NP-MRD: Showing NP-Card for Ombuin 3,3'-di-O-sulfate (NP0053214)

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Record Information

Version

1.0

Created at

2022-04-27 23:57:27 UTC

Updated at

2022-04-27 23:57:27 UTC

NP-MRD ID

NP0053214

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ombuin 3,3'-di-O-sulfate

Description

Ombuin 3,3'-di-o-sulfate belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Ombuin 3,3'-di-O-sulfate is found in Acrotrema uniflorum. Based on a literature review very few articles have been published on Ombuin 3,3'-di-o-sulfate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282201572D          

 32 34  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
  3 30  1  0  0  0  0
  1 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
    4.2800    1.8352    4.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2731    0.4394    4.3697 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4410   -0.3632    3.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409   -1.7204    3.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982   -2.5386    2.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6501   -3.8868    3.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -1.8955    2.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300   -2.5819    1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587   -3.8159    1.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1268   -1.8604    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7058   -2.6359   -0.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197   -3.2352   -1.9851 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.2178   -3.7101   -2.8617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -2.0821   -2.6556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510   -4.4857   -1.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1738   -0.4996    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6073    0.3369   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719    1.6807   -0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804    2.5251   -1.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0579    2.0818   -2.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531    2.9766   -3.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660    4.3373   -3.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4213    0.7537   -2.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951    0.2865   -2.9967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0279    0.3285   -2.2529 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.7279   -0.9966   -2.4151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9090    0.5699   -0.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9346    1.5932   -2.8856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723   -0.0975   -1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0337    0.0775    1.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900   -0.5253    1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222    0.2660    2.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179    2.1838    4.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6966    2.0574    3.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9431    2.3112    4.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0952   -2.1791    4.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1577   -4.5810    2.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5673   -4.6377   -2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878    2.0403   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649    3.5680   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1154    4.9705   -3.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406    4.4549   -3.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    4.6785   -2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7302    1.7632   -3.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0147   -1.1228   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071    1.3352    2.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 15  1  0
 12 13  2  0
 12 14  2  0
 10 16  2  0
 16 30  1  0
 30 31  1  0
 31 32  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 28  1  0
 25 26  2  0
 25 27  2  0
 23 29  2  0
 32  3  1  0
 29 17  1  0
 31  7  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
 15 38  1  0
 32 46  1  0
 18 39  1  0
 19 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 28 44  1  0
 29 45  1  0
M  END


  Mrv1652304282201572D          

 32 34  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
  3 30  1  0  0  0  0
  1 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0053214

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C2C(=O)C(OS(O)(=O)=O)=C(OC2=C1)C1=CC=C(OC)C(OS(O)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O13S2/c1-26-9-6-10(18)14-13(7-9)28-16(17(15(14)19)30-32(23,24)25)8-3-4-11(27-2)12(5-8)29-31(20,21)22/h3-7,18H,1-2H3,(H,20,21,22)(H,23,24,25)

> <INCHI_KEY>
UGCKOEITPKGHFI-UHFFFAOYSA-N

> <FORMULA>
C17H14O13S2

> <MOLECULAR_WEIGHT>
490.41

> <EXACT_MASS>
489.987582859

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
42.48600162277924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{5-hydroxy-7-methoxy-2-[4-methoxy-3-(sulfooxy)phenyl]-4-oxo-4H-chromen-3-yl}oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
1.497460883333333

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.335634513466502

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.9977176919918183

> <JCHEM_PKA_STRONGEST_BASIC>
-4.54806070517698

> <JCHEM_POLAR_SURFACE_AREA>
192.18999999999997

> <JCHEM_REFRACTIVITY>
105.81039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ombuin 3,3'-di-O-sulfate

> <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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0       5.335  -4.620   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0       6.875  -4.620   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.795  -4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0      10.669  -0.000   0.000  0.00  0.00           S+0
HETATM   25  O   UNK     0      12.003   0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.899   1.334   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      11.439  -1.334   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2    6   31                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   30                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    8   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   17                                                       
CONECT   23   21   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   20   29                                                       
CONECT   29   28                                                            
CONECT   30    3                                                            
CONECT   31    1   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Value	Source
Ombuin 3,3'-di-O-sulfuric acid	Generator
Ombuin 3,3'-di-O-sulphate	Generator
Ombuin 3,3'-di-O-sulphuric acid	Generator

Chemical Formula

C₁₇H₁₄O₁₃S₂

Average Mass

490.4100 Da

Monoisotopic Mass

489.98758 Da

IUPAC Name

{5-hydroxy-7-methoxy-2-[4-methoxy-3-(sulfooxy)phenyl]-4-oxo-4H-chromen-3-yl}oxidanesulfonic acid

Traditional Name

ombuin 3,3'-di-O-sulfate

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C(=O)C(OS(O)(=O)=O)=C(OC2=C1)C1=CC=C(OC)C(OS(O)(=O)=O)=C1

InChI Identifier

InChI=1S/C17H14O13S2/c1-26-9-6-10(18)14-13(7-9)28-16(17(15(14)19)30-32(23,24)25)8-3-4-11(27-2)12(5-8)29-31(20,21)22/h3-7,18H,1-2H3,(H,20,21,22)(H,23,24,25)

InChI Key

UGCKOEITPKGHFI-UHFFFAOYSA-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
Acrotrema uniflorum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

7-O-methylated flavonoids

Alternative Parents

Substituents

4p-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Phenylsulfate
Benzopyran
Arylsulfate
1-benzopyran
Phenoxy compound
Methoxybenzene
Anisole
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Benzenoid
Monocyclic benzene moiety
Pyran
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Heteroaromatic compound
Vinylogous acid
Organic sulfuric acid or derivatives
Oxacycle
Organoheterocyclic compound
Ether
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12112654 )

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	-0.47	ALOGPS
logP	1.5	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-3	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	192.19 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	105.81 m³·mol⁻¹	ChemAxon
Polarizability	42.49 Å³	ChemAxon
Number of Rings	3	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

C00004976

Chemspider ID

24845320

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44259627

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Ombuin 3,3'-di-O-sulfate (NP0053214)

MOL for NP0053214 (Ombuin 3,3'-di-O-sulfate)

3D MOL for NP0053214 (Ombuin 3,3'-di-O-sulfate)

3D SDF for NP0053214 (Ombuin 3,3'-di-O-sulfate)

3D-SDF for NP0053214 (Ombuin 3,3'-di-O-sulfate)

PDB for NP0053214 (Ombuin 3,3'-di-O-sulfate)

3D PDB for NP0053214 (Ombuin 3,3'-di-O-sulfate)

SMILES for NP0053214 (Ombuin 3,3'-di-O-sulfate)

INCHI for NP0053214 (Ombuin 3,3'-di-O-sulfate)

Structure for NP0053214 (Ombuin 3,3'-di-O-sulfate)

3D Structure for NP0053214 (Ombuin 3,3'-di-O-sulfate)