s,19r,20s)-19-ethenyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-18-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0288826 ([(2r,3s,4s,5r,6s)-6-{[(1r,18s,19r,20s)-19-ethenyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-18-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0288826 ([(2r,3s,4s,5r,6s)-6-{[(1r,18s,19r,20s)-19-ethenyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-18-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0288826 ([(2r,3s,4s,5r,6s)-6-{[(1r,18s,19r,20s)-19-ethenyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-18-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0288826 ([(2r,3s,4s,5r,6s)-6-{[(1r,18s,19r,20s)-19-ethenyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-18-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0288826 ([(2r,3s,4s,5r,6s)-6-{[(1r,18s,19r,20s)-19-ethenyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-18-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0288826 ([(2r,3s,4s,5r,6s)-6-{[(1r,18s,19r,20s)-19-ethenyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-18-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0288826 ([(2r,3s,4s,5r,6s)-6-{[(1r,18s,19r,20s)-19-ethenyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-18-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0288826 ([(2r,3s,4s,5r,6s)-6-{[(1r,18s,19r,20s)-19-ethenyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-18-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0288826 ([(2r,3s,4s,5r,6s)-6-{[(1r,18s,19r,20s)-19-ethenyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-18-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)