NP-MRD: Showing NP-Card for prupersin C (NP0043735)

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Record Information

Version

1.0

Created at

2021-06-21 01:03:41 UTC

Updated at

2021-06-30 00:19:36 UTC

NP-MRD ID

NP0043735

Secondary Accession Numbers

None

Natural Product Identification

Common Name

prupersin C

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2419617 belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. prupersin C is found in Prunus davidiana. It was first documented in 2013 (Chen, X. -Y., et al.). Based on a literature review very few articles have been published on CHEMBL2419617.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212103033D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212103033D          

 70 73  0  0  0  0            999 V2000
   -0.9211    0.6800   -3.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8166    1.4013   -2.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483    1.1947   -3.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459   -0.0380   -3.6712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8808   -1.1040   -2.6158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7085   -1.3456   -1.8217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863   -2.3933   -0.8742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6968   -2.6042   -0.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403   -2.8194   -0.9271 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2833   -1.5225   -1.0313 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0164   -1.3603    0.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7644   -0.1438    0.2399 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4491   -0.0602    1.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461    0.0988    2.5819 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3135    0.3747    3.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731   -0.1583    5.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532    0.1258    6.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6747    0.9526    6.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    1.4981    5.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    1.2151    3.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8176   -0.1084   -0.8856 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4848    1.1658   -0.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522   -0.3522   -2.2378 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1656   -0.4954   -3.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462   -1.5837   -2.2227 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5451   -1.6466   -3.4723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004   -2.0306    0.1223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2429   -3.0948    1.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2895   -1.7363   -0.6379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3054   -1.2660    0.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0544   -0.6788   -1.7202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2514   -0.5290   -2.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692    2.6480   -2.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941    3.3231   -1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065    4.4704   -0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9981    4.9470   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257    4.2823   -1.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582    3.1377   -2.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588   -0.4013   -4.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4204    0.1820   -4.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387   -2.0245   -3.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1209   -3.3354   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380   -3.2087   -1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0541   -3.5933   -0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3975   -0.6706   -1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919    0.7198    0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8687    0.9414    2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559   -0.8180    2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979   -0.8030    5.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076   -0.2988    7.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052    1.1717    7.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905    2.1429    5.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911    1.6458    2.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934   -0.8614   -0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0873    1.0936   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833    0.5348   -2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030   -0.8531   -4.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8704   -2.4837   -2.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -0.8536   -3.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7114   -1.1559    0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3614   -3.3255    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6930   -2.6545   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2875   -1.8916    1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8500    0.2863   -1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9671   -0.4235   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6206    2.9665   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    4.9916   -0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0464    4.6544   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516    2.6376   -2.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 23  1  0  0  0  0
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  7 27  1  0  0  0  0
 27 29  1  0  0  0  0
 29 31  1  0  0  0  0
 31  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 31 32  1  0  0  0  0
 29 30  1  0  0  0  0
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 25 10  1  0  0  0  0
  3  4  1  0  0  0  0
 10 11  1  0  0  0  0
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 21 22  1  0  0  0  0
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  2  3  1  0  0  0  0
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  2  1  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 13  1  0  0  0  0
  5  4  1  0  0  0  0
  7  8  1  0  0  0  0
 16 49  1  0  0  0  0
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  9 43  1  0  0  0  0
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  7 42  1  6  0  0  0
 31 64  1  1  0  0  0
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 29 62  1  6  0  0  0
 30 63  1  0  0  0  0
 27 60  1  1  0  0  0
 28 61  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5 41  1  6  0  0  0
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 37 69  1  0  0  0  0
 38 70  1  0  0  0  0
 34 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043735

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(OC([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])O[C@]([H])(C([H])([H])O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O12/c27-18-16(12-34-24(33)15-9-5-2-6-10-15)37-26(23(32)20(18)29)36-13-17-19(28)21(30)22(31)25(38-17)35-11-14-7-3-1-4-8-14/h1-10,16-23,25-32H,11-13H2/t16-,17-,18-,19-,20+,21+,22-,23-,25-,26-/m1/s1

> <INCHI_KEY>
KESZFNUQHQOKBT-RHYMDBNLSA-N

> <FORMULA>
C26H32O12

> <MOLECULAR_WEIGHT>
536.53

> <EXACT_MASS>
536.18937647

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
53.292317912082474

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(2R,3S,4S,5R,6R)-6-(benzyloxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
0.15952460599999901

