NP-MRD: Showing NP-Card for (5-{[3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0167800)

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Record Information

Version

2.0

Created at

2022-09-03 03:28:09 UTC

Updated at

2022-09-03 03:28:10 UTC

NP-MRD ID

NP0167800

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5-{[3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Description

(5-{[3,5-Bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. (5-{[3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Smilax glabra. These are carboxylic acids containing exactly six carboxyl groups (5-{[3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261500512D          

 71 75  0  0  0  0            999 V2000
   -7.3553   -5.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5348   -5.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0432   -6.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2227   -6.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378   -6.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9173   -6.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817   -6.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4324   -5.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119   -5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -4.1974    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
   -0.1624   -3.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174   -2.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347   -1.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416   -1.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6302    0.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851    1.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331    2.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880    2.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739    1.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259    2.4915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2665   -3.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0735   -3.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3284   -4.0556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -4.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3903   -5.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1973   -5.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0043   -3.7855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4944   -3.7855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0464   -3.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8534   -3.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7915   -2.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4325   -2.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9845   -2.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3706   -1.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9226   -1.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7296   -1.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5330   -4.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045   -3.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892   -3.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1023   -4.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8869   -3.7719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9307   -4.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5438   -5.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3723   -6.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461   -5.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830   -5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281   -7.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3486   -7.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6841   -6.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5046   -6.4669    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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 17  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 21 29  1  0  0  0  0
 14 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  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
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 33 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
 41 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 31 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 14 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 55 53  1  4  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
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 57 65  1  0  0  0  0
 51 66  1  0  0  0  0
 12 66  1  0  0  0  0
 66 67  1  0  0  0  0
  5 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
  3 70  1  0  0  0  0
 70 71  1  0  0  0  0
M  END

     RDKit          3D

123127  0  0  0  0  0  0  0  0999 V2000
    2.3058    0.1309   -9.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414   -0.9903   -9.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7297   -1.7150   -9.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2205   -1.3827   -7.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842   -2.1088   -7.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974   -1.6935   -5.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963   -0.5929   -5.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678   -0.2425   -4.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308    0.8536   -3.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3949   -5.3192    3.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123   -6.7123    3.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496   -7.4643    4.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631   -8.8132    4.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096   -9.4875    4.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012  -10.8536    4.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8333   -9.4445    2.6901 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0948    2.3186    0.5743 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004261500512D          

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M  END
> <DATABASE_ID>
NP0167800

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)OCC2OC(COC(=O)C=CC3=CC=C(O)C(OC)=C3)(OC3OC(COC(C)=O)C(OC(C)=O)C(O)C3OC(C)=O)C(OC(=O)C=CC3=CC=C(O)C(OC)=C3)C2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H52O23/c1-25(49)63-23-38-44(66-26(2)50)43(59)45(67-27(3)51)47(68-38)71-48(24-65-40(56)17-11-29-8-14-32(53)35(20-29)61-5)46(69-41(57)18-12-30-9-15-33(54)36(21-30)62-6)42(58)37(70-48)22-64-39(55)16-10-28-7-13-31(52)34(19-28)60-4/h7-21,37-38,42-47,52-54,58-59H,22-24H2,1-6H3

> <INCHI_KEY>
FLBSVECXTJOGJU-UHFFFAOYSA-N

> <FORMULA>
C48H52O23

> <MOLECULAR_WEIGHT>
996.921

> <EXACT_MASS>
996.289937934

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
98.99773602462949

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5-{[3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
4.5125036593333325

