NP-MRD: Showing NP-Card for 2-(4a-hydroxy-8-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h-pyrano[3,4-c]pyran-4-yl)-2-hydroxyethyl 6-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylate (NP0236364)

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Record Information

Version

2.0

Created at

2022-09-06 19:14:57 UTC

Updated at

2022-09-06 19:14:57 UTC

NP-MRD ID

NP0236364

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(4a-hydroxy-8-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h-pyrano[3,4-c]pyran-4-yl)-2-hydroxyethyl 6-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylate

Description

2-(4A-hydroxy-8-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H,4H,4aH,5H,6H,8H-pyrano[3,4-c]pyran-4-yl)-2-hydroxyethyl 6-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. 2-(4a-hydroxy-8-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h-pyrano[3,4-c]pyran-4-yl)-2-hydroxyethyl 6-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylate is found in Gentiana olivieri and Gentiana septemfida. Based on a literature review very few articles have been published on 2-(4a-hydroxy-8-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H,4H,4aH,5H,6H,8H-pyrano[3,4-c]pyran-4-yl)-2-hydroxyethyl 6-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062221142D          

 53 58  0  0  0  0            999 V2000
    5.1706    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4255    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406    1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156    1.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4255    2.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2102    3.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9246    8.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 35 36  1  0  0  0  0
 30 36  1  0  0  0  0
 14 36  1  0  0  0  0
 36 37  1  0  0  0  0
  7 38  2  0  0  0  0
 38 39  1  0  0  0  0
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 42 51  1  0  0  0  0
 51 52  1  0  0  0  0
 40 53  1  0  0  0  0
  6 53  1  0  0  0  0
  2 53  1  0  0  0  0
M  END

     RDKit          3D

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    7.6986    0.9585   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8650    1.0868   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8795    1.7994   -2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    1.3665   -3.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634   -2.3332   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6 53  1  0
 53 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 44 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 40 39  1  0
 39 38  1  0
 38  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  6
 53  2  1  0
 51 42  1  0
 36 14  1  0
  7  6  1  0
 26 17  1  0
 36 30  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  6
  3 58  1  1
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  6
 53 99  1  1
 40 87  1  6
 42 88  1  6
 44 89  1  1
 45 90  1  0
 45 91  1  0
 46 92  1  0
 47 93  1  6
 48 94  1  0
 49 95  1  1
 50 96  1  0
 51 97  1  1
 52 98  1  0
 38 86  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  6
 13 66  1  0
 14 67  1  1
 15 68  1  6
 17 69  1  6
 19 70  1  6
 20 71  1  0
 20 72  1  0
 21 73  1  0
 22 74  1  6
 23 75  1  0
 24 76  1  1
 25 77  1  0
 26 78  1  1
 27 79  1  0
 29 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 37 85  1  0
M  END


  Mrv1652309062221142D          

 53 58  0  0  0  0            999 V2000
    5.1706    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4255    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406    1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156    1.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4255    2.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    3.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    5.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    5.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    5.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    7.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    7.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    7.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    8.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    7.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    7.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    7.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    7.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    7.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    7.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    8.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    7.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    5.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    5.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.3646    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  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
 12 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  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 15 28  1  0  0  0  0
 28 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
 31 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
 30 36  1  0  0  0  0
 14 36  1  0  0  0  0
 36 37  1  0  0  0  0
  7 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 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
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  1  0  0  0  0
 40 53  1  0  0  0  0
  6 53  1  0  0  0  0
  2 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0236364

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C(O)CC2C1C(OC1OC(CO)C(O)C(O)C1O)OC=C2C(=O)OCC(O)C1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)OCCC12O

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O21/c1-10-14(35)4-11-12(7-48-28(18(10)11)52-30-24(41)22(39)20(37)16(5-33)50-30)26(43)47-9-15(36)19-29(49-8-13-27(44)46-3-2-32(13,19)45)53-31-25(42)23(40)21(38)17(6-34)51-31/h7-8,10-11,14-25,28-31,33-42,45H,2-6,9H2,1H3

> <INCHI_KEY>
WKWUCUUUPMTTOU-UHFFFAOYSA-N

> <FORMULA>
C32H46O21

> <MOLECULAR_WEIGHT>
766.699

> <EXACT_MASS>
766.253158501

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
72.90452593049662

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4a-hydroxy-8-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H,4H,4aH,5H,6H,8H-pyrano[3,4-c]pyran-4-yl)-2-hydroxyethyl 6-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate

> <JCHEM_LOGP>
-5.838849203666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.384358967191229

