NP-MRD: Showing NP-Card for 3,7-Di-O-methylducheside A (NP0138599)

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Record Information

Version

2.0

Created at

2022-06-29 17:37:01 UTC

Updated at

2022-06-29 17:37:01 UTC

NP-MRD ID

NP0138599

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,7-Di-O-methylducheside A

Description

3,7-Di-O-methylducheside A belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. 3,7-Di-O-methylducheside A is found in Psittacanthus cucullaris. Based on a literature review very few articles have been published on 3,7-Di-O-methylducheside A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292219372D          

 34 38  0  0  1  0            999 V2000
    6.6809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7441    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1566    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7441    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0809    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    2.5559    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 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  1  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  6  0  0  0
 23 28  1  1  0  0  0
 22 29  1  6  0  0  0
 14 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  5 32  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

     RDKit          3D

 54 58  0  0  0  0  0  0  0  0999 V2000
    7.4736   -0.5644   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7455   -0.2683    0.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3731   -0.1463    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026   -0.3112   -1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406   -0.1904   -1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6239   -0.3462   -2.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2828   -0.6109   -3.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138   -0.2235   -2.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099    0.0510   -1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784    0.1853   -1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378    0.0110   -2.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -1.2721   -2.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157    0.4752   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8638    0.6309   -0.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316    0.6498   -1.0046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7269    1.7004   -0.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7679    1.7266    0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0678    0.3517    1.2667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0836    0.4770    2.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6051   -0.5562    0.1723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7430   -1.8269    0.7073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937   -0.6139   -1.0118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4907   -0.5292   -2.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866    0.6366    1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681    0.5090    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061    0.6611    2.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6645    0.9264    3.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067    0.5413    2.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3046    0.2668    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6978    0.1459    1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3423    0.3176    2.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5625   -0.7939    3.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420    0.1020    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755    0.2163   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3584    0.2320   -1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5500   -0.7145   -0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0738   -1.4929   -1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222   -0.5403   -1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8774   -1.1423   -3.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476   -1.9445   -2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628   -1.6955   -3.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5224    0.7773   -2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7842    2.0525    1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5516    2.4655    1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2071   -0.1474    1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6301    0.7805    3.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6122   -0.1474   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6652   -2.1595    0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1069   -1.5285   -1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9049    0.3813   -2.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3231    0.8678    1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9726   -0.3957    4.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3080   -1.4840    2.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274   -1.3296    3.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 30  2  0
 30 31  1  0
 31 32  1  0
 30 29  1  0
 29 33  2  0
 33  5  1  0
  5  4  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 34  2  0
 34 25  1  0
 25 24  2  0
 24 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 13 10  2  0
 10 11  1  0
 11 12  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
  4  3  1  0
 10  9  1  0
 28 29  1  0
 34 33  1  0
 22 15  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 32 52  1  0
 32 53  1  0
 32 54  1  0
  4 38  1  0
 24 51  1  0
 15 42  1  6
 17 43  1  0
 17 44  1  0
 18 45  1  1
 19 46  1  0
 20 47  1  6
 21 48  1  0
 22 49  1  6
 23 50  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
M  END


  Mrv1652306292219372D          

 34 38  0  0  1  0            999 V2000
    6.6809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7441    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1566    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7441    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0809    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    2.5559    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 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  1  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  6  0  0  0
 23 28  1  1  0  0  0
 22 29  1  6  0  0  0
 14 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  5 32  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138599

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C2=C3C(=C1)C(=O)OC1=C3C(=CC(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)=C1OC)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O12/c1-28-10-4-7-12-13-8(21(27)33-18(12)16(10)29-2)5-11(17(30-3)19(13)34-20(7)26)32-22-15(25)14(24)9(23)6-31-22/h4-5,9,14-15,22-25H,6H2,1-3H3/t9-,14+,15-,22+/m1/s1

> <INCHI_KEY>
QXQRDKINPINYFD-SCBIHCBJSA-N

> <FORMULA>
C22H20O12

> <MOLECULAR_WEIGHT>
476.39

> <EXACT_MASS>
476.095476084

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
45.50539792263681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7,14-trimethoxy-13-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
-0.18412856533333355

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.39971302086921

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.234881729491455

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265985239845277

> <JCHEM_POLAR_SURFACE_AREA>
159.44

> <JCHEM_REFRACTIVITY>
110.23639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7,14-trimethoxy-13-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      12.471  -0.564   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.701   0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.161   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.391   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.851   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.391  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.081  -1.897   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.851  -3.231   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.541  -1.897   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.771  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.771   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.231   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.461   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.461  -1.897   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.231  -3.231   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.921   0.770   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.151   2.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.389   2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.159   3.437   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.389   4.771   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.151   4.771   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.921   3.437   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.159   6.105   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.699   3.437   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.159   0.770   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.541   3.437   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.771   4.771   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.081   3.437   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.161   3.437   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.391   4.771   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   33                                                  
CONECT    5    4    6   32                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12    6   14                                                  
CONECT   14   13   15   30                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   16   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24                                                            
CONECT   28   23                                                            
CONECT   29   22                                                            
CONECT   30   14   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30    5                                                       
CONECT   33    4   34                                                       
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₀O₁₂

Average Mass

476.3900 Da

Monoisotopic Mass

476.09548 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

136133-08-9

SMILES

COC1=C(OC)C2=C3C(=C1)C(=O)OC1=C3C(=CC(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)=C1OC)C(=O)O2

InChI Identifier

InChI=1S/C22H20O12/c1-28-10-4-7-12-13-8(21(27)33-18(12)16(10)29-2)5-11(17(30-3)19(13)34-20(7)26)32-22-15(25)14(24)9(23)6-31-22/h4-5,9,14-15,22-25H,6H2,1-3H3/t9-,14+,15-,22+/m1/s1

InChI Key

QXQRDKINPINYFD-SCBIHCBJSA-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
Psittacanthus cucullaris	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Ellagic_acid
Phenolic glycoside
Coumarin
Glycosyl compound
Isocoumarin
O-glycosyl compound
Benzopyran
1-benzopyran
2-benzopyran
Anisole
Pyranone
Alkyl aryl ether
Pyran
Benzenoid
Oxane
Monosaccharide
Heteroaromatic compound
Secondary alcohol
Lactone
Polyol
Organoheterocyclic compound
Acetal
Ether
Oxacycle
Alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
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

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

9013603

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10838304

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 3,7-Di-O-methylducheside A (NP0138599)

MOL for NP0138599 (3,7-Di-O-methylducheside A)

3D MOL for NP0138599 (3,7-Di-O-methylducheside A)

3D SDF for NP0138599 (3,7-Di-O-methylducheside A)

3D-SDF for NP0138599 (3,7-Di-O-methylducheside A)

PDB for NP0138599 (3,7-Di-O-methylducheside A)

3D PDB for NP0138599 (3,7-Di-O-methylducheside A)

SMILES for NP0138599 (3,7-Di-O-methylducheside A)

INCHI for NP0138599 (3,7-Di-O-methylducheside A)

Structure for NP0138599 (3,7-Di-O-methylducheside A)

3D Structure for NP0138599 (3,7-Di-O-methylducheside A)