NP-MRD: Showing NP-Card for (2r,3r,4s,5r,6r)-5-(acetyloxy)-2-[(acetyloxy)methyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-{[(2s,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0160928)

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Record Information

Version

2.0

Created at

2022-09-02 19:00:05 UTC

Updated at

2022-09-02 19:00:05 UTC

NP-MRD ID

NP0160928

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4s,5r,6r)-5-(acetyloxy)-2-[(acetyloxy)methyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-{[(2s,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Description

CHEMBL507401 belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. (2r,3r,4s,5r,6r)-5-(acetyloxy)-2-[(acetyloxy)methyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-{[(2s,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Markhamia lutea. Based on a literature review very few articles have been published on CHEMBL507401.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022221002D          

 59 62  0  0  1  0            999 V2000
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    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
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  2  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
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 12 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 36 41  1  0  0  0  0
 27 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 25 46  1  0  0  0  0
  6 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
 52 59  1  0  0  0  0
M  END

     RDKit          3D

105108  0  0  0  0  0  0  0  0999 V2000
    2.1310   -2.2556   -5.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -1.1378   -4.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959    0.0336   -4.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207   -1.3436   -3.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444   -0.2243   -2.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571   -0.5415   -1.3847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0903   -1.3126   -0.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481   -1.4871    0.5938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7255   -2.5201    1.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7039   -3.4935    1.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975   -4.5974    2.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -5.1383    1.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562   -4.5685    2.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049   -5.0283    2.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487   -6.0907    1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164   -6.5215    0.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005   -6.6817    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381   -7.7266   -0.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -6.1792    1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237   -0.1908    1.3627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7203    0.0441    1.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3830    0.1296    2.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8221    0.3717    2.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6652    0.9103    0.5597 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7048    0.6262    0.5621 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9103    1.4230   -1.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3910    1.2575    0.7541 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.0219    1.1104    0.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7592    1.6911    2.0446 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8702    3.0894    2.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6461    3.6460    3.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010    5.1109    3.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2336    2.8605    3.9691 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500    1.1838    2.1857 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8080    1.7550    3.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746    0.8794    4.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982    1.4277    5.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -0.3698    4.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6496    0.6643   -0.7121 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8284    2.3385   -1.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0658    2.1480   -1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0252    0.4774   -2.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8096   -3.8788    0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1607   -4.1521    3.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0838   -5.3725    2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551   -3.7402    3.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8357   -7.2858    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682   -8.1446   -0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3647    1.1966    2.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136    5.6678    2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749    5.3474    3.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608    5.4780    4.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667    0.0885    2.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309022221002D          

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  6  7  1  0  0  0  0
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  8  9  1  1  0  0  0
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 27 41  1  0  0  0  0
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 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
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M  END
> <DATABASE_ID>
NP0160928

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)\C=C\C3=CC=C(O)C(O)=C3)[C@@H](COC(C)=O)O[C@@H](OCCC3=CC=C(O)C(O)=C3)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H46O20/c1-18-32(53-20(3)41)34(54-21(4)42)37(56-23(6)44)39(52-18)59-35-33(58-31(49)12-9-24-7-10-26(45)28(47)15-24)30(17-51-19(2)40)57-38(36(35)55-22(5)43)50-14-13-25-8-11-27(46)29(48)16-25/h7-12,15-16,18,30,32-39,45-48H,13-14,17H2,1-6H3/b12-9+/t18-,30+,32-,33+,34+,35-,36+,37+,38+,39-/m0/s1

> <INCHI_KEY>
XZKKILCLQIINLY-MXJIFSESSA-N

> <FORMULA>
C39H46O20

> <MOLECULAR_WEIGHT>
834.777

> <EXACT_MASS>
834.258243881

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
81.64127393078634

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-5-(acetyloxy)-2-[(acetyloxy)methyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-{[(2S,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.025052412

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.644662851709365

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.010651955591234

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7733235625882844

> <JCHEM_POLAR_SURFACE_AREA>
275.63999999999993

> <JCHEM_REFRACTIVITY>
194.16060000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6R)-5-(acetyloxy)-2-[(acetyloxy)methyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-{[(2S,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.667 -18.480   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   46                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   12                                                       
CONECT   20    8   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26   46                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   41                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   27   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   25    6   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   59                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   52                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₄₆O₂₀

Average Mass

834.7770 Da

Monoisotopic Mass

834.25824 Da

IUPAC Name

(2R,3R,4S,5R,6R)-5-(acetyloxy)-2-[(acetyloxy)methyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-{[(2S,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)\C=C\C3=CC=C(O)C(O)=C3)[C@@H](COC(C)=O)O[C@@H](OCCC3=CC=C(O)C(O)=C3)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

InChI Identifier

InChI=1S/C39H46O20/c1-18-32(53-20(3)41)34(54-21(4)42)37(56-23(6)44)39(52-18)59-35-33(58-31(49)12-9-24-7-10-26(45)28(47)15-24)30(17-51-19(2)40)57-38(36(35)55-22(5)43)50-14-13-25-8-11-27(46)29(48)16-25/h7-12,15-16,18,30,32-39,45-48H,13-14,17H2,1-6H3/b12-9+/t18-,30+,32-,33+,34+,35-,36+,37+,38+,39-/m0/s1

InChI Key

XZKKILCLQIINLY-MXJIFSESSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Markhamia lutea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Disaccharide
Glycosyl compound
O-glycosyl compound
Tyrosol derivative
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Acetal
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
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	3.42	ALOGPS
logP	3.03	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.01	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	275.64 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	194.16 m³·mol⁻¹	ChemAxon
Polarizability	81.64 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

8780889

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10605522

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,4s,5r,6r)-5-(acetyloxy)-2-[(acetyloxy)methyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-{[(2s,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0160928)

MOL for NP0160928 ((2r,3r,4s,5r,6r)-5-(acetyloxy)-2-[(acetyloxy)methyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-{[(2s,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D MOL for NP0160928 ((2r,3r,4s,5r,6r)-5-(acetyloxy)-2-[(acetyloxy)methyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-{[(2s,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D SDF for NP0160928 ((2r,3r,4s,5r,6r)-5-(acetyloxy)-2-[(acetyloxy)methyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-{[(2s,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D-SDF for NP0160928 ((2r,3r,4s,5r,6r)-5-(acetyloxy)-2-[(acetyloxy)methyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-{[(2s,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

PDB for NP0160928 ((2r,3r,4s,5r,6r)-5-(acetyloxy)-2-[(acetyloxy)methyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-{[(2s,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D PDB for NP0160928 ((2r,3r,4s,5r,6r)-5-(acetyloxy)-2-[(acetyloxy)methyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-{[(2s,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

SMILES for NP0160928 ((2r,3r,4s,5r,6r)-5-(acetyloxy)-2-[(acetyloxy)methyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-{[(2s,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

INCHI for NP0160928 ((2r,3r,4s,5r,6r)-5-(acetyloxy)-2-[(acetyloxy)methyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-{[(2s,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

Structure for NP0160928 ((2r,3r,4s,5r,6r)-5-(acetyloxy)-2-[(acetyloxy)methyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-{[(2s,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D Structure for NP0160928 ((2r,3r,4s,5r,6r)-5-(acetyloxy)-2-[(acetyloxy)methyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-{[(2s,3r,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)