NP-MRD: Showing NP-Card for 3-(acetyloxy)-5-[(1e)-2-[(1s,14s)-4,6,10,11-tetrakis(acetyloxy)-15,22-dioxapentacyclo[12.8.0.0²,⁷.0⁸,¹³.0¹⁶,²¹]docosa-2,4,6,8,10,12,16,18,20-nonaen-18-yl]ethenyl]phenyl acetate (NP0288465)

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Record Information

Version

2.0

Created at

2022-09-09 18:10:50 UTC

Updated at

2022-09-09 18:10:50 UTC

NP-MRD ID

NP0288465

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(acetyloxy)-5-[(1e)-2-[(1s,14s)-4,6,10,11-tetrakis(acetyloxy)-15,22-dioxapentacyclo[12.8.0.0²,⁷.0⁸,¹³.0¹⁶,²¹]docosa-2,4,6,8,10,12,16,18,20-nonaen-18-yl]ethenyl]phenyl acetate

Description

(1S,14S)-4,10,11-tris(acetyloxy)-18-[(E)-2-[3,5-bis(acetyloxy)phenyl]ethenyl]-15,22-dioxapentacyclo[12.8.0.0²,⁷.0⁸,¹³.0¹⁶,²¹]Docosa-2(7),3,5,8,10,12,16(21),17,19-nonaen-6-yl acetate belongs to the class of organic compounds known as stilbenolignans. These are non-conventional lignans that derived from stilbene. They are characterized by a p-dioxin ring substituted at one carbon atom by a C3C6 (phenylpropan) group and fused to one ring of the stilbene moiety. 3-(acetyloxy)-5-[(1e)-2-[(1s,14s)-4,6,10,11-tetrakis(acetyloxy)-15,22-dioxapentacyclo[12.8.0.0²,⁷.0⁸,¹³.0¹⁶,²¹]docosa-2,4,6,8,10,12,16,18,20-nonaen-18-yl]ethenyl]phenyl acetate is found in Senna garrettiana. Based on a literature review very few articles have been published on (1S,14S)-4,10,11-tris(acetyloxy)-18-[(E)-2-[3,5-bis(acetyloxy)phenyl]ethenyl]-15,22-dioxapentacyclo[12.8.0.0²,⁷.0⁸,¹³.0¹⁶,²¹]Docosa-2(7),3,5,8,10,12,16(21),17,19-nonaen-6-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092220102D          

 54 59  0  0  1  0            999 V2000
    1.5864    4.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163    3.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    3.5405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    3.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864    2.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3841    0.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
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M  END

     RDKit          3D

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    0.3072   -1.6849   -0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 55  1  0
  1 56  1  0
  1 57  1  0
  6 58  1  0
  8 59  1  0
  9 60  1  0
 11 61  1  0
 12 62  1  0
 46 81  1  6
 17 64  1  1
 15 63  1  0
 19 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 30 72  1  0
 36 73  1  0
 36 74  1  0
 36 75  1  0
 38 76  1  0
 42 77  1  0
 42 78  1  0
 42 79  1  0
 44 80  1  0
 48 82  1  0
 52 83  1  0
 52 84  1  0
 52 85  1  0
 54 86  1  0
M  END


  Mrv1652309092220102D          

 54 59  0  0  1  0            999 V2000
    1.5864    4.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163    3.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    3.5405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    3.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864    2.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -0.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -1.1368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2573   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075    0.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675    1.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375    2.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877   -0.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9578    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4177    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7679    0.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675   -3.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776   -2.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4177   -3.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2278   -3.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1476   -4.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -3.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873   -3.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172   -4.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -5.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675   -5.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873   -6.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -3.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771   -1.9164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3670   -2.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    1.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039    1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841    0.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    2.1373    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
  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  2  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
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 16  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  2  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  0  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
 35 37  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 39 44  1  0  0  0  0
 44 45  2  0  0  0  0
 32 45  1  0  0  0  0
 45 46  1  0  0  0  0
 17 46  1  0  0  0  0
 46 47  1  6  0  0  0
 13 47  1  0  0  0  0
  7 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 49 54  2  0  0  0  0
  5 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0288465

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1=CC(\C=C\C2=CC=C3O[C@@H]4[C@@H](OC3=C2)C2=CC(OC(C)=O)=C(OC(C)=O)C=C2C2=C(OC(C)=O)C=C(OC(C)=O)C=C42)=CC(OC(C)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H32O14/c1-19(41)47-27-11-26(12-28(14-27)48-20(2)42)8-7-25-9-10-33-34(13-25)54-39-31-18-36(51-23(5)45)35(50-22(4)44)17-30(31)38-32(40(39)53-33)15-29(49-21(3)43)16-37(38)52-24(6)46/h7-18,39-40H,1-6H3/b8-7+/t39-,40-/m0/s1