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.434670143031877

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.911321835455455

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648668202478226

> <JCHEM_POLAR_SURFACE_AREA>
184.6

> <JCHEM_REFRACTIVITY>
127.52250000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(2R,3S,4S,5R,6R)-6-(benzyloxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 73  0  0  0  0  0  0  0  0999 V2000
   -0.9211    0.6800   -3.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8166    1.4013   -2.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483    1.1947   -3.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459   -0.0380   -3.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8808   -1.1040   -2.6158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7085   -1.3456   -1.8217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863   -2.3933   -0.8742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6968   -2.6042   -0.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403   -2.8194   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833   -1.5225   -1.0313 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0164   -1.3603    0.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7644   -0.1438    0.2399 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4491   -0.0602    1.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461    0.0988    2.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135    0.3747    3.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731   -0.1583    5.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532    0.1258    6.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6747    0.9526    6.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    1.4981    5.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    1.2151    3.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8176   -0.1084   -0.8856 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4848    1.1658   -0.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522   -0.3522   -2.2378 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1656   -0.4954   -3.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462   -1.5837   -2.2227 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5451   -1.6466   -3.4723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004   -2.0306    0.1223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2429   -3.0948    1.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2895   -1.7363   -0.6379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3054   -1.2660    0.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0544   -0.6788   -1.7202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2514   -0.5290   -2.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692    2.6480   -2.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941    3.3231   -1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065    4.4704   -0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9981    4.9470   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257    4.2823   -1.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582    3.1377   -2.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588   -0.4013   -4.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4204    0.1820   -4.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387   -2.0245   -3.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1209   -3.3354   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380   -3.2087   -1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0541   -3.5933   -0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3975   -0.6706   -1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919    0.7198    0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8687    0.9414    2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559   -0.8180    2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979   -0.8030    5.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076   -0.2988    7.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052    1.1717    7.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905    2.1429    5.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911    1.6458    2.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934   -0.8614   -0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0873    1.0936   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833    0.5348   -2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030   -0.8531   -4.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8704   -2.4837   -2.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -0.8536   -3.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7114   -1.1559    0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3614   -3.3255    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6930   -2.6545   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2875   -1.8916    1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8500    0.2863   -1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9671   -0.4235   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6206    2.9665   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    4.9916   -0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756    5.8387   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0464    4.6544   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516    2.6376   -2.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0
 19 20  1  0
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 38 70  1  0
 34 66  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  O   UNK     0      -0.921   0.680  -3.315  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.817   1.401  -2.897  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.148   1.195  -3.039  0.00  0.00           O+0
HETATM    4  C   UNK     0      -3.546  -0.038  -3.671  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.881  -1.104  -2.616  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.708  -1.346  -1.822  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.886  -2.393  -0.874  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.697  -2.604  -0.102  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.540  -2.819  -0.927  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.283  -1.523  -1.031  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.016  -1.360   0.192  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.764  -0.144   0.240  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.449  -0.060   1.492  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.546   0.099   2.582  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.313   0.375   3.853  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.873  -0.158   5.073  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.553   0.126   6.259  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.675   0.953   6.240  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.116   1.498   5.037  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.437   1.215   3.851  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.818  -0.108  -0.886  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.485   1.166  -0.947  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.152  -0.352  -2.238  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.166  -0.495  -3.249  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.246  -1.584  -2.223  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.545  -1.647  -3.472  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.000  -2.031   0.122  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.243  -3.095   1.055  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.290  -1.736  -0.638  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.305  -1.266   0.262  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.054  -0.679  -1.720  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.251  -0.529  -2.487  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.569   2.648  -2.122  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.594   3.323  -1.444  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.307   4.470  -0.701  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.998   4.947  -0.628  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.026   4.282  -1.301  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.258   3.138  -2.048  0.00  0.00           C+0
HETATM   39  H   UNK     0      -2.759  -0.401  -4.342  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.420   0.182  -4.292  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.139  -2.025  -3.157  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.121  -3.335  -1.387  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.838  -3.209  -1.908  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.054  -3.593  -0.429  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.398  -0.671  -1.126  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.092   0.720   0.148  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.869   0.941   2.399  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.956  -0.818   2.693  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.998  -0.803   5.106  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.208  -0.299   7.198  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.205   1.172   7.163  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.990   2.143   5.018  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.791   1.646   2.916  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.593  -0.861  -0.700  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.087   1.094  -1.713  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.583   0.535  -2.533  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.703  -0.853  -4.033  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.870  -2.484  -2.163  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.039  -0.854  -3.524  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.711  -1.156   0.719  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.361  -3.325   1.414  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.693  -2.655  -1.083  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.287  -1.892   1.016  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.850   0.286  -1.240  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.967  -0.424  -1.827  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.621   2.966  -1.480  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.103   4.992  -0.176  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.776   5.839  -0.047  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.046   4.654  -1.244  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.552   2.638  -2.574  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   33    3    1                                                  
CONECT    3    4    2                                                       
CONECT    4    3    5   39   40                                             
CONECT    5   31    6    4   41                                             
CONECT    6    5    7                                                       
CONECT    7   27    6    8   42                                             
CONECT    8    9    7                                                       
CONECT    9    8   10   43   44                                             
CONECT   10   25   11    9   45                                             
CONECT   11   10   12                                                       
CONECT   12   21   11   13   46                                             
CONECT   13   14   12                                                       
CONECT   14   15   13   47   48                                             
CONECT   15   20   16   14                                                  
CONECT   16   17   15   49                                                  
CONECT   17   16   18   50                                                  
CONECT   18   17   19   51                                                  
CONECT   19   20   18   52                                                  
CONECT   20   19   15   53                                                  
CONECT   21   12   23   22   54                                             
CONECT   22   21   55                                                       
CONECT   23   21   25   24   56                                             
CONECT   24   23   57                                                       
CONECT   25   23   10   26   58                                             
CONECT   26   25   59                                                       
CONECT   27    7   29   28   60                                             
CONECT   28   27   61                                                       
CONECT   29   27   31   30   62                                             
CONECT   30   29   63                                                       
CONECT   31   29    5   32   64                                             
CONECT   32   31   65                                                       
CONECT   33   38   34    2                                                  
CONECT   34   33   35   66                                                  
CONECT   35   36   34   67                                                  
CONECT   36   35   37   68                                                  
CONECT   37   36   38   69                                                  
CONECT   38   37   33   70                                                  
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    7                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   12                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   16                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   23                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   26                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   30                                                            
CONECT   64   31                                                            
CONECT   65   32                                                            
CONECT   66   34                                                            
CONECT   67   35                                                            
CONECT   68   36                                                            
CONECT   69   37                                                            
CONECT   70   38                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  146    0
END

