NP-MRD: Showing NP-Card for 3-oxo-3-{[(3s,4s,6s)-3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-3-{[(2s,5r)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl]oxy}oxan-2-yl]methoxy}propanoic acid (NP0235540)

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Record Information

Version

2.0

Created at

2022-09-06 18:12:19 UTC

Updated at

2022-09-06 18:12:19 UTC

NP-MRD ID

NP0235540

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-oxo-3-{[(3s,4s,6s)-3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-3-{[(2s,5r)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl]oxy}oxan-2-yl]methoxy}propanoic acid

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062220122D          

 59 64  0  0  1  0            999 V2000
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   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
    3.5724   -2.8875    0.0000 C   0  0  2  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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   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
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   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
   -2.8579   -7.4250    0.0000 C   0  0  0  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
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  0  0  0  0
 13 32  2  0  0  0  0
  8 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
  6 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 43 41  1  4  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 45 51  1  0  0  0  0
 38 52  1  0  0  0  0
 52 53  1  1  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 36 56  1  0  0  0  0
 56 57  1  0  0  0  0
  5 58  1  0  0  0  0
 58 59  2  0  0  0  0
  2 59  1  0  0  0  0
M  END

     RDKit          3D

 97102  0  0  0  0  0  0  0  0999 V2000
    5.5966   -4.6024   -2.7169 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761   -4.1666   -2.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680   -4.4526   -3.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0739   -4.0203   -2.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506   -3.2103   -1.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470   -2.7631   -1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254   -3.1158   -2.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -2.7263   -2.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5044   -3.1038   -3.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8180   -2.7382   -3.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7236   -3.1066   -4.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7790   -0.8230   -0.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0632   -0.3683    0.1779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0874    1.0419    0.1086 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5825    2.8520   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4989    4.2868   -1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9637    4.4633   -1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7718    4.3206   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1083    1.2002    1.2999 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.6874   -1.1484    1.7886 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3847    0.0147    1.3944 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658    0.3474    2.3403 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7114    1.7857    2.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056    2.3593    1.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5034    2.2842    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.6212    1.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7709    2.9467   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8611    3.0640   -1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2135    2.6411   -1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0367    2.4243   -2.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3653    2.1227   -2.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8166   -0.6825   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2730   -2.8429    4.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727   -2.3524    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1045   -3.1442   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 26  1  0
 26 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 25  1  0
 23 24  2  0
 17 16  1  0
 16 15  1  0
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 29 75  1  0
M  END


  Mrv1652309062220122D          

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   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  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
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   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  2  0  0  0  0
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 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
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 28 30  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  0  0  0  0
 13 32  2  0  0  0  0
  8 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
  6 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 43 41  1  4  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 45 51  1  0  0  0  0
 38 52  1  0  0  0  0
 52 53  1  1  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 36 56  1  0  0  0  0
 56 57  1  0  0  0  0
  5 58  1  0  0  0  0
 58 59  2  0  0  0  0
  2 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0235540

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1C(COC(=O)CC(O)=O)O[C@@H](OC2=C3C=C(O[C@@H]4OC(COC(=O)C=CC5=CC=C(O)C=C5)[C@H](O)C(O)C4O)C(OC3=CC(O)=C2)=C2C=CC(=O)C=C2)C(O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H38O20/c40-19-6-1-17(2-7-19)3-10-29(45)53-15-26-31(47)34(50)36(52)39(59-26)57-25-13-22-23(55-37(25)18-4-8-20(41)9-5-18)11-21(42)12-24(22)56-38-35(51)33(49)32(48)27(58-38)16-54-30(46)14-28(43)44/h1-13,26-27,31-36,38-40,42,47-52H,14-16H2,(H,43,44)/t26?,27?,31-,32+,33-,34?,35?,36?,38+,39+/m0/s1

> <INCHI_KEY>
XHHWMJMNYXZRLH-WGFRBSFMSA-N

> <FORMULA>
C39H38O20

> <MOLECULAR_WEIGHT>
826.713

> <EXACT_MASS>
826.195643624

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
77.86591268894756

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-oxo-3-{[(3S,4S,6S)-3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-3-{[(2S,5R)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2H-chromen-5-yl]oxy}oxan-2-yl]methoxy}propanoic acid