> <INCHI_KEY>
SDJWLMPMAVSKCD-DWIJEPTLSA-N

> <FORMULA>
C40H32O14

> <MOLECULAR_WEIGHT>
736.682

> <EXACT_MASS>
736.17920571

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
78.06494104700684

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(acetyloxy)-5-[(E)-2-[(1S,14S)-4,6,10,11-tetrakis(acetyloxy)-15,22-dioxapentacyclo[12.8.0.0^{2,7}.0^{8,13}.0^{16,21}]docosa-2,4,6,8,10,12,16,18,20-nonaen-18-yl]ethenyl]phenyl acetate

> <JCHEM_LOGP>
4.712245143333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.653228408857129

> <JCHEM_POLAR_SURFACE_AREA>
176.26

> <JCHEM_REFRACTIVITY>
186.90839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-5-[(E)-2-[(1S,14S)-4,6,10,11-tetrakis(acetyloxy)-15,22-dioxapentacyclo[12.8.0.0^{2,7}.0^{8,13}.0^{16,21}]docosa-2,4,6,8,10,12,16,18,20-nonaen-18-yl]ethenyl]phenyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       2.961   8.355   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.457   6.900   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.945   6.609   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.465   5.736   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.961   4.281   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.969   3.117   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.465   1.661   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.473   0.497   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.986   0.788   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.994  -0.376   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.490  -1.831   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.498  -2.995   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.010  -2.704   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.514  -1.249   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.506  -0.085   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.027  -0.958   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.035  -2.122   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.547  -1.831   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.051  -0.376   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.563  -0.085   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.067   1.370   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      15.059   2.534   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.547   2.243   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      15.563   3.990   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      16.571  -1.249   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      18.084  -0.958   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      18.588   0.497   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.580   1.661   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      20.100   0.788   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      16.067  -2.704   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.555  -2.995   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.051  -4.450   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.059  -5.614   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      16.571  -5.323   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      17.580  -6.488   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.092  -6.197   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      17.076  -7.943   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.555  -7.070   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.043  -7.361   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.539  -8.816   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      13.547  -9.980   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.059  -9.689   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      13.043 -11.435   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      12.035  -6.197   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.539  -4.741   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.531  -3.577   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.018  -3.868   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.953   1.370   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.945   2.534   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -0.567   2.243   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -1.071   0.788   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.063  -0.376   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -2.584   0.497   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       1.449   3.990   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   54                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   48                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   47                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   10                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18   46                                                  
CONECT   18   17   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31                                                       
CONECT   31   30   18   32                                                  
CONECT   32   31   33   45                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   39   45                                                       
CONECT   45   44   32   46                                                  
CONECT   46   45   17   47                                                  
CONECT   47   46   13                                                       
CONECT   48    7   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   49    5                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Value	Source
(1S,14S)-4,10,11-Tris(acetyloxy)-18-[(e)-2-[3,5-bis(acetyloxy)phenyl]ethenyl]-15,22-dioxapentacyclo[12.8.0.0,.0,.0,]docosa-2(7),3,5,8,10,12,16(21),17,19-nonaen-6-yl acetic acid	Generator

Chemical Formula

C₄₀H₃₂O₁₄

Average Mass

736.6820 Da

Monoisotopic Mass

736.17921 Da

IUPAC Name

3-(acetyloxy)-5-[(E)-2-[(1S,14S)-4,6,10,11-tetrakis(acetyloxy)-15,22-dioxapentacyclo[12.8.0.0^{2,7}.0^{8,13}.0^{16,21}]docosa-2,4,6,8,10,12,16,18,20-nonaen-18-yl]ethenyl]phenyl acetate

Traditional Name

3-(acetyloxy)-5-[(E)-2-[(1S,14S)-4,6,10,11-tetrakis(acetyloxy)-15,22-dioxapentacyclo[12.8.0.0^{2,7}.0^{8,13}.0^{16,21}]docosa-2,4,6,8,10,12,16,18,20-nonaen-18-yl]ethenyl]phenyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=CC(\C=C\C2=CC=C3O[C@@H]4[C@@H](OC3=C2)C2=CC(OC(C)=O)=C(OC(C)=O)C=C2C2=C(OC(C)=O)C=C(OC(C)=O)C=C42)=CC(OC(C)=O)=C1

InChI Identifier

InChI=1S/C40H32O14/c1-19(41)47-27-11-26(12-28(14-27)48-20(2)42)8-7-25-9-10-33-34(13-25)54-39-31-18-36(51-23(5)45)35(50-22(4)44)17-30(31)38-32(40(39)53-33)15-29(49-21(3)43)16-37(38)52-24(6)46/h7-18,39-40H,1-6H3/b8-7+/t39-,40-/m0/s1

InChI Key

SDJWLMPMAVSKCD-DWIJEPTLSA-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
Senna garrettiana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenolignans. These are non-conventional lignans that derived from stilbene. They are characterized by a p-dioxin ring substituted at one carbon atom by a C3C6 (phenylpropan) group and fused to one ring of the stilbene moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Stilbenolignans

