NP-MRD: Showing NP-Card for agnucastoside C (NP0030827)

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Record Information

Version

2.0

Created at

2021-06-19 22:04:54 UTC

Updated at

2021-06-29 23:59:03 UTC

NP-MRD ID

NP0030827

Secondary Accession Numbers

None

Natural Product Identification

Common Name

agnucastoside C

Provided By

JEOL Database JEOL Logo

Description

agnucastoside C is found in Vitex agnus-castus. agnucastoside C was first documented in 2003 (Kuruuzum-Uz, A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100043D          

 85 89  0  0  0  0            999 V2000
    0.6679   -0.1978    3.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5260   -0.5186    2.2544 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2640    0.7747    1.4302 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2267    0.7180    0.2291 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4342   -0.0137    0.8308 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8278   -1.1224    1.6902 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5315   -2.2224    0.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370   -3.4022    1.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325   -3.6240    2.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -4.4367    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071   -4.2371   -0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3257   -0.6510   -3.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1872    1.7839   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8879    4.0658   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7628    4.1975   -2.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6904    5.0538   -5.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
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  6  2  1  0  0  0  0
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M  END

     RDKit          3D

 85 89  0  0  0  0  0  0  0  0999 V2000
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    1.3257   -0.6510   -3.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656   -0.9238   -1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    1.8545    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7372    0.3736    1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1872    1.7839   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8879    4.0658   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6248    4.7843    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890    1.9676   -4.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7628    4.1975   -2.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112    5.3353   -4.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6904    5.0538   -5.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899    3.5290   -6.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733    0.6954   -6.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420    1.0479   -4.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5058    3.7196    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6811    2.9105    2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1568    0.7295    2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2184    1.0732    4.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8368    2.0683    3.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282   -0.1753    3.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  2  3  1  0
 25 26  1  0
 30 31  1  0
  6  2  1  0
 44 46  1  0
  2  1  1  0
 46 48  1  0
 19 20  1  0
 48 27  1  0
 20 22  1  0
 20 21  2  0
 44 45  1  0
 43 36  1  0
 29 30  1  0
 36 37  2  0
 37 38  1  0
 32 33  2  0
 38 39  2  0
 32 34  1  0
 39 41  1  0
 41 43  2  0
 31 32  1  0
 41 42  1  0
 34 35  2  0
 39 40  1  0
  4 19  1  0
  6  7  1  0
  3 25  1  0
  7  8  1  0
 25 24  1  0
  8 10  1  0
 24 23  1  0
 10 11  2  0
 23 19  2  0
 11 12  1  0
  3  4  1  0
  8  9  2  0
 35 36  1  0
 12 13  2  0
 13 14  1  0
 27 28  1  0
 14 15  2  0
 28 29  1  0
 15 17  1  0
 29 44  1  0
 17 18  2  0
 18 12  1  0
  4  5  1  0
 15 16  1  0
 27 26  1  0
 48 49  1  0
 46 47  1  0
 34 73  1  0
 35 74  1  0
 27 69  1  6
 44 80  1  1
 45 81  1  0
 49 85  1  0
 48 84  1  1
 29 70  1  6
 30 71  1  0
 30 72  1  0
 47 83  1  0
 46 82  1  6
 25 68  1  6
 23 67  1  0
  3 54  1  1
  4 55  1  6
  5 56  1  0
  5 57  1  0
  6 58  1  1
  2 53  1  1
  1 50  1  0
  1 51  1  0
  1 52  1  0
 22 66  1  0
 43 79  1  0
 37 75  1  0
 38 76  1  0
 42 78  1  0
 40 77  1  0
 10 59  1  0
 11 60  1  0
 13 61  1  0
 14 62  1  0
 17 64  1  0
 18 65  1  0
 16 63  1  0
M  END


