NP-MRD: Showing NP-Card for Deacetyl asperuloside (NP0071114)

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Record Information

Version

2.0

Created at

2022-04-28 16:31:16 UTC

Updated at

2022-04-28 16:31:16 UTC

NP-MRD ID

NP0071114

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Deacetyl asperuloside

Description

DEACETYLASPERULOSIDE belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Deacetyl asperuloside is found in Cordiera sessilis, Coprosma pyrifolium, Galium humifusum, Galium mirum, Galium mollugo, Galium rivale, Globularia trichosantha, Hedyotis hedyotidea , Lasianthus fordii, Morinda citrifolia, Morinda citrifolia L. , Morinda coreia, Oldenlandia corymbosa, Oldenlandia herbacea, Paederia scandens , Plocama calabrica and Saprosma scortechinii. Based on a literature review very few articles have been published on DEACETYLASPERULOSIDE.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218312D          

 26 29  0  0  1  0            999 V2000
    3.4065   -0.8210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5599   -0.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9345    0.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025   -0.5554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6278   -1.0935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3093   -1.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871   -1.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975   -0.9838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6721   -0.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907    0.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514    1.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -2.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414   -3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319   -1.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8106   -1.0866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4359   -1.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2146   -1.3522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3680   -0.5416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7426   -0.0034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9639   -0.2760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3386    0.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8960    0.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1467   -0.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8400   -1.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6187   -1.6178    0.0000 O   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
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  1  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  6  0  0  0
 20 23  1  1  0  0  0
 19 24  1  6  0  0  0
 18 25  1  1  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   -5.5653   -3.2587    0.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9522   -2.2079    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4437   -0.8955    0.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4781   -0.0767   -0.6006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8359    0.9039    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990    0.8431    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190    1.6822    0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842    2.5931    1.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1084   -0.2076   -0.7825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9714   -1.0315   -0.2973 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1091   -0.8206   -1.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713   -0.3527   -0.4594 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5615    0.9037   -0.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    1.5140   -0.0688 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0087    2.7323   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    2.3808   -1.9896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6165    0.6729    0.3435 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0983    1.1725    1.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227   -0.7713    0.5389 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5051   -1.4990    0.5792 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097   -1.2326   -0.5772 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1234   -2.5710   -0.5351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298   -2.4285   -0.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630   -2.8344    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5310   -2.1516   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620   -0.9980   -1.0505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9790    0.3796   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425    1.5997    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984    2.2323    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8300    1.0750    1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708    3.3396    1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8757    0.3358   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794   -0.7656    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532   -0.2459    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256    1.8960    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177    3.3785   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071    3.3343   -1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6120    2.2513   -1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5009    0.7514   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531    0.4242    2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.9987    1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4849   -2.3333    0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305   -0.9387   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203   -2.8683   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970   -3.6695    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5090   -1.2386   -2.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
 12 21  1  0
 21 22  1  0
 21 19  1  0
 19 20  1  0
 19 17  1  0
 17 18  1  0
 17 14  1  0
  9 10  1  0
  2 25  1  0
  9 26  1  0
 16 38  1  0
 15 36  1  0
 15 37  1  0
 14 35  1  1
 12 34  1  1
 10 33  1  1
 24 45  1  0
 26 46  1  6
  4 27  1  6
  5 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  6
 21 43  1  6
 22 44  1  0
 19 41  1  1
 20 42  1  0
 17 39  1  6
 18 40  1  0
M  END


  Mrv1652304282218312D          

 26 29  0  0  1  0            999 V2000
    3.4065   -0.8210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5599   -0.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9345    0.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025   -0.5554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6278   -1.0935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3093   -1.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871   -1.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975   -0.9838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6721   -0.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907    0.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514    1.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -2.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414   -3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319   -1.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8106   -1.0866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4359   -1.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2146   -1.3522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3680   -0.5416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7426   -0.0034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9639   -0.2760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3386    0.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8960    0.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1467   -0.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8400   -1.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6187   -1.6178    0.0000 O   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
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  1  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  6  0  0  0
 20 23  1  1  0  0  0
 19 24  1  6  0  0  0
 18 25  1  1  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0071114

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@H]4[C@@H](OC3=O)C=C(CO)[C@@H]24)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H20O10/c17-2-5-1-7-10-6(14(22)24-7)4-23-15(9(5)10)26-16-13(21)12(20)11(19)8(3-18)25-16/h1,4,7-13,15-21H,2-3H2/t7-,8+,9+,10-,11+,12-,13+,15-,16-/m0/s1

