NP-MRD: Showing NP-Card for 7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[3-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)benzoyloxy]-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid (NP0246311)

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Record Information

Version

2.0

Created at

2022-09-07 07:44:15 UTC

Updated at

2022-09-07 07:44:16 UTC

NP-MRD ID

NP0246311

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[3-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)benzoyloxy]-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid

Description

7-Methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[3-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)benzoyloxy]-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid 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. 7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[3-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)benzoyloxy]-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid is found in Ophiorrhiza liukiuensis, Swertia franchetiana and Swertia japonica. 7-Methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[3-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)benzoyloxy]-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191514132D          

 55 60  0  0  0  0            999 V2000
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    2.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    1.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    2.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    5.0178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    5.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    5.7323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    6.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4034    6.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8159    5.7323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    7.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    7.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    7.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    7.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    6.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    6.4468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.7310    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  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  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 43 52  1  0  0  0  0
 52 53  1  0  0  0  0
 41 54  2  0  0  0  0
 37 54  1  0  0  0  0
 33 55  2  0  0  0  0
 29 55  1  0  0  0  0
M  END

     RDKit          3D

 97102  0  0  0  0  0  0  0  0999 V2000
    3.2862   -2.2419    1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303   -1.2672    0.4694 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.8452   -1.2379   -0.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4690   -2.8685   -0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704   -3.7017   -0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7727   -3.2293   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -1.9578    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873   -1.5219    0.9588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4346   -1.7673    2.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6041   -2.3814    2.9941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7095   -1.3338    2.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0025   -1.6098    4.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2143   -1.2153    4.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1294   -0.5344    3.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8602   -0.2340    2.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8340    0.4495    1.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7211    0.8350    0.6145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9157    2.2022    0.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7158    3.5662   -1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7655    4.6824   -0.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1979    0.2959   -1.7046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3103   -0.7939   -1.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0597   -2.1962   -1.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3395   -1.5047   -0.3718 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.0597    0.5583    0.4114 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2987    0.9478   -0.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9365    1.6995    0.8333 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3992    1.7917    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9045    0.4832    0.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3091   -2.1419    4.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4630   -1.4255    5.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3639    4.4605    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2234    1.7134    0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 75  1  0
 30 76  1  6
 31 77  1  0
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 33 79  1  0
M  END


  Mrv1533004191514132D          

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   -3.1034    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  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  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 43 52  1  0  0  0  0
 52 53  1  0  0  0  0
 41 54  2  0  0  0  0
 37 54  1  0  0  0  0
 33 55  2  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0246311

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C(CC2C1C(OC1OC(CO)C(O)C(O)C1O)OC=C2C(O)=O)OC(=O)C1=CC=CC(OC(=O)C2=CC=CC(OC3OC(CO)C(O)C(O)C3O)=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H42O19/c1-14-21(10-19-20(31(45)46)13-49-34(24(14)19)55-36-30(44)28(42)26(40)23(12-38)54-36)52-33(48)16-5-2-6-17(8-16)50-32(47)15-4-3-7-18(9-15)51-35-29(43)27(41)25(39)22(11-37)53-35/h2-9,13-14,19,21-30,34-44H,10-12H2,1H3,(H,45,46)

> <INCHI_KEY>
SPWKTWFVULCXGX-UHFFFAOYSA-N

> <FORMULA>
C36H42O19

> <MOLECULAR_WEIGHT>
778.713

> <EXACT_MASS>
778.232029132

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
75.31378793996498

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[3-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)benzoyloxy]-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-0.6312710073333342

