NP-MRD: Showing NP-Card for 1,2,14,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]tetraconta-4,12(17),13,15,18,20,22,33,35,37-decaen-29-yl 3,4,5-trihydroxybenzoate (NP0257078)

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Record Information

Version

2.0

Created at

2022-09-07 22:06:21 UTC

Updated at

2022-09-07 22:06:21 UTC

NP-MRD ID

NP0257078

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,2,14,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]tetraconta-4,12(17),13,15,18,20,22,33,35,37-decaen-29-yl 3,4,5-trihydroxybenzoate

Description

1,2,14,15,16,19,20,21,35,36-Decahydroxy-3,6,11,24,32-pentaoxo-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]Tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-29-yl 3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. 1,2,14,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]tetraconta-4,12(17),13,15,18,20,22,33,35,37-decaen-29-yl 3,4,5-trihydroxybenzoate is found in Acalypha indica, Geranium thunbergii, Phyllanthus amarus and Phyllanthus flexuosus. 1,2,14,15,16,19,20,21,35,36-Decahydroxy-3,6,11,24,32-pentaoxo-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]Tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-29-yl 3,4,5-trihydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161505252D          

 71 79  0  0  0  0            999 V2000
    2.7638    5.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4091    6.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    6.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741    5.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4659    4.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772    5.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0873    4.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7685    4.7748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048    3.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3177    3.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2491    3.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258    3.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7213    3.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391    4.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8448    4.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034    5.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150    3.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3654    2.9203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4005    3.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589    4.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    5.0176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8216    5.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5494    6.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9707    7.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    7.9218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1657    1.8065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7006    2.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9737    1.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4866    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3080    2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6320    1.8735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0090    3.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6701    4.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175    4.6456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2826    5.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1483    5.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0007    5.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3429    5.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1882    4.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8772    3.5218    0.0000 O   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  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 12 22  1  0  0  0  0
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 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 29 30  2  0  0  0  0
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 31 32  2  0  0  0  0
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 31 39  1  0  0  0  0
 27 40  1  0  0  0  0
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 44 46  1  0  0  0  0
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 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 10 70  1  0  0  0  0
 70 71  2  0  0  0  0
M  END

     RDKit          3D

103111  0  0  0  0  0  0  0  0999 V2000
    6.7891   -3.6787   -1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8140   -4.2321   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9737   -5.0525   -0.5558 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8816   -3.7650    1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238   -2.5712    1.3585 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4664   -1.5553    0.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980   -1.9775    2.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1536   -2.3740    3.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282   -0.9789    3.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1209   -0.6783    2.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    0.3267    3.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0671   -2.4847    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6913   -4.3503   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004161505252D          

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M  END
> <DATABASE_ID>
NP0257078

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)CC1(O)C(=O)C=C2C3C4=C(OC13O)C(O)=C(O)C=C4C(=O)OC1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)OC1C3OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H32O27/c1-10(45)8-43(63)22(51)7-15-26-25-14(6-20(50)30(55)34(25)71-44(26,43)64)40(61)69-36-35-33(67-41(15)62)21(66-42(36)70-37(58)11-2-16(46)27(52)17(47)3-11)9-65-38(59)12-4-18(48)28(53)31(56)23(12)24-13(39(60)68-35)5-19(49)29(54)32(24)57/h2-7,21,26,33,35-36,42,46-50,52-57,63-64H,8-9H2,1H3

> <INCHI_KEY>
RLIDGKWTTDJVIN-UHFFFAOYSA-N

> <FORMULA>
C44H32O27

> <MOLECULAR_WEIGHT>
992.713

> <EXACT_MASS>
992.11309577

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
87.25301022673156

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,14,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-29-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.3593092496666657