  Mrv1652306202100043D          

 85 89  0  0  0  0            999 V2000
    0.6679   -0.1978    3.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5260   -0.5186    2.2544 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2640    0.7747    1.4302 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2267    0.7180    0.2291 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4342   -0.0137    0.8308 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8278   -1.1224    1.6902 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5315   -2.2224    0.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370   -3.4022    1.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325   -3.6240    2.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -4.4367    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071   -4.2371   -0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334   -5.2467   -1.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352   -4.8134   -3.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -5.7320   -4.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1534   -7.0860   -3.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068   -7.9484   -4.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243   -7.5380   -2.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719   -6.6168   -1.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5986    0.0358   -0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182   -0.1148   -2.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5110    0.3952   -2.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119   -0.8403   -3.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789   -0.3755   -0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5587   -0.1721    0.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1838    0.9158    0.9477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0376    0.9909    2.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3987    1.2190    1.7149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5274    2.4465    1.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8773    2.6578    0.5464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8986    3.8904   -0.3702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9076    3.7781   -1.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1786    2.8928   -2.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2114    2.2539   -2.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0324    2.7255   -3.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896    3.4246   -3.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7390    3.2161   -4.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    4.3308   -4.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428    4.1746   -5.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5566    2.8950   -5.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720    2.6702   -6.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402    1.7846   -5.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941    0.5265   -5.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086    1.9332   -4.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7979    2.8316    1.7615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1565    3.0142    1.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6896    1.5945    2.6617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4509    1.8187    3.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2310    1.2902    3.0083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1767    0.0606    3.7474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454    0.2642    4.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016    0.4881    3.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8509   -1.1121    4.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3056   -1.2243    2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144    1.6481    2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111    1.7347   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936    0.6811    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187   -0.4058    0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411   -1.4483    2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870   -5.3810    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889   -3.2691   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2197   -3.7553   -3.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8304   -5.3897   -5.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966   -8.8528   -4.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174   -8.5932   -2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419   -6.9854   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257   -0.6510   -3.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656   -0.9238   -1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    1.8545    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7372    0.3736    1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1872    1.7839   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8879    4.0658   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6248    4.7843    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890    1.9676   -4.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7628    4.1975   -2.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112    5.3353   -4.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6904    5.0538   -5.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899    3.5290   -6.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733    0.6954   -6.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420    1.0479   -4.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5058    3.7196    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6811    2.9105    2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1568    0.7295    2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2184    1.0732    4.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8368    2.0683    3.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282   -0.1753    3.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  2  3  1  0  0  0  0
 25 26  1  0  0  0  0
 30 31  1  0  0  0  0
  6  2  1  0  0  0  0
 44 46  1  0  0  0  0
  2  1  1  0  0  0  0
 46 48  1  0  0  0  0
 19 20  1  0  0  0  0
 48 27  1  0  0  0  0
 20 22  1  0  0  0  0
 20 21  2  0  0  0  0
 44 45  1  0  0  0  0
 43 36  1  0  0  0  0
 29 30  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 32 33  2  0  0  0  0
 38 39  2  0  0  0  0
 32 34  1  0  0  0  0
 39 41  1  0  0  0  0
 41 43  2  0  0  0  0
 31 32  1  0  0  0  0
 41 42  1  0  0  0  0
 34 35  2  0  0  0  0
 39 40  1  0  0  0  0
  4 19  1  0  0  0  0
  6  7  1  0  0  0  0
  3 25  1  0  0  0  0
  7  8  1  0  0  0  0
 25 24  1  0  0  0  0
  8 10  1  0  0  0  0
 24 23  1  0  0  0  0
 10 11  2  0  0  0  0
 23 19  2  0  0  0  0
 11 12  1  0  0  0  0
  3  4  1  0  0  0  0
  8  9  2  0  0  0  0
 35 36  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 27 28  1  0  0  0  0
 14 15  2  0  0  0  0
 28 29  1  0  0  0  0
 15 17  1  0  0  0  0
 29 44  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
  4  5  1  0  0  0  0
 15 16  1  0  0  0  0
 27 26  1  0  0  0  0
 48 49  1  0  0  0  0
 46 47  1  0  0  0  0
 34 73  1  0  0  0  0
 35 74  1  0  0  0  0
 27 69  1  6  0  0  0
 44 80  1  1  0  0  0
 45 81  1  0  0  0  0
 49 85  1  0  0  0  0
 48 84  1  1  0  0  0
 29 70  1  6  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 47 83  1  0  0  0  0
 46 82  1  6  0  0  0
 25 68  1  6  0  0  0
 23 67  1  0  0  0  0
  3 54  1  1  0  0  0
  4 55  1  6  0  0  0
  5 56  1  0  0  0  0
  5 57  1  0  0  0  0
  6 58  1  1  0  0  0
  2 53  1  1  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
 22 66  1  0  0  0  0
 43 79  1  0  0  0  0
 37 75  1  0  0  0  0
 38 76  1  0  0  0  0
 42 78  1  0  0  0  0
 40 77  1  0  0  0  0
 10 59  1  0  0  0  0
 11 60  1  0  0  0  0
 13 61  1  0  0  0  0
 14 62  1  0  0  0  0
 17 64  1  0  0  0  0
 18 65  1  0  0  0  0
 16 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030827

