NP-MRD: Showing NP-Card for (1r,2s)-2-{4-[(1r,3as,4r,6as)-4-(4-{[(1r,2s)-1,3-bis(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]propyl acetate (NP0163902)

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Record Information

Version

2.0

Created at

2022-09-02 22:39:40 UTC

Updated at

2022-09-02 22:39:40 UTC

NP-MRD ID

NP0163902

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s)-2-{4-[(1r,3as,4r,6as)-4-(4-{[(1r,2s)-1,3-bis(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]propyl acetate

Description

(1R,2S)-2-{4-[(1R,3aS,4R,6aS)-4-(4-{[(1R,2S)-1,3-bis(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]propyl acetate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. (1r,2s)-2-{4-[(1r,3as,4r,6as)-4-(4-{[(1r,2s)-1,3-bis(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]propyl acetate is found in Hedyotis lawsoniae. Based on a literature review very few articles have been published on (1R,2S)-2-{4-[(1R,3aS,4R,6aS)-4-(4-{[(1R,2S)-1,3-bis(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]propyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032200392D          

 76 81  0  0  1  0            999 V2000
    0.8145    9.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744    8.8372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3545    7.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246    7.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    6.9663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9748    7.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7849    7.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250    8.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0550    6.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    6.1867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1647    5.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    5.7190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145    5.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845    4.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    5.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5149    6.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3250    3.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1231    2.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4004    1.8480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.1640    2.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2700    0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8101   -3.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3502   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1603   -2.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8396   -5.4077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2700   -5.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7299   -4.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6497   -1.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9198    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5149    3.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2449    4.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    4.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946    4.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845    6.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744    6.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    7.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058    7.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459    6.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759    6.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1560    7.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 11 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 42 44  2  0  0  0  0
 39 45  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 45 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
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 54 55  1  0  0  0  0
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 58 59  1  0  0  0  0
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 58 61  2  0  0  0  0
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 37 62  1  0  0  0  0
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 62 65  2  0  0  0  0
 32 65  1  0  0  0  0
 23 66  1  0  0  0  0
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 18 67  1  0  0  0  0
 67 68  1  0  0  0  0
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  5 70  2  0  0  0  0
 70 71  1  0  0  0  0
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  3 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  2  0  0  0  0
M  END

     RDKit          3D

138143  0  0  0  0  0  0  0  0999 V2000
   13.3721   -0.9319   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0301    0.3956   -0.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7252    0.9069   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1464    2.2407   -1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0545    0.2663    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361   -0.6669    1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309032200392D          

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 45 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  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
 53 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 58 61  2  0  0  0  0
 50 61  1  0  0  0  0
 37 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 62 65  2  0  0  0  0
 32 65  1  0  0  0  0
 23 66  1  0  0  0  0
 66 67  2  0  0  0  0
 18 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
  5 70  2  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
  3 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0163902

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)OC1=C(OC)C=C(C=C1OC)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2C1=CC(OC)=C(O[C@@H](COC(C)=O)[C@H](OC(C)=O)C2=CC=C(OC(C)=O)C(OC)=C2)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C54H62O22/c1-27(55)67-25-47(51(73-31(5)59)33-13-15-39(71-29(3)57)41(17-33)61-7)75-53-43(63-9)19-35(20-44(53)64-10)49-37-23-70-50(38(37)24-69-49)36-21-45(65-11)54(46(22-36)66-12)76-48(26-68-28(2)56)52(74-32(6)60)34-14-16-40(72-30(4)58)42(18-34)62-8/h13-22,37-38,47-52H,23-26H2,1-12H3/t37-,38-,47+,48+,49+,50+,51-,52-/m1/s1

> <INCHI_KEY>
BHSRFQQARRZECZ-SWSTZQHCSA-N

> <FORMULA>
C54H62O22

> <MOLECULAR_WEIGHT>
1063.068

> <EXACT_MASS>
1062.373273636

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
108.23037186963853

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S)-2-{4-[(1R,3aS,4R,6aS)-4-(4-{[(1R,2S)-1,3-bis(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]propyl acetate

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
3.8454926533333333

> <ALOGPS_LOGS>
-6.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6863110759860356

