NP-MRD: Showing NP-Card for Belalloside A (NP0001735)

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Record Information

Version

2.0

Created at

2020-10-06 20:50:42 UTC

Updated at

2020-11-24 22:27:33 UTC

NP-MRD ID

NP0001735

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Belalloside A

Description

[(2R,3S,4S,5R,6S)-6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate 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. Belalloside A is found in Belamcanda chinensis . Based on a literature review very few articles have been published on [(2R,3S,4S,5R,6S)-6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652310062022502D          

 60 62  0  0  1  0            999 V2000
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    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0177   -6.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145  -13.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
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 12 13  1  0  0  0  0
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  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 23 20  1  1  0  0  0
 23 24  1  6  0  0  0
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 57 59  1  1  0  0  0
 59 60  1  0  0  0  0
M  END

NP0001735
     RDKit          3D

 60 62  0  0  0  0  0  0  0  0999 V2000
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   -3.0713    1.1822    0.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5121    0.8202   -0.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8900    0.4417    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096    1.5560    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8470    1.8098    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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 12 25  1  0
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 29 10  1  0
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  4 38  1  0
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M  END


  Mrv1652310062022502D          

 60 62  0  0  1  0            999 V2000
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    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184  -13.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -14.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684  -13.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -13.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 H   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  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 20  1  1  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 29 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 26 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  6  0  0  0
 51 52  1  0  0  0  0
 49 53  1  0  0  0  0
 53 54  1  6  0  0  0
 53 55  1  1  0  0  0
 55 56  1  0  0  0  0
 53 57  1  0  0  0  0
 23 57  1  0  0  0  0
 57 58  1  1  0  0  0
 57 59  1  1  0  0  0
 59 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001735

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C(OC([H])([H])[H])C([H])=C(C([H])=C2[H])C(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H26O11/c1-11(24)12-5-7-15(17(8-12)31-3)33-23-21(28)20(27)19(26)18(34-23)10-32-22(29)13-4-6-14(25)16(9-13)30-2/h4-9,18-21,23,25-28H,10H2,1-3H3/t18-,19-,20+,21-,23-/m1/s1

> <INCHI_KEY>
BJONPLWCFOWHSD-ZFVIQDPVSA-N

> <FORMULA>
C23H26O11

> <MOLECULAR_WEIGHT>
478.45

> <EXACT_MASS>
478.147511657

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
47.28960865385435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.835651915333333

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.20176700454818

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.991474173757817

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491105015658105

> <JCHEM_POLAR_SURFACE_AREA>
161.21

> <JCHEM_REFRACTIVITY>
115.31540000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

NP0001735
     RDKit          3D

 60 62  0  0  0  0  0  0  0  0999 V2000
   -7.3009    0.2816    2.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9879    0.0370    1.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2855    0.1298    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9495    0.4580    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1944    0.5695   -0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7718    0.9235   -0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677    0.9938   -2.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713    1.1822    0.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074    1.5294    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872    0.4476   -0.3141 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5121    0.8202   -0.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945   -0.1354    0.3052 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6221    0.2517    0.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900    0.4417    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096    1.5560    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8470    1.8098    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529    0.9739   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0729    1.2252   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9246    0.3165   -1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5724    2.2304    0.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0389   -0.1169   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124   -0.3948   -0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1465   -1.5267   -1.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149   -2.3742   -2.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186   -0.4257    1.7187 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7793   -1.0949    2.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4038   -1.2694    1.4791 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1978   -1.3768    2.6183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611   -0.8580    0.2666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1458   -1.8440   -0.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8505    0.3305   -2.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1824    0.0019   -2.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8985   -0.0983   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2658   -0.4344   -1.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4394   -0.4380    2.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8571    1.2891    2.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9375    0.0152    3.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4500    0.6446    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737    2.4683   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546    1.6728    1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203    0.4162   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389   -1.0871   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169    2.2431    1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3124    2.6742    1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9794    0.6835   -1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0144   -0.6737   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5616    0.1049   -2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6755   -0.7879   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4280   -3.1826   -2.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8321   -2.7513   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4764   -1.7287   -2.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625    0.5000    2.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6804   -0.9526    2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201   -2.3157    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679   -0.8149    3.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511   -0.8088    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -1.3560   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2667    0.4172   -3.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6898   -0.1826   -3.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7480   -0.6100   -1.9519 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
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 29 10  1  0
 22 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  6
 12 42  1  6
 15 43  1  0
 16 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 21 48  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  1
 26 53  1  0
 27 54  1  6
 28 55  1  0
 29 56  1  1
 30 57  1  0
 31 58  1  0
 32 59  1  0
 34 60  1  0
M  END