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H36O15/c1-16-24(47-27(39)11-5-17-2-7-19(35)8-3-17)13-20-21(32(43)44)14-46-33(28(16)20)49-34-31(42)30(41)29(40)25(48-34)15-45-26(38)10-6-18-4-9-22(36)23(37)12-18/h2-12,14,16,20,24-25,28-31,33-37,40-42H,13,15H2,1H3,(H,43,44)/b10-6+,11-5+/t16-,20+,24+,25-,28+,29-,30+,31-,33+,34+/m1/s1

> <INCHI_KEY>
WUVKQNIZPPBNHK-VHTQDCPFSA-N

> <FORMULA>
C34H36O15

> <MOLECULAR_WEIGHT>
684.647

> <EXACT_MASS>
684.205420459

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
67.54025513579936

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.940712617333332

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.992031166617165

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2333708934726255

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490946693305277

> <JCHEM_POLAR_SURFACE_AREA>
238.96999999999997

> <JCHEM_REFRACTIVITY>
167.78339999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 89  0  0  0  0  0  0  0  0999 V2000
    0.6679   -0.1978    3.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5260   -0.5186    2.2544 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2640    0.7747    1.4302 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2267    0.7180    0.2291 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4342   -0.0137    0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2370   -3.4022    1.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325   -3.6240    2.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -4.4367    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071   -4.2371   -0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2114    2.2539   -2.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0324    2.7255   -3.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896    3.4246   -3.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7390    3.2161   -4.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    4.3308   -4.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428    4.1746   -5.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5566    2.8950   -5.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720    2.6702   -6.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3086    1.9332   -4.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7979    2.8316    1.7615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1565    3.0142    1.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6896    1.5945    2.6617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4509    1.8187    3.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2310    1.2902    3.0083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1767    0.0606    3.7474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454    0.2642    4.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016    0.4881    3.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8509   -1.1121    4.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3056   -1.2243    2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144    1.6481    2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111    1.7347   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936    0.6811    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187   -0.4058    0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411   -1.4483    2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870   -5.3810    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889   -3.2691   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2197   -3.7553   -3.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8304   -5.3897   -5.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966   -8.8528   -4.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174   -8.5932   -2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419   -6.9854   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257   -0.6510   -3.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656   -0.9238   -1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    1.8545    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7372    0.3736    1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1872    1.7839   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8879    4.0658   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6248    4.7843    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890    1.9676   -4.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7628    4.1975   -2.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112    5.3353   -4.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6904    5.0538   -5.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899    3.5290   -6.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733    0.6954   -6.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420    1.0479   -4.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5058    3.7196    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6811    2.9105    2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1568    0.7295    2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2184    1.0732    4.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8368    2.0683    3.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282   -0.1753    3.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  2  3  1  0
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 18 65  1  0
 16 63  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.668  -0.198   3.742  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.526  -0.519   2.254  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.264   0.775   1.430  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.227   0.718   0.229  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.434  -0.014   0.831  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.828  -1.122   1.690  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.532  -2.222   0.811  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.237  -3.402   1.404  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.232  -3.624   2.605  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.887  -4.437   0.408  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.907  -4.237  -0.920  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.533  -5.247  -1.920  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.035  -4.813  -3.127  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.383  -5.732  -4.120  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.153  -7.086  -3.915  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.507  -7.948  -4.910  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.424  -7.538  -2.734  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.772  -6.617  -1.740  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.599   0.036  -0.963  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.418  -0.115  -2.184  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.511   0.395  -2.357  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.812  -0.840  -3.139  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.679  -0.376  -0.943  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.559  -0.172   0.090  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.184   0.916   0.948  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.038   0.991   2.094  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.399   1.219   1.715  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.527   2.446   1.