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.886155959914344

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2884310097598313

> <JCHEM_POLAR_SURFACE_AREA>
330.51

> <JCHEM_REFRACTIVITY>
164.8769

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(4a-hydroxy-8-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H,4H,5H,6H-pyrano[3,4-c]pyran-4-yl)-2-hydroxyethyl 6-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       9.652   0.607   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.128   2.071   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.222   3.317   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.682   3.317   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.128   4.563   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.592   4.087   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.926   4.857   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.926   6.397   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      14.260   7.167   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      11.592   7.167   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.592   8.707   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.259   9.477   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.925   8.707   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.259  11.017   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.925  11.787   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.591  11.017   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.258  11.787   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.924  11.017   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.590  11.787   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.257  11.017   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.257   9.477   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.590  13.327   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.257  14.097   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.924  14.097   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.924  15.637   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.258  13.327   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.591  14.097   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.925  13.327   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.259  14.097   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.592  13.327   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.926  14.097   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.926  15.637   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      14.260  13.327   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      14.260  11.787   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.926  11.017   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.592  11.787   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.592  10.247   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.260   4.087   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      14.260   2.547   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      12.926   1.777   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      12.926   0.237   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      14.260  -0.533   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      15.593   0.237   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      16.927  -0.533   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.261   0.237   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      18.261   1.777   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      16.927  -2.073   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      18.261  -2.843   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      15.593  -2.843   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      15.593  -4.383   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      14.260  -2.073   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      12.926  -2.843   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      11.592   2.547   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   53                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   53                                                  
CONECT    7    6    8   38                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   36                                                  
CONECT   15   14   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   17   27                                                  
CONECT   27   26                                                            
CONECT   28   15   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   30   14   37                                             
CONECT   37   36                                                            
CONECT   38    7   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   53                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   51                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   42   52                                                  
CONECT   52   51                                                            
CONECT   53   40    6    2                                                  
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Value	Source
2-(4a-Hydroxy-8-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H,4H,4ah,5H,6H,8H-pyrano[3,4-c]pyran-4-yl)-2-hydroxyethyl 6-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-carboxylic acid	Generator

Chemical Formula

C₃₂H₄₆O₂₁

Average Mass

766.6990 Da

Monoisotopic Mass

766.25316 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1C(O)CC2C1C(OC1OC(CO)C(O)C(O)C1O)OC=C2C(=O)OCC(O)C1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)OCCC12O

InChI Identifier

InChI=1S/C32H46O21/c1-10-14(35)4-11-12(7-48-28(18(10)11)52-30-24(41)22(39)20(37)16(5-33)50-30)26(43)47-9-15(36)19-29(49-8-13-27(44)46-3-2-32(13,19)45)53-31-25(42)23(40)21(38)17(6-34)51-31/h7-8,10-11,14-25,28-31,33-42,45H,2-6,9H2,1H3

InChI Key

WKWUCUUUPMTTOU-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
Gentiana olivieri	LOTUS Database	35616633
Gentiana septemfida	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Iridoid O-glycosides

Alternative Parents

Substituents

Iridoid o-glycoside
Terpene lactone
Glycosyl compound
Iridoid-skeleton
O-glycosyl compound
Monoterpenoid
Delta valerolactone
Delta_valerolactone
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Cyclic alcohol
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Lactone
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

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

163192477

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(4a-hydroxy-8-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h-pyrano[3,4-c]pyran-4-yl)-2-hydroxyethyl 6-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylate (NP0236364)

MOL for NP0236364 (2-(4a-hydroxy-8-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h-pyrano[3,4-c]pyran-4-yl)-2-hydroxyethyl 6-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D MOL for NP0236364 (2-(4a-hydroxy-8-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h-pyrano[3,4-c]pyran-4-yl)-2-hydroxyethyl 6-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D SDF for NP0236364 (2-(4a-hydroxy-8-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h-pyrano[3,4-c]pyran-4-yl)-2-hydroxyethyl 6-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D-SDF for NP0236364 (2-(4a-hydroxy-8-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h-pyrano[3,4-c]pyran-4-yl)-2-hydroxyethyl 6-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylate)

PDB for NP0236364 (2-(4a-hydroxy-8-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h-pyrano[3,4-c]pyran-4-yl)-2-hydroxyethyl 6-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D PDB for NP0236364 (2-(4a-hydroxy-8-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h-pyrano[3,4-c]pyran-4-yl)-2-hydroxyethyl 6-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylate)

SMILES for NP0236364 (2-(4a-hydroxy-8-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h-pyrano[3,4-c]pyran-4-yl)-2-hydroxyethyl 6-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylate)

INCHI for NP0236364 (2-(4a-hydroxy-8-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h-pyrano[3,4-c]pyran-4-yl)-2-hydroxyethyl 6-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylate)

Structure for NP0236364 (2-(4a-hydroxy-8-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h-pyrano[3,4-c]pyran-4-yl)-2-hydroxyethyl 6-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D Structure for NP0236364 (2-(4a-hydroxy-8-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h-pyrano[3,4-c]pyran-4-yl)-2-hydroxyethyl 6-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylate)