NP-MRD: Showing NP-Card for gallicaside A (NP0039574)

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Record Information

Version

2.0

Created at

2021-06-20 21:58:03 UTC

Updated at

2021-06-30 00:12:59 UTC

NP-MRD ID

NP0039574

Secondary Accession Numbers

None

Natural Product Identification

Common Name

gallicaside A

Provided By

JEOL Database JEOL Logo

Description

gallicaside A is found in Silene gallica. gallicaside A was first documented in 2010 (Asai, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123583D          

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M  END

     RDKit          3D

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   -5.6597   -4.4909   -3.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9881   -4.4868   -2.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9294   -2.7618   -1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6279   -2.3076   -3.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824   -0.7387   -2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5235   -0.1903    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949    2.6036   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342    4.0485   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8691    4.3223    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816    4.7075   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939    2.9960   -3.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582    2.2377   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117    1.1386   -3.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    0.7772   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725    1.5487   -2.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7787    1.5542   -7.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9406   -0.0798   -6.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652    0.7826   -6.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 20 18  1  0
 14 13  1  0
  6  5  1  0
 17 16  1  0
  5  4  1  0
  4  3  1  0
 16 15  1  0
  3  2  1  0
 22 21  1  0
  2  1  1  0
 21 32  1  0
  6  7  1  0
 32 27  1  0
  7  8  1  0
 27 24  1  0
  8  9  1  0
 24 23  1  0
  9 10  1  0
 23 22  1  0
 10 11  1  0
 37 22  1  0
 13 12  1  0
 11 12  1  0
 27 28  1  0
  6 49  1  1
 32 33  1  0
 33 34  1  0
 21 20  1  0
 34 36  2  0
 25 24  1  0
 34 35  1  0
 18 17  1  0
 28 29  1  0
 25 26  1  0
 29 31  2  0
 15 14  1  0
 29 30  1  0
  6 37  1  0
 17 70  1  0
 17 71  1  0
 16 68  1  0
 16 69  1  0
 15 66  1  0
 15 67  1  0
 14 64  1  0
 14 65  1  0
 13 62  1  0
 13 63  1  0
 22 73  1  1
 27 78  1  6
 32 82  1  6
 21 72  1  6
 25 75  1  0
 25 76  1  0
 24 74  1  1
 26 77  1  0
  5 47  1  0
  5 48  1  0
  4 45  1  0
  4 46  1  0
  3 43  1  0
  3 44  1  0
  2 41  1  0
  2 42  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  0
 12 61  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
 30 79  1  0
 30 80  1  0
 30 81  1  0
M  END