HEADER    PROTEIN                                 06-OCT-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-OCT-20         0                                  
HETATM    1  H   UNK     0       9.336  -6.930   0.000  0.00  0.00           H+0
HETATM    2  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      11.233 -11.344   0.000  0.00  0.00           H+0
HETATM    8  H   UNK     0      13.337 -10.780   0.000  0.00  0.00           H+0
HETATM    9  H   UNK     0      12.773  -8.676   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0      10.669 -12.320   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       5.335 -12.320   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       5.335  -9.240   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0       7.515 -17.457   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       8.206 -16.260   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       5.335 -15.400   0.000  0.00  0.00           H+0
HETATM   25  O   UNK     0       5.335 -18.480   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0       2.667 -20.020   0.000  0.00  0.00           H+0
HETATM   28  O   UNK     0       4.001 -20.790   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.001 -23.870   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.001 -25.410   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0       2.461 -25.410   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.001 -26.950   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.541 -25.410   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0       1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0       1.334 -25.410   0.000  0.00  0.00           H+0
HETATM   38  C   UNK     0      -0.000 -23.100   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.000 -21.560   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0      -1.334 -20.790   0.000  0.00  0.00           H+0
HETATM   41  C   UNK     0       1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   42  H   UNK     0      -0.000 -20.020   0.000  0.00  0.00           H+0
HETATM   43  C   UNK     0      -1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.334 -25.410   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   46  H   UNK     0      -1.897 -21.766   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.001 -22.330   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.437 -24.434   0.000  0.00  0.00           H+0
HETATM   49  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   50  H   UNK     0       1.334 -17.710   0.000  0.00  0.00           H+0
HETATM   51  O   UNK     0       1.334 -19.250   0.000  0.00  0.00           O+0
HETATM   52  H   UNK     0       0.000 -18.480   0.000  0.00  0.00           H+0
HETATM   53  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   54  H   UNK     0       2.667 -15.400   0.000  0.00  0.00           H+0
HETATM   55  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   56  H   UNK     0       0.000 -15.400   0.000  0.00  0.00           H+0
HETATM   57  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   58  H   UNK     0       4.001 -17.710   0.000  0.00  0.00           H+0
HETATM   59  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   60  H   UNK     0       4.001 -13.090   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    4   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    3   16                                                  
CONECT   16   15                                                            
CONECT   17   12   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24   25   57                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28   49                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   41                                                  
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36   30   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   43                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   29   42                                                  
CONECT   42   41                                                            
CONECT   43   38   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45                                                            
CONECT   49   26   50   51   53                                             
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51                                                            
CONECT   53   49   54   55   57                                             
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55                                                            
CONECT   57   53   23   58   59                                             
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

COMPND    NP0001735
HETATM    1  C1  UNL     1      -7.301   0.282   2.565  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.988   0.037   1.344  1.00  0.00           O  
HETATM    3  C2  UNL     1      -7.285   0.130   0.136  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.949   0.458   0.154  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.194   0.569  -0.990  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.772   0.923  -0.985  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.168   0.994  -2.083  1.00  0.00           O  
HETATM    8  O3  UNL     1      -3.071   1.182   0.160  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.707   1.529   0.247  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.787   0.448  -0.314  1.00  0.00           C  
HETATM   11  O4  UNL     1       0.512   0.820  -0.214  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.394  -0.135   0.305  1.00  0.00           C  
HETATM   13  O5  UNL     1       2.622   0.252   0.277  1.00  0.00           O  
HETATM   14  C9  UNL     1       3.890   0.442   0.114  1.00  0.00           C  
HETATM   15  C10 UNL     1       4.510   1.556   0.710  1.00  0.00           C  
HETATM   16  C11 UNL     1       5.847   1.810   0.572  1.00  0.00           C  
HETATM   17  C12 UNL     1       6.653   0.974  -0.166  1.00  0.00           C  
HETATM   18  C13 UNL     1       8.073   1.225  -0.321  1.00  0.00           C  
HETATM   19  C14 UNL     1       8.925   0.316  -1.117  1.00  0.00           C  
HETATM   20  O6  UNL     1       8.572   2.230   0.234  1.00  0.00           O  
HETATM   21  C15 UNL     1       6.039  -0.117  -0.748  1.00  0.00           C  
HETATM   22  C16 UNL     1       4.712  -0.395  -0.628  1.00  0.00           C  
HETATM   23  O7  UNL     1       4.146  -1.527  -1.248  1.00  0.00           O  
HETATM   24  C17 UNL     1       5.015  -2.374  -2.008  1.00  0.00           C  
HETATM   25  C18 UNL     1       0.819  -0.426   1.719  1.00  0.00           C  
HETATM   26  O8  UNL     1       1.779  -1.095   2.475  1.00  0.00           O  
HETATM   27  C19 UNL     1      -0.404  -1.269   1.479  1.00  0.00           C  
HETATM   28  O9  UNL     1      -1.198  -1.377   2.618  1.00  0.00           O  
HETATM   29  C20 UNL     1      -1.161  -0.858   0.267  1.00  0.00           C  
HETATM   30  O10 UNL     1      -1.146  -1.844  -0.744  1.00  0.00           O  
HETATM   31  C21 UNL     1      -5.851   0.331  -2.199  1.00  0.00           C  
HETATM   32  C22 UNL     1      -7.182   0.002  -2.229  1.00  0.00           C  
HETATM   33  C23 UNL     1      -7.899  -0.098  -1.065  1.00  0.00           C  
HETATM   34  O11 UNL     1      -9.266  -0.434  -1.088  1.00  0.00           O  
HETATM   35  H1  UNL     1      -6.439  -0.438   2.586  1.00  0.00           H  
HETATM   36  H2  UNL     1      -6.857   1.289   2.605  1.00  0.00           H  
HETATM   37  H3  UNL     1      -7.937   0.015   3.428  1.00  0.00           H  
HETATM   38  H4  UNL     1      -5.450   0.645   1.127  1.00  0.00           H  
HETATM   39  H5  UNL     1      -1.474   2.468  -0.337  1.00  0.00           H  
HETATM   40  H6  UNL     1      -1.455   1.673   1.313  1.00  0.00           H  
HETATM   41  H7  UNL     1      -1.020   0.416  -1.421  1.00  0.00           H  
HETATM   42  H8  UNL     1       1.139  -1.087  -0.285  1.00  0.00           H  
HETATM   43  H9  UNL     1       3.917   2.243   1.302  1.00  0.00           H  
HETATM   44  H10 UNL     1       6.312   2.674   1.038  1.00  0.00           H  
HETATM   45  H11 UNL     1       9.979   0.683  -1.171  1.00  0.00           H  
HETATM   46  H12 UNL     1       9.014  -0.674  -0.581  1.00  0.00           H  
HETATM   47  H13 UNL     1       8.562   0.105  -2.122  1.00  0.00           H  
HETATM   48  H14 UNL     1       6.675  -0.788  -1.338  1.00  0.00           H  
HETATM   49  H15 UNL     1       4.428  -3.183  -2.449  1.00  0.00           H  
HETATM   50  H16 UNL     1       5.832  -2.751  -1.347  1.00  0.00           H  
HETATM   51  H17 UNL     1       5.476  -1.729  -2.781  1.00  0.00           H  
HETATM   52  H18 UNL     1       0.563   0.500   2.237  1.00  0.00           H  
HETATM   53  H19 UNL     1       2.680  -0.953   2.049  1.00  0.00           H  
HETATM   54  H20 UNL     1      -0.020  -2.316   1.283  1.00  0.00           H  
HETATM   55  H21 UNL     1      -0.768  -0.815   3.340  1.00  0.00           H  
HETATM   56  H22 UNL     1      -2.251  -0.809   0.564  1.00  0.00           H  
HETATM   57  H23 UNL     1      -1.382  -1.356  -1.584  1.00  0.00           H  
HETATM   58  H24 UNL     1      -5.267   0.417  -3.109  1.00  0.00           H  
HETATM   59  H25 UNL     1      -7.690  -0.183  -3.163  1.00  0.00           H  
HETATM   60  H26 UNL     1      -9.748  -0.610  -1.952  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5   38
CONECT    5    6   31   31
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   39   40
CONECT   10   11   29   41
CONECT   11   12
CONECT   12   13   25   42
CONECT   13   14
CONECT   14   15   15   22
CONECT   15   16   43
CONECT   16   17   17   44
CONECT   17   18   21
CONECT   18   19   20   20
CONECT   19   45   46   47
CONECT   21   22   22   48
CONECT   22   23
CONECT   23   24
CONECT   24   49   50   51
CONECT   25   26   27   52
CONECT   26   53
CONECT   27   28   29   54
CONECT   28   55
CONECT   29   30   56
CONECT   30   57
CONECT   31   32   58
CONECT   32   33   33   59
CONECT   33   34
CONECT   34   60
END