RDKit          3D

70 73  0  0  0  0  0  0  0  0999 V2000
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  9  8  1  0
 10  9  1  0
 12 13  1  0
  5  4  1  0
  7  8  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 14 47  1  0
 14 48  1  0
 12 46  1  6
 25 58  1  1
 26 59  1  0
 23 56  1  6
 24 57  1  0
 21 54  1  1
 22 55  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  6
  7 42  1  6
 31 64  1  1
 32 65  1  0
 29 62  1  6
 30 63  1  0
 27 60  1  1
 28 61  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  6
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 34 66  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₂O₁₂

Average Mass

536.5300 Da

Monoisotopic Mass

536.18938 Da

IUPAC Name

[(2R,3S,4S,5R,6R)-6-{[(2R,3S,4S,5R,6R)-6-(benzyloxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

Traditional Name

[(2R,3S,4S,5R,6R)-6-{[(2R,3S,4S,5R,6R)-6-(benzyloxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]([H])(OC([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])O[C@]([H])(C([H])([H])O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C26H32O12/c27-18-16(12-34-24(33)15-9-5-2-6-10-15)37-26(23(32)20(18)29)36-13-17-19(28)21(30)22(31)25(38-17)35-11-14-7-3-1-4-8-14/h1-10,16-23,25-32H,11-13H2/t16-,17-,18-,19-,20+,21+,22-,23-,25-,26-/m1/s1

InChI Key

KESZFNUQHQOKBT-RHYMDBNLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Prunus davidiana	JEOL database	Chen, X. -Y., et al, J. Nat. Prod. 76, 1528 (2013)

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Disaccharide
O-glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Oxane
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Acetal
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
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	0.06	ALOGPS
logP	0.16	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	184.6 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	127.52 m³·mol⁻¹	ChemAxon
Polarizability	53.29 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30818492

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73346132

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen, X. -Y., et al. (2013). Chen, X. -Y., et al, J. Nat. Prod. 76, 1528 (2013). J. Nat. Prod..

Showing NP-Card for prupersin C (NP0043735)

MOL for NP0043735 (prupersin C)

3D MOL for NP0043735 (prupersin C)

3D SDF for NP0043735 (prupersin C)

3D-SDF for NP0043735 (prupersin C)

PDB for NP0043735 (prupersin C)

3D PDB for NP0043735 (prupersin C)

SMILES for NP0043735 (prupersin C)

INCHI for NP0043735 (prupersin C)

Structure for NP0043735 (prupersin C)

3D Structure for NP0043735 (prupersin C)