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.86725500684048

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.390385368513511

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7017834888093697

> <JCHEM_POLAR_SURFACE_AREA>
314.33

> <JCHEM_REFRACTIVITY>
240.264

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5-{[3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0     -13.730  -9.419   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -12.198  -9.580   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -11.572 -10.987   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.040 -11.148   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.414 -12.555   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.882 -12.716   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.977 -11.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.446 -11.631   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.819 -13.037   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -4.540 -10.385   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.009 -10.546   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.104  -9.300   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.580  -7.835   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.303  -5.786   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.779  -4.321   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.251  -3.176   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.758  -3.497   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.225  -1.712   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.806  -0.567   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.330   0.897   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.176   1.217   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.652   2.682   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.622   3.826   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.098   5.291   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.885   3.506   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.915   4.651   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.421   4.331   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.361   2.042   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.364  -5.786   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.870  -6.106   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.346  -7.570   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.853  -7.891   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.329  -9.355   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -7.835  -9.675   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -8.865  -8.531   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -9.341  -7.066   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -10.372  -8.851   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.883  -6.746   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -8.390  -7.066   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -9.420  -5.922   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -10.926  -6.242   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -8.944  -4.457   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.407  -5.281   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -7.438  -4.137   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.901  -4.961   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.425  -3.497   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.456  -2.352   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -6.962  -2.672   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -4.980  -0.888   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.088  -7.835   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.377  -7.359   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       2.521  -8.390   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.201  -9.896   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       3.986  -7.914   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.130  -8.944   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.595  -8.468   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.915  -6.962   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.380  -6.486   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.524  -7.517   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      10.989  -7.041   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       9.204  -9.023   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      10.348 -10.053   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      10.028 -11.560   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       7.739  -9.499   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -0.564  -9.300   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       0.342 -10.546   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0     -10.319 -13.800   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -11.851 -13.639   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -12.477 -12.233   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0     -14.009 -12.072   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   70                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   68                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   66                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   30   51                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   21                                                       
CONECT   30   14   31                                                       
CONECT   31   30   32   46                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   33   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   39   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   31   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   14   52   66                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   65                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   65                                                  
CONECT   63   62   64                                                       
CONECT   64   63                                                            
CONECT   65   62   57                                                       
CONECT   66   51   12   67                                                  
CONECT   67   66                                                            
CONECT   68    5   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69    3   71                                                  
CONECT   71   70                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  150    0
END

View in JSmol

Synonyms

Value	Source
(5-{[3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₈H₅₂O₂₃

Average Mass

996.9210 Da

Monoisotopic Mass

996.28994 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)OCC2OC(COC(=O)C=CC3=CC=C(O)C(OC)=C3)(OC3OC(COC(C)=O)C(OC(C)=O)C(O)C3OC(C)=O)C(OC(=O)C=CC3=CC=C(O)C(OC)=C3)C2O)=CC=C1O

InChI Identifier

InChI=1S/C48H52O23/c1-25(49)63-23-38-44(66-26(2)50)43(59)45(67-27(3)51)47(68-38)71-48(24-65-40(56)17-11-29-8-14-32(53)35(20-29)61-5)46(69-41(57)18-12-30-9-15-33(54)36(21-30)62-6)42(58)37(70-48)22-64-39(55)16-10-28-7-13-31(52)34(19-28)60-4/h7-21,37-38,42-47,52-54,58-59H,22-24H2,1-6H3

InChI Key

FLBSVECXTJOGJU-UHFFFAOYSA-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
Smilax glabra	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
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
Disaccharide
C-glycosyl compound
Methoxyphenol
Phenol ether
Phenoxy compound
Styrene
Methoxybenzene
Anisole
Phenol
Fatty acid ester
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Ketal
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Ether
Organoheterocyclic compound
Oxacycle
Acetal
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
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	3.73	ALOGPS
logP	4.51	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	9.39	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	314.33 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	240.26 m³·mol⁻¹	ChemAxon
Polarizability	99 Å³	ChemAxon
Number of Rings	5	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

74029828

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5-{[3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0167800)

MOL for NP0167800 ((5-{[3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0167800 ((5-{[3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0167800 ((5-{[3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0167800 ((5-{[3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0167800 ((5-{[3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0167800 ((5-{[3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0167800 ((5-{[3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0167800 ((5-{[3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0167800 ((5-{[3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0167800 ((5-{[3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)