NP-MRD: Showing NP-Card for (1s,4as,7s,7as)-1-{[(2s,3r,4s,5s,6r)-6-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid (NP0207868)

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Record Information

Version

2.0

Created at

2022-09-05 04:38:49 UTC

Updated at

2022-09-05 04:38:50 UTC

NP-MRD ID

NP0207868

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4as,7s,7as)-1-{[(2s,3r,4s,5s,6r)-6-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid

Description

Agnucastoside C 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. (1s,4as,7s,7as)-1-{[(2s,3r,4s,5s,6r)-6-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid is found in Vitex agnus-castus. (1s,4as,7s,7as)-1-{[(2s,3r,4s,5s,6r)-6-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid was first documented in 2003 (PMID: 12895546). Based on a literature review a small amount of articles have been published on Agnucastoside C (PMID: 29170391) (PMID: 27650129).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052206382D          

 49 53  0  0  1  0            999 V2000
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 49 17  1  6  0  0  0
  2 49  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309052206382D          

 49 53  0  0  1  0            999 V2000
    0.4243   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4743   -2.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894   -2.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -2.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249   -3.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -4.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755   -4.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960   -5.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316   -5.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467   -6.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822   -7.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -6.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906   -5.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.9521    0.0000 C   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
    6.2102    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -3.5854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4957   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -3.9979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0668   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  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  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 35 42  1  0  0  0  0
 28 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 26 47  1  0  0  0  0
 47 48  1  1  0  0  0
 24 49  1  0  0  0  0
 49 17  1  6  0  0  0
  2 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207868

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]1(CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](COC(=O)\C=C\C3=CC=C(O)C(O)=C3)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(O)=O)OC(=O)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H36O15/c1-34(49-26(39)11-5-17-2-7-19(35)8-3-17)13-12-20-21(31(43)44)15-46-32(27(20)34)48-33-30(42)29(41)28(40)24(47-33)16-45-25(38)10-6-18-4-9-22(36)23(37)14-18/h2-11,14-15,20,24,27-30,32-33,35-37,40-42H,12-13,16H2,1H3,(H,43,44)/b10-6+,11-5+/t20-,24-,27-,28-,29+,30-,32+,33+,34+/m1/s1

> <INCHI_KEY>
MWGKBEQCSIYUEZ-TWLNFAMBSA-N

> <FORMULA>
C34H36O15

> <MOLECULAR_WEIGHT>
684.647

> <EXACT_MASS>
684.205420459

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
67.30770920326333

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aS,7S,7aS)-1-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <JCHEM_LOGP>
3.117395610333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.992014480873618

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.233363532164653

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490946694055815

> <JCHEM_POLAR_SURFACE_AREA>
238.96999999999997

> <JCHEM_REFRACTIVITY>
167.5892

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aS,7S,7aS)-1-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-7-methyl-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       0.792  -3.319   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.752  -3.956   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.847  -5.201   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.315  -5.040   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.473  -6.608   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.568  -7.854   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.194  -9.261   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.726  -9.422   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.352 -10.829   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.447 -12.075   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.073 -13.482   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.916 -11.914   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.289 -10.507   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.924   1.777   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.258   2.547   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.590   2.547   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.258  -2.073   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.924  -4.383   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.258  -5.153   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.591  -4.383   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.925  -5.153   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.259  -4.383   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.259  -2.843   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.925  -2.073   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.591  -2.843   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.925  -0.533   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.259   0.237   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.259   1.777   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.592   2.547   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.592   4.087   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.259   4.857   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      10.259   6.397   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.925   4.087   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.591   4.857   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.925   2.547   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.925  -6.693   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.259  -7.463   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.591  -7.463   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.591  -9.003   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.258  -6.693   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.924  -7.463   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15   49                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    8                                                       
CONECT   15    2   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   49                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   18   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   49                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   47                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   43                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   35                                                       
CONECT   43   28   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   26   48                                                  
CONECT   48   47                                                            
CONECT   49   24   17    2                                                  
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₆O₁₅