Sub Class

Not Available

Direct Parent

Stilbenolignans

Alternative Parents

Substituents

Stilbenolignan skeleton
Hexacarboxylic acid or derivatives
Phenanthrene
Stilbene
Naphthalene
Phenol ester
Phenoxy compound
Styrene
Alkyl aryl ether
Monocyclic benzene moiety
Para-dioxin
Benzenoid
Carboxylic acid ester
Ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen 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	4.71	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	176.26 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	186.91 m³·mol⁻¹	ChemAxon
Polarizability	78.06 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

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163185658

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(acetyloxy)-5-[(1e)-2-[(1s,14s)-4,6,10,11-tetrakis(acetyloxy)-15,22-dioxapentacyclo[12.8.0.0²,⁷.0⁸,¹³.0¹⁶,²¹]docosa-2,4,6,8,10,12,16,18,20-nonaen-18-yl]ethenyl]phenyl acetate (NP0288465)

MOL for NP0288465 (3-(acetyloxy)-5-[(1e)-2-[(1s,14s)-4,6,10,11-tetrakis(acetyloxy)-15,22-dioxapentacyclo[12.8.0.0²,⁷.0⁸,¹³.0¹⁶,²¹]docosa-2,4,6,8,10,12,16,18,20-nonaen-18-yl]ethenyl]phenyl acetate)

3D MOL for NP0288465 (3-(acetyloxy)-5-[(1e)-2-[(1s,14s)-4,6,10,11-tetrakis(acetyloxy)-15,22-dioxapentacyclo[12.8.0.0²,⁷.0⁸,¹³.0¹⁶,²¹]docosa-2,4,6,8,10,12,16,18,20-nonaen-18-yl]ethenyl]phenyl acetate)

3D SDF for NP0288465 (3-(acetyloxy)-5-[(1e)-2-[(1s,14s)-4,6,10,11-tetrakis(acetyloxy)-15,22-dioxapentacyclo[12.8.0.0²,⁷.0⁸,¹³.0¹⁶,²¹]docosa-2,4,6,8,10,12,16,18,20-nonaen-18-yl]ethenyl]phenyl acetate)

3D-SDF for NP0288465 (3-(acetyloxy)-5-[(1e)-2-[(1s,14s)-4,6,10,11-tetrakis(acetyloxy)-15,22-dioxapentacyclo[12.8.0.0²,⁷.0⁸,¹³.0¹⁶,²¹]docosa-2,4,6,8,10,12,16,18,20-nonaen-18-yl]ethenyl]phenyl acetate)

PDB for NP0288465 (3-(acetyloxy)-5-[(1e)-2-[(1s,14s)-4,6,10,11-tetrakis(acetyloxy)-15,22-dioxapentacyclo[12.8.0.0²,⁷.0⁸,¹³.0¹⁶,²¹]docosa-2,4,6,8,10,12,16,18,20-nonaen-18-yl]ethenyl]phenyl acetate)

3D PDB for NP0288465 (3-(acetyloxy)-5-[(1e)-2-[(1s,14s)-4,6,10,11-tetrakis(acetyloxy)-15,22-dioxapentacyclo[12.8.0.0²,⁷.0⁸,¹³.0¹⁶,²¹]docosa-2,4,6,8,10,12,16,18,20-nonaen-18-yl]ethenyl]phenyl acetate)

SMILES for NP0288465 (3-(acetyloxy)-5-[(1e)-2-[(1s,14s)-4,6,10,11-tetrakis(acetyloxy)-15,22-dioxapentacyclo[12.8.0.0²,⁷.0⁸,¹³.0¹⁶,²¹]docosa-2,4,6,8,10,12,16,18,20-nonaen-18-yl]ethenyl]phenyl acetate)

INCHI for NP0288465 (3-(acetyloxy)-5-[(1e)-2-[(1s,14s)-4,6,10,11-tetrakis(acetyloxy)-15,22-dioxapentacyclo[12.8.0.0²,⁷.0⁸,¹³.0¹⁶,²¹]docosa-2,4,6,8,10,12,16,18,20-nonaen-18-yl]ethenyl]phenyl acetate)

Structure for NP0288465 (3-(acetyloxy)-5-[(1e)-2-[(1s,14s)-4,6,10,11-tetrakis(acetyloxy)-15,22-dioxapentacyclo[12.8.0.0²,⁷.0⁸,¹³.0¹⁶,²¹]docosa-2,4,6,8,10,12,16,18,20-nonaen-18-yl]ethenyl]phenyl acetate)

3D Structure for NP0288465 (3-(acetyloxy)-5-[(1e)-2-[(1s,14s)-4,6,10,11-tetrakis(acetyloxy)-15,22-dioxapentacyclo[12.8.0.0²,⁷.0⁸,¹³.0¹⁶,²¹]docosa-2,4,6,8,10,12,16,18,20-nonaen-18-yl]ethenyl]phenyl acetate)