  Mrv1652306202123583D          

 85 86  0  0  0  0            999 V2000
   -0.9491    3.5320    4.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028    2.3046    4.1139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1894    2.4471    2.5960 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5573    1.2881    1.9287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0659   -0.1007    2.1214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4983   -0.2419    1.5769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0362   -1.6717    1.7832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0688   -2.1444    3.2387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0800   -3.2746    3.4697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8635   -4.4947    2.5706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9592   -5.5420    2.7898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9016   -6.6863    1.7725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8476   -6.5216    0.5750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5089   -5.3495   -0.3503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4036   -5.3511   -1.5920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0168   -4.3098   -2.6496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2172   -2.8555   -2.2163 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9238   -2.1773   -1.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9937   -2.7160   -1.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9551   -0.8623   -2.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7463   -0.1038   -1.8909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7291    0.3393   -0.4080 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0464    1.7284   -0.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0897    2.5981   -0.9021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6713    4.0189   -0.8783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8148    4.9878   -1.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7358    2.1563   -2.3425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4265    1.5225   -2.3792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357    2.3371   -2.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9140    1.5649   -2.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571    3.5257   -1.8538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610    1.1189   -2.8191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4471    0.6594   -4.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362    1.4801   -5.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514    0.8889   -6.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133    2.5477   -5.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551    0.0504    0.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252    3.4097    5.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576    3.6880    4.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580    4.4315    4.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9039    1.4255    4.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919    2.1602    4.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479    3.3748    2.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891    2.5546    2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5831    1.2602    2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488    1.4991    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814   -0.8194    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0314   -0.3616    3.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1577    0.4743    2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0512   -1.7355    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4380   -2.3676    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -2.4825    3.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393   -1.3089    3.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902   -2.8782    3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0303   -3.5824    4.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826   -4.9376    2.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -4.1900    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9507   -5.0743    2.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271   -5.9612    3.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8747   -6.8480    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2002   -7.6077    2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8782   -6.4163    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8157   -7.4530   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4580   -5.4176   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6467   -4.4062    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3561   -6.3403   -2.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4481   -5.1990   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6597   -4.4909   -3.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9881   -4.4868   -2.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9294   -2.7618   -1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6279   -2.3076   -3.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824   -0.7387   -2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5235   -0.1903    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949    2.6036   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342    4.0485   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8691    4.3223    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816    4.7075   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939    2.9960   -3.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582    2.2377   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117    1.1386   -3.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    0.7772   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725    1.5487   -2.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7787    1.5542   -7.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9406   -0.0798   -6.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652    0.7826   -6.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0
 20 18  1  0  0  0  0
 14 13  1  0  0  0  0
  6  5  1  0  0  0  0
 17 16  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
 16 15  1  0  0  0  0
  3  2  1  0  0  0  0
 22 21  1  0  0  0  0
  2  1  1  0  0  0  0
 21 32  1  0  0  0  0
  6  7  1  0  0  0  0
 32 27  1  0  0  0  0
  7  8  1  0  0  0  0
 27 24  1  0  0  0  0
  8  9  1  0  0  0  0
 24 23  1  0  0  0  0
  9 10  1  0  0  0  0
 23 22  1  0  0  0  0
 10 11  1  0  0  0  0
 37 22  1  0  0  0  0
 13 12  1  0  0  0  0
 11 12  1  0  0  0  0
 27 28  1  0  0  0  0
  6 49  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 21 20  1  0  0  0  0
 34 36  2  0  0  0  0
 25 24  1  0  0  0  0
 34 35  1  0  0  0  0
 18 17  1  0  0  0  0
 28 29  1  0  0  0  0
 25 26  1  0  0  0  0
 29 31  2  0  0  0  0
 15 14  1  0  0  0  0
 29 30  1  0  0  0  0
  6 37  1  0  0  0  0
 17 70  1  0  0  0  0
 17 71  1  0  0  0  0
 16 68  1  0  0  0  0
 16 69  1  0  0  0  0
 15 66  1  0  0  0  0
 15 67  1  0  0  0  0
 14 64  1  0  0  0  0
 14 65  1  0  0  0  0
 13 62  1  0  0  0  0
 13 63  1  0  0  0  0
 22 73  1  1  0  0  0
 27 78  1  6  0  0  0
 32 82  1  6  0  0  0
 21 72  1  6  0  0  0
 25 75  1  0  0  0  0
 25 76  1  0  0  0  0
 24 74  1  1  0  0  0
 26 77  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  2 41  1  0  0  0  0
  2 42  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
  9 54  1  0  0  0  0
  9 55  1  0  0  0  0
 10 56  1  0  0  0  0
 10 57  1  0  0  0  0
 11 58  1  0  0  0  0
 11 59  1  0  0  0  0
 12 60  1  0  0  0  0
 12 61  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039574

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@]2([H])O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[C@@]2([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O9/c1-4-5-13-16-22-17-14-11-9-7-6-8-10-12-15-18-24(32)37-27-26(34-21(3)31)25(33-20(2)30)23(19-29)36-28(27)35-22/h22-23,25-29H,4-19H2,1-3H3/t22-,23-,25-,26-,27+,28+/m1/s1

> <INCHI_KEY>
ZDKNAKUXKUZXQR-NKKDEYRYSA-N

> <FORMULA>
C28H48O9

> <MOLECULAR_WEIGHT>
528.683

> <EXACT_MASS>
528.329833126

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
59.00695904314894

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,4aS,18R,19aS)-3-(acetyloxy)-2-(hydroxymethyl)-6-oxo-18-pentyl-octadecahydropyrano[2,3-b]1,4-dioxacycloheptadecan-4-yl acetate