> <JCHEM_POLAR_SURFACE_AREA>
250.09999999999994

> <JCHEM_REFRACTIVITY>
261.8635999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S)-2-{4-[(1R,3aS,4R,6aS)-4-(4-{[(1R,2S)-1,3-bis(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]propyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       1.520  17.660   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.512  16.496   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.016  15.041   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.528  14.750   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.033  13.295   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.545  13.004   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.553  14.168   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.065  13.877   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.073  15.041   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.569  12.422   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.049  11.549   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.041  10.384   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.528  10.675   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.520   9.511   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.024   8.056   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.008   9.802   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.561  11.258   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.065   9.802   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.577   9.511   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.586  10.675   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      11.098  10.384   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.082   8.056   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.073   6.892   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.577   5.437   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.697   4.174   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.626   2.946   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.081   3.450   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.051   4.989   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.506   5.493   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.435   4.265   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.554   3.002   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.058   1.547   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.571   1.256   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.075  -0.199   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      15.587  -0.490   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      16.595   0.674   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.067  -1.363   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.571  -2.819   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      12.562  -3.983   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.050  -3.692   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.042  -4.856   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.530  -4.565   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.522  -5.729   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.026  -3.110   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      13.067  -5.438   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      14.579  -5.729   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      15.587  -4.565   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      17.099  -4.856   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      15.083  -3.110   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      12.058  -6.602   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.546  -6.311   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.538  -7.475   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.042  -8.930   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       9.034 -10.094   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       7.522  -9.803   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.018  -8.348   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       6.513 -10.967   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      11.554  -9.221   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      12.058 -10.676   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      13.571 -10.967   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      12.562  -8.057   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      11.554  -1.072   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      10.546  -2.236   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       9.034  -1.945   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      11.050   0.383   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       6.561   7.183   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       6.057   8.638   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       4.545   8.929   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       3.537   7.765   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       2.024  12.131   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       0.512  12.422   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       0.008  13.877   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -1.504  14.168   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      -2.512  13.004   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -2.008  11.549   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      -4.025  13.295   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   72                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   70                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   11   18                                                       
CONECT   18   17   19   67                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24   66                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   24   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   27   32                                                  
CONECT   32   31   33   65                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   62                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   39   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   45   51   61                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   53   59   61                                                  
CONECT   59   58   60                                                       
CONECT   60   59                                                            
CONECT   61   58   50                                                       
CONECT   62   37   63   65                                                  
CONECT   63   62   64                                                       
CONECT   64   63                                                            
CONECT   65   62   32                                                       
CONECT   66   23   67                                                       
CONECT   67   66   18   68                                                  
CONECT   68   67   69                                                       
CONECT   69   68                                                            
CONECT   70    5   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71    3   73                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  162    0
END

View in JSmol

Synonyms

Value	Source
(1R,2S)-2-{4-[(1R,3as,4R,6as)-4-(4-{[(1R,2S)-1,3-bis(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]propyl acetic acid	Generator

Chemical Formula

C₅₄H₆₂O₂₂

Average Mass

1063.0680 Da

Monoisotopic Mass

1062.37327 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)OC1=C(OC)C=C(C=C1OC)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2C1=CC(OC)=C(O[C@@H](COC(C)=O)[C@H](OC(C)=O)C2=CC=C(OC(C)=O)C(OC)=C2)C(OC)=C1

InChI Identifier

InChI=1S/C54H62O22/c1-27(55)67-25-47(51(73-31(5)59)33-13-15-39(71-29(3)57)41(17-33)61-7)75-53-43(63-9)19-35(20-44(53)64-10)49-37-23-70-50(38(37)24-69-49)36-21-45(65-11)54(46(22-36)66-12)76-48(26-68-28(2)56)52(74-32(6)60)34-14-16-40(72-30(4)58)42(18-34)62-8/h13-22,37-38,47-52H,23-26H2,1-12H3/t37-,38-,47+,48+,49+,50+,51-,52-/m1/s1

InChI Key

BHSRFQQARRZECZ-SWSTZQHCSA-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
Hedyotis lawsoniae	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
Furanoid lignan
Norlignan skeleton
Neolignan skeleton
Furofuran lignan skeleton
M-dimethoxybenzene
Dimethoxybenzene
Phenol ester
Benzyloxycarbonyl
Methoxybenzene
Phenol ether
Furofuran
Phenoxy compound
Anisole
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tetrahydrofuran
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	5.18	ALOGPS
logP	3.85	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	250.1 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	261.86 m³·mol⁻¹	ChemAxon
Polarizability	108.23 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

162961503

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s)-2-{4-[(1r,3as,4r,6as)-4-(4-{[(1r,2s)-1,3-bis(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]propyl acetate (NP0163902)

MOL for NP0163902 ((1r,2s)-2-{4-[(1r,3as,4r,6as)-4-(4-{[(1r,2s)-1,3-bis(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]propyl acetate)

3D MOL for NP0163902 ((1r,2s)-2-{4-[(1r,3as,4r,6as)-4-(4-{[(1r,2s)-1,3-bis(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]propyl acetate)

3D SDF for NP0163902 ((1r,2s)-2-{4-[(1r,3as,4r,6as)-4-(4-{[(1r,2s)-1,3-bis(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]propyl acetate)

3D-SDF for NP0163902 ((1r,2s)-2-{4-[(1r,3as,4r,6as)-4-(4-{[(1r,2s)-1,3-bis(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]propyl acetate)

PDB for NP0163902 ((1r,2s)-2-{4-[(1r,3as,4r,6as)-4-(4-{[(1r,2s)-1,3-bis(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]propyl acetate)

3D PDB for NP0163902 ((1r,2s)-2-{4-[(1r,3as,4r,6as)-4-(4-{[(1r,2s)-1,3-bis(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]propyl acetate)

SMILES for NP0163902 ((1r,2s)-2-{4-[(1r,3as,4r,6as)-4-(4-{[(1r,2s)-1,3-bis(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]propyl acetate)

INCHI for NP0163902 ((1r,2s)-2-{4-[(1r,3as,4r,6as)-4-(4-{[(1r,2s)-1,3-bis(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]propyl acetate)

Structure for NP0163902 ((1r,2s)-2-{4-[(1r,3as,4r,6as)-4-(4-{[(1r,2s)-1,3-bis(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]propyl acetate)

3D Structure for NP0163902 ((1r,2s)-2-{4-[(1r,3as,4r,6as)-4-(4-{[(1r,2s)-1,3-bis(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-3-(acetyloxy)-1-[4-(acetyloxy)-3-methoxyphenyl]propyl acetate)