NP-MRD: Showing NP-Card for (1r,18s,19s,20s)-19-ethenyl-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-18-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-14-one (NP0178017)

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Record Information

Version

2.0

Created at

2022-09-03 15:56:16 UTC

Updated at

2022-09-03 15:56:16 UTC

NP-MRD ID

NP0178017

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,18s,19s,20s)-19-ethenyl-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-18-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-14-one

Description

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

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032217562D          

 47 53  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
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  3 47  1  0  0  0  0
M  END

     RDKit          3D

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 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 28 69  1  6
 30 70  1  1
 31 71  1  0
 31 72  1  0
 32 73  1  0
 33 74  1  6
 34 75  1  0
 35 76  1  1
 36 77  1  0
 37 78  1  6
 38 79  1  0
 40 80  1  0
 41 81  1  0
 42 82  1  0
 43 83  1  0
  3 51  1  6
  2 50  1  0
  1 48  1  0
  1 49  1  0
 15 62  1  6
 16 63  1  0
 13 60  1  6
 14 61  1  0
 11 58  1  1
 12 59  1  0
M  END


  Mrv1652309032217562D          

 47 53  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  2  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
   -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
    5.9050   -2.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0866   -2.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7677   -1.8944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9493   -1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304   -1.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672   -1.2378    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9483   -0.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0856   -1.3420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5851   -0.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4045   -2.1029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2229   -2.2072    0.0000 O   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  1  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
  8 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  1  0  0  0
  4 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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  1  0  0  0
 27 39  1  0  0  0  0
 39 40  2  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
 25 44  1  0  0  0  0
 39 44  1  0  0  0  0
 45 26  1  6  0  0  0
 22 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  6  0  0  0
 19 47  1  0  0  0  0
  3 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0178017

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@H]4N(CCC5=C4N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C4=CC=CC=C54)C3=O)[C@@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H40N2O13/c1-2-13-16-9-19-22-15(14-5-3-4-6-18(14)34(22)30-27(41)25(39)23(37)20(10-35)45-30)7-8-33(19)29(43)17(16)12-44-31(13)47-32-28(42)26(40)24(38)21(11-36)46-32/h2-6,12-13,16,19-21,23-28,30-32,35-42H,1,7-11H2/t13-,16-,19+,20+,21+,23+,24+,25-,26-,27+,28+,30+,31-,32-/m0/s1

> <INCHI_KEY>
WNDCKUXSUZHURI-ZDYWZPRLSA-N

> <FORMULA>
C32H40N2O13

> <MOLECULAR_WEIGHT>
660.673

> <EXACT_MASS>
660.253039356

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
67.56947259491821

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,18S,19S,20S)-19-ethenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-18-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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-14-one

> <JCHEM_LOGP>
-2.215406875333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.501156892858301

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.975867320894396

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9804970877230375

> <JCHEM_POLAR_SURFACE_AREA>
223.99999999999997

> <JCHEM_REFRACTIVITY>
159.40969999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,18S,19S,20S)-19-ethenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-18-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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-14-one

> <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       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      -1.275  -6.109   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.788  -6.396   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.767  -4.655   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.772  -3.488   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.747  -4.368   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.255  -2.914   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.762  -7.869   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.767  -9.036   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.280  -8.749   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.285  -9.916   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.777 -11.369   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       8.798  -9.629   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       9.803 -10.795   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.316 -10.508   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.824  -9.055   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.819  -7.888   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      11.618  -6.571   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      11.023  -5.151   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.495  -4.956   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.900  -3.536   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.372  -3.342   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.777  -1.921   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.832  -2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.237  -0.890   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      11.360  -2.505   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.292  -1.279   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.955  -3.925   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.483  -4.120   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      13.117  -6.925   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.382  -6.047   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.775  -6.704   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.902  -8.239   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.637  -9.117   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.244  -8.459   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.306  -8.175   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.301  -7.008   0.000  0.00  0.00           C+0
HETATM   47  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   47                                                  
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    6   16                                                  
CONECT   16   15                                                            
CONECT   17    4   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   47                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   45                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   44                                                  
CONECT   26   25   27   45                                                  
CONECT   27   26   28   39                                                  
CONECT   28   27   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   28   38                                                  
CONECT   38   37                                                            
CONECT   39   27   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   25   39                                                  
CONECT   45   26   22   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   19    3                                                  
MASTER        0    0    0    0    0    0    0    0   47    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₀N₂O₁₃

Average Mass

660.6730 Da

Monoisotopic Mass

660.25304 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@H]4N(CCC5=C4N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C4=CC=CC=C54)C3=O)[C@@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C32H40N2O13/c1-2-13-16-9-19-22-15(14-5-3-4-6-18(14)34(22)30-27(41)25(39)23(37)20(10-35)45-30)7-8-33(19)29(43)17(16)12-44-31(13)47-32-28(42)26(40)24(38)21(11-36)46-32/h2-6,12-13,16,19-21,23-28,30-32,35-42H,1,7-11H2/t13-,16-,19+,20+,21+,23+,24+,25-,26-,27+,28+,30+,31-,32-/m0/s1

InChI Key

WNDCKUXSUZHURI-ZDYWZPRLSA-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
Psychotria leiocarpa	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
O-glycosyl compound
N-glycosyl compound
Glycosyl compound
N-alkylindole
3-alkylindole
Indole
Piperidinone
Delta-lactam
Benzenoid
Substituted pyrrole
Piperidine
Oxane
Monosaccharide
Heteroaromatic compound
Vinylogous ester
Tertiary carboxylic acid amide
Pyrrole
Secondary alcohol
Lactam
Carboxamide group
Oxacycle
Azacycle
Polyol
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	-2.2	ChemAxon
pKa (Strongest Acidic)	11.98	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	224 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	159.41 m³·mol⁻¹	ChemAxon
Polarizability	67.57 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

163068631

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0178017 ((1r,18s,19s,20s)-19-ethenyl-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-18-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-14-one)

3D MOL for NP0178017 ((1r,18s,19s,20s)-19-ethenyl-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-18-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-14-one)

3D SDF for NP0178017 ((1r,18s,19s,20s)-19-ethenyl-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-18-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-14-one)

3D-SDF for NP0178017 ((1r,18s,19s,20s)-19-ethenyl-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-18-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-14-one)

PDB for NP0178017 ((1r,18s,19s,20s)-19-ethenyl-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-18-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-14-one)

3D PDB for NP0178017 ((1r,18s,19s,20s)-19-ethenyl-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-18-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-14-one)

SMILES for NP0178017 ((1r,18s,19s,20s)-19-ethenyl-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-18-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-14-one)

INCHI for NP0178017 ((1r,18s,19s,20s)-19-ethenyl-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-18-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-14-one)

Structure for NP0178017 ((1r,18s,19s,20s)-19-ethenyl-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-18-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-14-one)

3D Structure for NP0178017 ((1r,18s,19s,20s)-19-ethenyl-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-18-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-14-one)