NP0001735
     RDKit          3D

60 62  0  0  0  0  0  0  0  0999 V2000
   -7.3009    0.2816    2.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9879    0.0370    1.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2855    0.1298    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9495    0.4580    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1944    0.5695   -0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7718    0.9235   -0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677    0.9938   -2.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713    1.1822    0.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074    1.5294    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872    0.4476   -0.3141 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5121    0.8202   -0.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945   -0.1354    0.3052 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6221    0.2517    0.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900    0.4417    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096    1.5560    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8470    1.8098    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529    0.9739   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0729    1.2252   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9246    0.3165   -1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5724    2.2304    0.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0389   -0.1169   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124   -0.3948   -0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1465   -1.5267   -1.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149   -2.3742   -2.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186   -0.4257    1.7187 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7793   -1.0949    2.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4038   -1.2694    1.4791 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1978   -1.3768    2.6183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611   -0.8580    0.2666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1458   -1.8440   -0.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8505    0.3305   -2.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1824    0.0019   -2.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8985   -0.0983   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2658   -0.4344   -1.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4394   -0.4380    2.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8571    1.2891    2.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9375    0.0152    3.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4500    0.6446    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737    2.4683   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546    1.6728    1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203    0.4162   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389   -1.0871   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169    2.2431    1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3124    2.6742    1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9794    0.6835   -1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0144   -0.6737   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5616    0.1049   -2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6755   -0.7879   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4280   -3.1826   -2.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8321   -2.7513   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4764   -1.7287   -2.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625    0.5000    2.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6804   -0.9526    2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201   -2.3157    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679   -0.8149    3.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511   -0.8088    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -1.3560   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2667    0.4172   -3.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6898   -0.1826   -3.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7480   -0.6100   -1.9519 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
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 29 10  1  0
 22 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  6
 12 42  1  6
 15 43  1  0
 16 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 21 48  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  1
 26 53  1  0
 27 54  1  6
 28 55  1  0
 29 56  1  1
 30 57  1  0
 31 58  1  0
 32 59  1  0
 34 60  1  0
M  END

View in JSmol

Synonyms

Value	Source
[(2R,3S,4S,5R,6S)-6-(4-Acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoic acid	Generator

Chemical Formula

C₂₃H₂₆O₁₁

Average Mass

478.4500 Da

Monoisotopic Mass

478.14751 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate

Traditional Name

[(2R,3S,4S,5R,6S)-6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C(OC([H])([H])[H])C([H])=C(C([H])=C2[H])C(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C23H26O11/c1-11(24)12-5-7-15(17(8-12)31-3)33-23-21(28)20(27)19(26)18(34-23)10-32-22(29)13-4-6-14(25)16(9-13)30-2/h4-9,18-21,23,25-28H,10H2,1-3H3/t18-,19-,20+,21-,23-/m1/s1

InChI Key

BJONPLWCFOWHSD-ZFVIQDPVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400Mz MHz, DMSO, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400Mz, DMSO, simulated)	rgf8b@missouri.edu	Not Available	Not Available	2020-10-06	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Iris domestica	Plant	KNApSAcK

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
Phenolic glycoside
Alkyl-phenylketone
Glycosyl compound
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
M-methoxybenzoic acid or derivatives
O-glycosyl compound
Methoxyphenol
Benzoate ester
Acetophenone
Phenylketone
Benzoic acid or derivatives
Methoxybenzene
Phenoxy compound
Benzoyl
Phenol ether
Anisole
Aryl ketone
Aryl alkyl ketone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Oxane
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Ketone
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Organic oxygen compound
Alcohol
Aldehyde
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	1.09	ALOGPS
logP	0.84	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	8.99	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	161.21 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	115.32 m³·mol⁻¹	ChemAxon
Polarizability	47.29 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9365856

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11190774

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Belalloside A (NP0001735)

MOL for NP0001735 (Belalloside A)

3D MOL for NP0001735 (Belalloside A)

3D SDF for NP0001735 (Belalloside A)

3D-SDF for NP0001735 (Belalloside A)

PDB for NP0001735 (Belalloside A)

3D PDB for NP0001735 (Belalloside A)

SMILES for NP0001735 (Belalloside A)

INCHI for NP0001735 (Belalloside A)

Structure for NP0001735 (Belalloside A)

3D Structure for NP0001735 (Belalloside A)