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.903449713535919

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.995059818617763

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923436946117

> <JCHEM_POLAR_SURFACE_AREA>
297.89

> <JCHEM_REFRACTIVITY>
178.45549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[3-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)benzoyloxy]-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.530   1.777   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.864   2.547   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.864   4.087   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.198   4.857   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.198   6.397   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.531   7.167   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.531   4.087   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.865   4.857   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.531   2.547   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.865   1.777   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.198   1.777   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.198   0.237   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.864  -0.533   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.197  -5.153   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.864  -5.153   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.713  -1.303   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.483   0.031   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.713   1.365   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.023   0.031   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.793  -1.303   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.333  -1.303   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.103   0.031   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.333   1.365   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -8.103   2.698   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -7.333   4.032   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.793   4.032   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -8.103   5.366   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.643   5.366   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.413   6.699   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.643   8.033   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.103   8.033   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -7.333   9.367   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -8.103  10.700   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -9.643  10.700   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -10.413  12.034   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -11.953  12.034   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -12.723  10.700   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -9.643  13.368   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -10.413  14.701   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -8.103  13.368   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -7.333  14.701   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -7.333  12.034   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -5.793  12.034   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -7.333   6.699   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.793   1.365   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    9   19                                                  
CONECT   19   18                                                            
CONECT   20    7   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    5   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    3   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   55                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   55                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   54                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   54                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   52                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   43   53                                                  
CONECT   53   52                                                            
CONECT   54   41   37                                                       
CONECT   55   33   29                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

View in JSmol

Synonyms

Value	Source
7-Methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[3-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)benzoyloxy]-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-carboxylate	Generator

Chemical Formula

C₃₆H₄₂O₁₉

Average Mass

778.7130 Da

Monoisotopic Mass

778.23203 Da

IUPAC Name

7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[3-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)benzoyloxy]-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid

Traditional Name

7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[3-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)benzoyloxy]-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1C(CC2C1C(OC1OC(CO)C(O)C(O)C1O)OC=C2C(O)=O)OC(=O)C1=CC=CC(OC(=O)C2=CC=CC(OC3OC(CO)C(O)C(O)C3O)=C2)=C1

InChI Identifier

InChI=1S/C36H42O19/c1-14-21(10-19-20(31(45)46)13-49-34(24(14)19)55-36-30(44)28(42)26(40)23(12-38)54-36)52-33(48)16-5-2-6-17(8-16)50-32(47)15-4-3-7-18(9-15)51-35-29(43)27(41)25(39)22(11-37)53-35/h2-9,13-14,19,21-30,34-44H,10-12H2,1H3,(H,45,46)

InChI Key

SPWKTWFVULCXGX-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
Ophiorrhiza liukiuensis	LOTUS Database	35616633
Swertia franchetiana	LOTUS Database	35616633
Swertia japonica	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
Depside backbone
Iridoid o-glycoside
Terpene glycoside
Phenolic glycoside
Glycosyl compound
Iridoid-skeleton
O-glycosyl compound
Aromatic monoterpenoid
Benzoate ester
Bicyclic monoterpenoid
Monoterpenoid
Phenol ester
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Phenol ether
Phenoxy compound
Benzoyl
Oxane
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Vinylogous ester
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Carboxylic acid
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
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	-0.44	ALOGPS
logP	-0.63	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	297.89 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	178.46 m³·mol⁻¹	ChemAxon
Polarizability	75.31 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

72951325

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[3-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)benzoyloxy]-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid (NP0246311)

MOL for NP0246311 (7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[3-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)benzoyloxy]-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D MOL for NP0246311 (7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[3-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)benzoyloxy]-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D SDF for NP0246311 (7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[3-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)benzoyloxy]-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D-SDF for NP0246311 (7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[3-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)benzoyloxy]-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

PDB for NP0246311 (7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[3-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)benzoyloxy]-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D PDB for NP0246311 (7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[3-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)benzoyloxy]-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

SMILES for NP0246311 (7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[3-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)benzoyloxy]-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

INCHI for NP0246311 (7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[3-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)benzoyloxy]-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

Structure for NP0246311 (7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[3-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)benzoyloxy]-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D Structure for NP0246311 (7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[3-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)benzoyloxy]-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)