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.602034553410535

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.080039204683082

> <JCHEM_PKA_STRONGEST_BASIC>
-5.551333688384061

> <JCHEM_POLAR_SURFACE_AREA>
447.0900000000001

> <JCHEM_REFRACTIVITY>
223.31370000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,14,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-29-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       5.159  10.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.364  11.399   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.135  12.922   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.978  10.764   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.336   9.070   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.544  10.690   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.496   8.012   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.768   8.913   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.969   6.144   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.926   6.940   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.932   6.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.768   6.110   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.080   6.936   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.486   8.346   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.177   8.209   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.980   9.913   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.135   5.650   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.549   5.451   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.180   4.484   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.678   2.969   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.645   5.188   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.348   7.286   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.457   9.216   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.748   9.366   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.134  10.834   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.492  11.925   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.279  13.326   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.507  14.787   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.957  16.292   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.901  17.412   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.456  16.647   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.898  18.122   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.396  18.477   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.838  19.952   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.453  17.357   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      14.951  17.712   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.011  15.882   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      14.068  14.761   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      11.512  15.527   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.863  13.524   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      11.866  12.286   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.402  11.692   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      14.377  10.400   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      14.468   8.786   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      16.161   9.082   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      14.271   7.399   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.810   7.439   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.649   5.910   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      18.189   5.174   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      15.914   4.557   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      17.109   3.372   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      14.375   4.518   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      13.018   3.370   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      13.570   5.831   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.108   5.128   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.642   5.273   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      14.246   3.497   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      14.283   6.673   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      15.897   6.454   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      13.392   7.928   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      14.781   9.528   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      12.074   7.819   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      11.217   6.384   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      10.584   8.015   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      12.353   8.672   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       9.861   9.425   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       9.610  10.871   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      11.201  10.877   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      11.840   9.388   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      11.551   7.774   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      12.838   6.574   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7   15                                             
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   70                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14    5   11   16                                             
CONECT   16   15                                                            
CONECT   17   13   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   12   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   67                                                  
CONECT   27   26   28   40                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   31                                                       
CONECT   40   27   41                                                       
CONECT   41   40   42   68                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   54                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   46   55                                                  
CONECT   55   54   56   63                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62   55   64                                                  
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66   26   68                                                  
CONECT   68   67   41   69                                                  
CONECT   69   68   70                                                       
CONECT   70   69   10   71                                                  
CONECT   71   70                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  158    0
END

View in JSmol

Synonyms

Value	Source
1,2,14,15,16,19,20,21,35,36-Decahydroxy-3,6,11,24,32-pentaoxo-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0,.0,.0,.0,.0,.0,]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-29-yl 3,4,5-trihydroxybenzoic acid	Generator
1,2,14,15,16,19,20,21,35,36-Decahydroxy-3,6,11,24,32-pentaoxo-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-29-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₄₄H₃₂O₂₇

Average Mass

992.7130 Da

Monoisotopic Mass

992.11310 Da

IUPAC Name

1,2,14,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-29-yl 3,4,5-trihydroxybenzoate

Traditional Name

1,2,14,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-29-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

CC(=O)CC1(O)C(=O)C=C2C3C4=C(OC13O)C(O)=C(O)C=C4C(=O)OC1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)OC1C3OC2=O

InChI Identifier

InChI=1S/C44H32O27/c1-10(45)8-43(63)22(51)7-15-26-25-14(6-20(50)30(55)34(25)71-44(26,43)64)40(61)69-36-35-33(67-41(15)62)21(66-42(36)70-37(58)11-2-16(46)27(52)17(47)3-11)9-65-38(59)12-4-18(48)28(53)31(56)23(12)24-13(39(60)68-35)5-19(49)29(54)32(24)57/h2-7,21,26,33,35-36,42,46-50,52-57,63-64H,8-9H2,1H3

InChI Key

RLIDGKWTTDJVIN-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
Acalypha indica	LOTUS Database	35616633
Geranium thunbergii	LOTUS Database	35616633
Phyllanthus amarus	LOTUS Database	35616633
Phyllanthus flexuosus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Saccharolipid
Pentacarboxylic acid or derivatives
Macrolide
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Benzoate ester
Pyrogallol derivative
Coumaran
Benzenetriol
Benzoic acid or derivatives
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Cyclohexenone
Phenol
Benzenoid
Acyloin
Monocyclic benzene moiety
Monosaccharide
Beta-hydroxy ketone
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Tertiary alcohol
Lactone
Hemiacetal
Ketone
Cyclic ketone
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Aldehyde
Organooxygen compound
Carbonyl group
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	2.64	ALOGPS
logP	2.36	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	7.08	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	447.09 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	223.31 m³·mol⁻¹	ChemAxon
Polarizability	87.25 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

14887887

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0257078 (1,2,14,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]tetraconta-4,12(17),13,15,18,20,22,33,35,37-decaen-29-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0257078 (1,2,14,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]tetraconta-4,12(17),13,15,18,20,22,33,35,37-decaen-29-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0257078 (1,2,14,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]tetraconta-4,12(17),13,15,18,20,22,33,35,37-decaen-29-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0257078 (1,2,14,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]tetraconta-4,12(17),13,15,18,20,22,33,35,37-decaen-29-yl 3,4,5-trihydroxybenzoate)

PDB for NP0257078 (1,2,14,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]tetraconta-4,12(17),13,15,18,20,22,33,35,37-decaen-29-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0257078 (1,2,14,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]tetraconta-4,12(17),13,15,18,20,22,33,35,37-decaen-29-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0257078 (1,2,14,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]tetraconta-4,12(17),13,15,18,20,22,33,35,37-decaen-29-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0257078 (1,2,14,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]tetraconta-4,12(17),13,15,18,20,22,33,35,37-decaen-29-yl 3,4,5-trihydroxybenzoate)

Structure for NP0257078 (1,2,14,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]tetraconta-4,12(17),13,15,18,20,22,33,35,37-decaen-29-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0257078 (1,2,14,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]tetraconta-4,12(17),13,15,18,20,22,33,35,37-decaen-29-yl 3,4,5-trihydroxybenzoate)