> <JCHEM_LOGP>
-0.07017218333333256

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.764549640618293

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.376972757514289

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491103097824684

> <JCHEM_POLAR_SURFACE_AREA>
314.96

> <JCHEM_REFRACTIVITY>
198.39740000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-oxo-3-{[(3S,4S,6S)-3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-3-{[(2S,5R)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl]oxy}oxan-2-yl]methoxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      17.338  -5.390   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -5.335 -18.480   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   59                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   58                                                  
CONECT    6    5    7   34                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   32                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   32                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   30                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   17   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   15   31                                                  
CONECT   31   30                                                            
CONECT   32   13    8   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33    6   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   56                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   52                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   51                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   45                                                       
CONECT   52   38   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   36   57                                                  
CONECT   57   56                                                            
CONECT   58    5   59                                                       
CONECT   59   58    2                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₃₈O₂₀

Average Mass

826.7130 Da

Monoisotopic Mass

826.19564 Da

IUPAC Name

3-oxo-3-{[(3S,4S,6S)-3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-3-{[(2S,5R)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2H-chromen-5-yl]oxy}oxan-2-yl]methoxy}propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@@H]1C(COC(=O)CC(O)=O)O[C@@H](OC2=C3C=C(O[C@@H]4OC(COC(=O)C=CC5=CC=C(O)C=C5)[C@H](O)C(O)C4O)C(OC3=CC(O)=C2)=C2C=CC(=O)C=C2)C(O)[C@H]1O

InChI Identifier

InChI=1S/C39H38O20/c40-19-6-1-17(2-7-19)3-10-29(45)53-15-26-31(47)34(50)36(52)39(59-26)57-25-13-22-23(55-37(25)18-4-8-20(41)9-5-18)11-21(42)12-24(22)56-38-35(51)33(49)32(48)27(58-38)16-54-30(46)14-28(43)44/h1-13,26-27,31-36,38-40,42,47-52H,14-16H2,(H,43,44)/t26?,27?,31-,32+,33-,34?,35?,36?,38+,39+/m0/s1

InChI Key

XHHWMJMNYXZRLH-WGFRBSFMSA-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
Monarda didyma	LOTUS Database	35616633

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	-0.07	ChemAxon
pKa (Strongest Acidic)	3.38	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	314.96 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	198.4 m³·mol⁻¹	ChemAxon
Polarizability	77.87 Å³	ChemAxon
Number of Rings	6	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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-oxo-3-{[(3s,4s,6s)-3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-3-{[(2s,5r)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl]oxy}oxan-2-yl]methoxy}propanoic acid (NP0235540)

MOL for NP0235540 (3-oxo-3-{[(3s,4s,6s)-3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-3-{[(2s,5r)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl]oxy}oxan-2-yl]methoxy}propanoic acid)

3D MOL for NP0235540 (3-oxo-3-{[(3s,4s,6s)-3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-3-{[(2s,5r)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl]oxy}oxan-2-yl]methoxy}propanoic acid)

3D SDF for NP0235540 (3-oxo-3-{[(3s,4s,6s)-3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-3-{[(2s,5r)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl]oxy}oxan-2-yl]methoxy}propanoic acid)

3D-SDF for NP0235540 (3-oxo-3-{[(3s,4s,6s)-3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-3-{[(2s,5r)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl]oxy}oxan-2-yl]methoxy}propanoic acid)

PDB for NP0235540 (3-oxo-3-{[(3s,4s,6s)-3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-3-{[(2s,5r)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl]oxy}oxan-2-yl]methoxy}propanoic acid)

3D PDB for NP0235540 (3-oxo-3-{[(3s,4s,6s)-3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-3-{[(2s,5r)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl]oxy}oxan-2-yl]methoxy}propanoic acid)

SMILES for NP0235540 (3-oxo-3-{[(3s,4s,6s)-3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-3-{[(2s,5r)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl]oxy}oxan-2-yl]methoxy}propanoic acid)

INCHI for NP0235540 (3-oxo-3-{[(3s,4s,6s)-3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-3-{[(2s,5r)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl]oxy}oxan-2-yl]methoxy}propanoic acid)

Structure for NP0235540 (3-oxo-3-{[(3s,4s,6s)-3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-3-{[(2s,5r)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl]oxy}oxan-2-yl]methoxy}propanoic acid)

3D Structure for NP0235540 (3-oxo-3-{[(3s,4s,6s)-3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-3-{[(2s,5r)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl]oxy}oxan-2-yl]methoxy}propanoic acid)