Average Mass

684.6470 Da

Monoisotopic Mass

684.20542 Da

IUPAC Name

(1S,4aS,7S,7aS)-1-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@]1(CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](COC(=O)\C=C\C3=CC=C(O)C(O)=C3)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(O)=O)OC(=O)\C=C\C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C34H36O15/c1-34(49-26(39)11-5-17-2-7-19(35)8-3-17)13-12-20-21(31(43)44)15-46-32(27(20)34)48-33-30(42)29(41)28(40)24(47-33)16-45-25(38)10-6-18-4-9-22(36)23(37)14-18/h2-11,14-15,20,24,27-30,32-33,35-37,40-42H,12-13,16H2,1H3,(H,43,44)/b10-6+,11-5+/t20-,24-,27-,28-,29+,30-,32+,33+,34+/m1/s1

InChI Key

MWGKBEQCSIYUEZ-TWLNFAMBSA-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
Vitex agnus-castus	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
Coumaric acid ester
Cinnamic acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
O-glycosyl compound
Iridoid-skeleton
Glycosyl compound
Monoterpenoid
Aromatic monoterpenoid
Bicyclic monoterpenoid
Tricarboxylic acid or derivatives
Catechol
Styrene
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Monosaccharide
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous ester
Secondary alcohol
Carboxylic acid ester
Acetal
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Carboxylic acid
Oxacycle
Carbonyl group
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
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	3.12	ChemAxon
pKa (Strongest Acidic)	4.23	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	238.97 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	167.59 m³·mol⁻¹	ChemAxon
Polarizability	67.31 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00036695

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

101260814

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Panda S, Kar A, Biswas S: Preventive effect of Agnucastoside C against Isoproterenol-induced myocardial injury. Sci Rep. 2017 Nov 23;7(1):16146. doi: 10.1038/s41598-017-16075-0. [PubMed:29170391 ]
Feng SX, Yi B, Zhang M, Xu J, Lin H, Xu WT: Iridoid glycosides from Callicarpa nudiflora Hook. Nat Prod Res. 2017 Jan;31(2):181-189. doi: 10.1080/14786419.2016.1224872. Epub 2016 Sep 21. [PubMed:27650129 ]
Kuruuzum-Uz A, Stroch K, Demirezer LO, Zeeck A: Glucosides from Vitex agnus-castus. Phytochemistry. 2003 Aug;63(8):959-64. doi: 10.1016/s0031-9422(03)00285-1. [PubMed:12895546 ]
LOTUS database [Link]

Showing NP-Card for (1s,4as,7s,7as)-1-{[(2s,3r,4s,5s,6r)-6-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid (NP0207868)

MOL for NP0207868 ((1s,4as,7s,7as)-1-{[(2s,3r,4s,5s,6r)-6-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D MOL for NP0207868 ((1s,4as,7s,7as)-1-{[(2s,3r,4s,5s,6r)-6-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D SDF for NP0207868 ((1s,4as,7s,7as)-1-{[(2s,3r,4s,5s,6r)-6-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D-SDF for NP0207868 ((1s,4as,7s,7as)-1-{[(2s,3r,4s,5s,6r)-6-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

PDB for NP0207868 ((1s,4as,7s,7as)-1-{[(2s,3r,4s,5s,6r)-6-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D PDB for NP0207868 ((1s,4as,7s,7as)-1-{[(2s,3r,4s,5s,6r)-6-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

SMILES for NP0207868 ((1s,4as,7s,7as)-1-{[(2s,3r,4s,5s,6r)-6-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

INCHI for NP0207868 ((1s,4as,7s,7as)-1-{[(2s,3r,4s,5s,6r)-6-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

Structure for NP0207868 ((1s,4as,7s,7as)-1-{[(2s,3r,4s,5s,6r)-6-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D Structure for NP0207868 ((1s,4as,7s,7as)-1-{[(2s,3r,4s,5s,6r)-6-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid)