NP-MRD: Showing NP-Card for dichotomide vii (NP0203438)

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Record Information

Version

2.0

Created at

2022-09-04 22:53:50 UTC

Updated at

2022-09-04 22:53:50 UTC

NP-MRD ID

NP0203438

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dichotomide vii

Description

Dichotomide VII belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. dichotomide vii is found in Stellaria dichotoma. Based on a literature review very few articles have been published on Dichotomide VII.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052200532D          

 31 34  0  0  1  0            999 V2000
    3.1113   -1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703   -1.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645    1.4672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025    2.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -1.3283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8573   -2.1129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643   -2.2844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9192   -3.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672   -3.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2163   -1.6713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0233   -1.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614   -0.8867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5134   -0.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -0.7152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  1  0  0  0
 15 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 14 31  2  0  0  0  0
 11 31  1  0  0  0  0
M  END

     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   -5.1744    2.6910   -1.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9169    1.9816   -1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080    2.4271   -1.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371    0.7675   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2260    0.2879    0.0444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3958   -0.8233    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7266   -1.2721    1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8489   -0.5075    0.7529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8629   -2.2984    1.8518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2937   -1.5488    1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501   -1.0991    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116    0.0519    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5943    0.2253   -0.1761 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -0.7707    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -0.9970    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565   -0.1231   -0.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281   -0.1850   -0.2191 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3521    0.9279    0.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7004    0.5766    0.5208 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3635    1.3261    1.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3034    2.6995    1.4549 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478    0.8987   -0.8107 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4290    0.0394   -0.9997 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192    0.7791   -1.9094 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7258    2.0062   -2.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782   -0.2543   -1.6294 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8333   -1.5059   -1.8934 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -2.1098    1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054   -2.9687    1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569   -2.7171    1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839   -1.6072    1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9887    3.5023   -2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5959    3.0885   -0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8791    1.9387   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8126   -0.9252    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7504    0.4581    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3612   -2.4485    1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    1.0058   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353   -1.0571    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299   -0.5121    0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011    1.1136    2.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812    0.9451    1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873    3.1454    2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    1.9384   -0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3244   -0.4872   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689    0.4630   -2.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937    1.8432   -2.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438   -0.0924   -2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585   -1.7438   -2.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691   -2.3482    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882   -3.8192    2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769   -3.3714    2.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 31  2  0
 31 30  1  0
 30 29  2  0
 29 28  1  0
 28 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
 12  4  1  0
 15 14  1  0
 26 17  1  0
 31 11  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 10 37  1  0
 13 38  1  0
 30 52  1  0
 29 51  1  0
 28 50  1  0
 17 39  1  1
 19 40  1  1
 20 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  1
 23 45  1  0
 24 46  1  6
 25 47  1  0
 26 48  1  6
 27 49  1  0
  8 35  1  0
  8 36  1  0
M  END


  Mrv1652309052200532D          

 31 34  0  0  1  0            999 V2000
    3.1113   -1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703   -1.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645    1.4672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025    2.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -1.3283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8573   -2.1129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643   -2.2844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9192   -3.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672   -3.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2163   -1.6713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0233   -1.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614   -0.8867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5134   -0.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -0.7152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  1  0  0  0
 15 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 14 31  2  0  0  0  0
 11 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0203438

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C1=NC(=CC2=C1NC1=C2C=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O8/c1-7(25)13-15-9(5-10(22-13)19(21)29)8-3-2-4-11(14(8)23-15)30-20-18(28)17(27)16(26)12(6-24)31-20/h2-5,12,16-18,20,23-24,26-28H,6H2,1H3,(H2,21,29)/t12-,16-,17+,18-,20-/m1/s1

> <INCHI_KEY>
OWGHIJSRWBEFSS-GUPBPSBKSA-N

> <FORMULA>
C20H21N3O8

> <MOLECULAR_WEIGHT>
431.401

> <EXACT_MASS>
431.132864648

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.239748980289974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-acetyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H-pyrido[3,4-b]indole-3-carboxamide

> <JCHEM_LOGP>
-1.518431688333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.202674638584531

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.07706336065822

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1637270494693669

> <JCHEM_POLAR_SURFACE_AREA>
188.22

> <JCHEM_REFRACTIVITY>
104.17780000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-acetyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H-pyrido[3,4-b]indole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       5.808  -3.304   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.838  -2.159   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.344  -2.479   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       7.393   0.450   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.947   3.059   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       9.454   2.739   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       7.471   4.524   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.410   2.235   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.610  -1.280   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.382  -2.159   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.124  -2.479   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.600  -3.944   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.107  -4.264   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.583  -5.729   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.552  -6.873   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.137  -3.120   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.643  -3.440   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.661  -1.655   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.692  -0.511   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.155  -1.335   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.679   0.130   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12   31                                                  
CONECT   12   11    4   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   31                                                  
CONECT   15   14   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   17   27                                                  
CONECT   27   26                                                            
CONECT   28   15   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   14   11                                                  
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₁N₃O₈

Average Mass

431.4010 Da

Monoisotopic Mass

431.13286 Da

IUPAC Name

1-acetyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H-pyrido[3,4-b]indole-3-carboxamide

Traditional Name

1-acetyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H-pyrido[3,4-b]indole-3-carboxamide

CAS Registry Number

Not Available

SMILES

CC(=O)C1=NC(=CC2=C1NC1=C2C=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(N)=O

InChI Identifier

InChI=1S/C20H21N3O8/c1-7(25)13-15-9(5-10(22-13)19(21)29)8-3-2-4-11(14(8)23-15)30-20-18(28)17(27)16(26)12(6-24)31-20/h2-5,12,16-18,20,23-24,26-28H,6H2,1H3,(H2,21,29)/t12-,16-,17+,18-,20-/m1/s1

InChI Key

OWGHIJSRWBEFSS-GUPBPSBKSA-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
Stellaria dichotoma	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Harman
Beta-carboline
Pyridoindole
Hexose monosaccharide
O-glycosyl compound
Indole
Indole or derivatives
Pyridine carboxylic acid or derivatives
Alkaloid or derivatives
2-heteroaryl carboxamide
Aryl alkyl ketone
Aryl ketone
Monosaccharide
Benzenoid
Oxane
Pyridine
Heteroaromatic compound
Vinylogous amide
Pyrrole
Primary carboxylic acid amide
Secondary alcohol
Carboxamide group
Ketone
Azacycle
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Alcohol
Organic oxide
Organonitrogen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

harmala alkaloid (CHEBI:70215 )

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	-1.5	ChemAxon
pKa (Strongest Acidic)	10.08	ChemAxon
pKa (Strongest Basic)	-0.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	188.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	104.18 m³·mol⁻¹	ChemAxon
Polarizability	42.24 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

Not Available

Chemspider ID

35518362

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

50906512

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for dichotomide vii (NP0203438)

MOL for NP0203438 (dichotomide vii)

3D MOL for NP0203438 (dichotomide vii)

3D SDF for NP0203438 (dichotomide vii)

3D-SDF for NP0203438 (dichotomide vii)

PDB for NP0203438 (dichotomide vii)

3D PDB for NP0203438 (dichotomide vii)

SMILES for NP0203438 (dichotomide vii)

INCHI for NP0203438 (dichotomide vii)

Structure for NP0203438 (dichotomide vii)

3D Structure for NP0203438 (dichotomide vii)