> <INCHI_KEY>
BDLDISNCZVBVKG-YYFGDFGFSA-N

> <FORMULA>
C16H20O10

> <MOLECULAR_WEIGHT>
372.326

> <EXACT_MASS>
372.105646844

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.91750365331704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,7S,8S,11S)-6-(hydroxymethyl)-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[5.3.1.0^{4,11}]undeca-1(10),5-dien-2-one

> <ALOGPS_LOGP>
-1.58

> <JCHEM_LOGP>
-2.849011573666666

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.194186790627402

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.206498572116866

> <JCHEM_PKA_STRONGEST_BASIC>
-2.741621303640489

> <JCHEM_POLAR_SURFACE_AREA>
155.14000000000001

> <JCHEM_REFRACTIVITY>
81.6838

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,7S,8S,11S)-6-(hydroxymethyl)-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[5.3.1.0^{4,11}]undeca-1(10),5-dien-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       6.359  -1.532   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.645  -0.019   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.478   0.985   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.024   0.477   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.738  -1.037   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.905  -2.041   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.311  -3.462   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.776  -3.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.422  -1.836   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.255  -0.832   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.849   0.589   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.029   1.892   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.110  -4.778   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.371  -6.128   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       7.526  -2.537   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.980  -2.028   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.147  -3.033   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.601  -2.524   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.887  -1.011   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.720  -0.006   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.266  -0.515   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.099   0.489   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      11.006   1.507   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.340  -0.502   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.768  -3.529   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      14.221  -3.020   0.000  0.00  0.00           O+0
CONECT    1    2    6   15                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8    5   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10    4   12                                                  
CONECT   12   11                                                            
CONECT   13    7   14                                                       
CONECT   14   13                                                            
CONECT   15    1   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   16   22                                                  
CONECT   22   21                                                            
CONECT   23   20                                                            
CONECT   24   19                                                            
CONECT   25   18   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₀O₁₀

Average Mass

372.3260 Da

Monoisotopic Mass

372.10565 Da

IUPAC Name

(4S,7S,8S,11S)-6-(hydroxymethyl)-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[5.3.1.0^{4,11}]undeca-1(10),5-dien-2-one

Traditional Name

(4S,7S,8S,11S)-6-(hydroxymethyl)-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[5.3.1.0^{4,11}]undeca-1(10),5-dien-2-one

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@H]4[C@@H](OC3=O)C=C(CO)[C@@H]24)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C16H20O10/c17-2-5-1-7-10-6(14(22)24-7)4-23-15(9(5)10)26-16-13(21)12(20)11(19)8(3-18)25-16/h1,4,7-13,15-21H,2-3H2/t7-,8+,9+,10-,11+,12-,13+,15-,16-/m0/s1

InChI Key

BDLDISNCZVBVKG-YYFGDFGFSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Alibertia sessilis	LOTUS Database	35616633
Coprosma pyrifolium	Plant	KNApSAcK
Galium humifusum	LOTUS Database	35616633
Galium mirum	LOTUS Database	35616633
Galium mollugo	LOTUS Database	35616633
Galium rivale	LOTUS Database	35616633
Globularia trichosantha	Plant	KNApSAcK
Hedyotis hedyotidea	Plant	KNApSAcK
Lasianthus fordii	LOTUS Database	35616633
Morinda citrifolia	LOTUS Database	35616633
Morinda citrifolia L.	Plant	KNApSAcK
Morinda coreia	Plant	KNApSAcK
Oldenlandia corymbosa	Plant	KNApSAcK
Oldenlandia herbacea	LOTUS Database	35616633
Paederia scandens	Plant	KNApSAcK
Plocama calabrica	LOTUS Database	35616633
Saprosma scortechinii	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Furopyran
Gamma butyrolactone
Monosaccharide
Oxane
Pyran
Furan
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Oxolane
Enoate ester
Lactone
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Polyol
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	-1.6	ALOGPS
logP	-2.8	ChemAxon
logS	-0.87	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	81.68 m³·mol⁻¹	ChemAxon
Polarizability	34.92 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

C00030092

Chemspider ID

23327586

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44593378

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Deacetyl asperuloside (NP0071114)

MOL for NP0071114 (Deacetyl asperuloside)

3D MOL for NP0071114 (Deacetyl asperuloside)

3D SDF for NP0071114 (Deacetyl asperuloside)

3D-SDF for NP0071114 (Deacetyl asperuloside)

PDB for NP0071114 (Deacetyl asperuloside)

3D PDB for NP0071114 (Deacetyl asperuloside)

SMILES for NP0071114 (Deacetyl asperuloside)

INCHI for NP0071114 (Deacetyl asperuloside)

Structure for NP0071114 (Deacetyl asperuloside)

3D Structure for NP0071114 (Deacetyl asperuloside)