> <ALOGPS_LOGP>
4.89

> <JCHEM_LOGP>
5.534887880333333

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.581572451694857

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981820209628669

> <JCHEM_POLAR_SURFACE_AREA>
117.59000000000002

> <JCHEM_REFRACTIVITY>
135.1792

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,4aS,18R,19aS)-3-(acetyloxy)-2-(hydroxymethyl)-6-oxo-18-pentyl-hexadecahydro-2H-pyrano[2,3-b]1,4-dioxacycloheptadecan-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 86  0  0  0  0  0  0  0  0999 V2000
   -0.9491    3.5320    4.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028    2.3046    4.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1894    2.4471    2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573    1.2881    1.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659   -0.1007    2.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983   -0.2419    1.5769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0362   -1.6717    1.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688   -2.1444    3.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0800   -3.2746    3.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635   -4.4947    2.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3393   -1.3089    3.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902   -2.8782    3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0303   -3.5824    4.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8522   -4.1900    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9507   -5.0743    2.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271   -5.9612    3.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8747   -6.8480    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2002   -7.6077    2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8782   -6.4163    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8157   -7.4530   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4580   -5.4176   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6467   -4.4062    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3561   -6.3403   -2.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4481   -5.1990   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6597   -4.4909   -3.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9881   -4.4868   -2.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9294   -2.7618   -1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6279   -2.3076   -3.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824   -0.7387   -2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5235   -0.1903    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949    2.6036   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342    4.0485   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8691    4.3223    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816    4.7075   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939    2.9960   -3.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582    2.2377   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117    1.1386   -3.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    0.7772   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725    1.5487   -2.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7787    1.5542   -7.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9406   -0.0798   -6.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652    0.7826   -6.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 20 18  1  0
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 30 79  1  0
 30 80  1  0
 30 81  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.949   3.532   4.738  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.303   2.305   4.114  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.189   2.447   2.596  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.557   1.288   1.929  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.066  -0.101   2.121  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.498  -0.242   1.577  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.036  -1.672   1.783  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.069  -2.144   3.239  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.080  -3.275   3.470  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.864  -4.495   2.571  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.959  -5.542   2.790  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.902  -6.686   1.773  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.848  -6.522   0.575  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.509  -5.349  -0.350  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.404  -5.351  -1.592  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.017  -4.310  -2.650  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.217  -2.856  -2.216  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.924  -2.177  -1.825  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.994  -2.716  -1.245  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.955  -0.862  -2.184  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.746  -0.104  -1.891  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.729   0.339  -0.408  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.046   1.728  -0.272  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.090   2.598  -0.902  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.671   4.019  -0.878  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.815   4.988  -1.470  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.736   2.156  -2.342  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.427   1.523  -2.379  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.636   2.337  -2.135  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.914   1.565  -2.236  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.557   3.526  -1.854  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.761   1.119  -2.819  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.447   0.659  -4.159  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.836   1.480  -5.170  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.451   0.889  -6.491  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.413   2.548  -5.029  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.455   0.050   0.171  0.00  0.00           O+0
HETATM   38  H   UNK     0      -1.025   3.410   5.823  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.958   3.688   4.342  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.358   4.431   4.539  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.904   1.426   4.370  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.692   2.160   4.551  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.348   3.375   2.362  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.189   2.555   2.161  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.583   1.260   2.318  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.649   1.499   0.857  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.581  -0.819   1.601  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.031  -0.362   3.184  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.158   0.474   2.081  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.051  -1.736   1.378  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.438  -2.368   1.181  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.071  -2.482   3.540  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.339  -1.309   3.896  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.090  -2.878   3.307  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.030  -3.582   4.521  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.883  -4.938   2.781  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.852  -4.190   1.522  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.951  -5.074   2.775  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.827  -5.961   3.795  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.875  -6.848   1.424  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.200  -7.608   2.289  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.878  -6.416   0.936  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.816  -7.453  -0.004  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.458  -5.418  -0.654  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.647  -4.406   0.187  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.356  -6.340  -2.065  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.448  -5.199  -1.293  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.660  -4.491  -3.521  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.988  -4.487  -2.986  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.929  -2.762  -1.391  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.628  -2.308  -3.074  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.882  -0.739  -2.129  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.523  -0.190   0.124  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.195   2.604  -0.273  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.634   4.048  -1.400  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.869   4.322   0.156  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.882   4.707  -1.358  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.694   2.996  -3.045  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.758   2.238  -2.060  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.012   1.139  -3.237  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.931   0.777  -1.478  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.773   1.549  -2.827  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.779   1.554  -7.295  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.941  -0.080  -6.620  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.365   0.783  -6.547  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    3    1   41   42                                             
CONECT    3    4    2   43   44                                             
CONECT    4    5    3   45   46                                             
CONECT    5    6    4   47   48                                             
CONECT    6    5    7   49   37                                             
CONECT    7    6    8   50   51                                             
CONECT    8    7    9   52   53                                             
CONECT    9    8   10   54   55                                             
CONECT   10    9   11   56   57                                             
CONECT   11   10   12   58   59                                             
CONECT   12   13   11   60   61                                             
CONECT   13   14   12   62   63                                             
CONECT   14   13   15   64   65                                             
CONECT   15   16   14   66   67                                             
CONECT   16   17   15   68   69                                             
CONECT   17   16   18   70   71                                             
CONECT   18   19   20   17                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   22   32   20   72                                             
CONECT   22   21   23   37   73                                             
CONECT   23   24   22                                                       
CONECT   24   27   23   25   74                                             
CONECT   25   24   26   75   76                                             
CONECT   26   25   77                                                       
CONECT   27   32   24   28   78                                             
CONECT   28   27   29                                                       
CONECT   29   28   31   30                                                  
CONECT   30   29   79   80   81                                             
CONECT   31   29                                                            
CONECT   32   21   27   33   82                                             
CONECT   33   32   34                                                       
CONECT   34   33   36   35                                                  
CONECT   35   34   83   84   85                                             
CONECT   36   34                                                            
CONECT   37   22    6                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    2                                                            
CONECT   42    2                                                            
CONECT   43    3                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    5                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   12                                                            
CONECT   62   13                                                            
CONECT   63   13                                                            
CONECT   64   14                                                            
CONECT   65   14                                                            
CONECT   66   15                                                            
CONECT   67   15                                                            
CONECT   68   16                                                            
CONECT   69   16                                                            
CONECT   70   17                                                            
CONECT   71   17                                                            
CONECT   72   21                                                            
CONECT   73   22                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   27                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   30                                                            
CONECT   82   32                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  172    0
END

RDKit          3D

85 86  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₈O₉

Average Mass

528.6830 Da

Monoisotopic Mass

528.32983 Da

IUPAC Name

(2R,3R,4R,4aS,18R,19aS)-3-(acetyloxy)-2-(hydroxymethyl)-6-oxo-18-pentyl-octadecahydropyrano[2,3-b]1,4-dioxacycloheptadecan-4-yl acetate

Traditional Name

(2R,3R,4R,4aS,18R,19aS)-3-(acetyloxy)-2-(hydroxymethyl)-6-oxo-18-pentyl-hexadecahydro-2H-pyrano[2,3-b]1,4-dioxacycloheptadecan-4-yl acetate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@]2([H])O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[C@@]2([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C28H48O9/c1-4-5-13-16-22-17-14-11-9-7-6-8-10-12-15-18-24(32)37-27-26(34-21(3)31)25(33-20(2)30)23(19-29)36-28(27)35-22/h22-23,25-29H,4-19H2,1-3H3/t22-,23-,25-,26-,27+,28+/m1/s1

InChI Key

ZDKNAKUXKUZXQR-NKKDEYRYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Silene gallica	JEOL database	Asai, T., et al, Phytochem. 71, 1410 (2010)

Chemical Taxonomy

Classification

Not classified

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	4.89	ALOGPS
logP	5.53	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	117.59 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	135.18 m³·mol⁻¹	ChemAxon
Polarizability	59.01 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Asai, T., et al. (2010). Asai, T., et al, Phytochem. 71, 1410 (2010). Phytochem..

Showing NP-Card for gallicaside A (NP0039574)

MOL for NP0039574 (gallicaside A)

3D MOL for NP0039574 (gallicaside A)

3D SDF for NP0039574 (gallicaside A)

3D-SDF for NP0039574 (gallicaside A)

PDB for NP0039574 (gallicaside A)

3D PDB for NP0039574 (gallicaside A)

SMILES for NP0039574 (gallicaside A)

INCHI for NP0039574 (gallicaside A)

Structure for NP0039574 (gallicaside A)

3D Structure for NP0039574 (gallicaside A)