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.877   2.658   0.546  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.899   3.890  -0.370  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.908   3.778  -1.416  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.179   2.893  -2.402  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.211   2.254  -2.532  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.032   2.725  -3.320  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.890   3.425  -3.237  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.739   3.216  -4.126  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.001   4.331  -4.555  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.143   4.175  -5.350  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.557   2.895  -5.693  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.672   2.670  -6.450  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.840   1.785  -5.257  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.294   0.527  -5.557  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.309   1.933  -4.489  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.798   2.832   1.762  0.00  0.00           C+0
HETATM   45  O   UNK     0      -7.157   3.014   1.366  0.00  0.00           O+0
HETATM   46  C   UNK     0      -5.690   1.595   2.662  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.451   1.819   3.859  0.00  0.00           O+0
HETATM   48  C   UNK     0      -4.231   1.290   3.008  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.177   0.061   3.747  0.00  0.00           O+0
HETATM   50  H   UNK     0      -0.245   0.264   4.131  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.502   0.488   3.927  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.851  -1.112   4.316  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.306  -1.224   2.143  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.514   1.648   2.048  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.511   1.735  -0.070  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.994   0.681   1.470  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.119  -0.406   0.073  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.541  -1.448   2.456  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.587  -5.381   0.847  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.189  -3.269  -1.329  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.220  -3.755  -3.303  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.830  -5.390  -5.049  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.297  -8.853  -4.625  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.617  -8.593  -2.569  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.242  -6.985  -0.832  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.326  -0.651  -3.961  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.166  -0.924  -1.741  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.270   1.855   0.382  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.737   0.374   1.102  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.187   1.784  -0.040  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.888   4.066  -0.808  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.625   4.784   0.201  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.189   1.968  -4.080  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.763   4.197  -2.482  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.311   5.335  -4.274  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.690   5.054  -5.673  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.090   3.529  -6.637  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.073   0.695  -6.130  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.842   1.048  -4.156  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.506   3.720   2.336  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.681   2.910   2.186  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.157   0.730   2.174  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.218   1.073   4.450  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.837   2.068   3.674  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.228  -0.175   3.794  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    3    6    1   53                                             
CONECT    3    2   25    4   54                                             
CONECT    4   19    3    5   55                                             
CONECT    5    6    4   56   57                                             
CONECT    6    5    2    7   58                                             
CONECT    7    6    8                                                       
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10    8   11   59                                                  
CONECT   11   10   12   60                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14   61                                                  
CONECT   14   13   15   62                                                  
CONECT   15   14   17   16                                                  
CONECT   16   15   63                                                       
CONECT   17   15   18   64                                                  
CONECT   18   17   12   65                                                  
CONECT   19   20    4   23                                                  
CONECT   20   19   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   66                                                       
CONECT   23   24   19   67                                                  
CONECT   24   25   23                                                       
CONECT   25   26    3   24   68                                             
CONECT   26   25   27                                                       
CONECT   27   48   28   26   69                                             
CONECT   28   27   29                                                       
CONECT   29   30   28   44   70                                             
CONECT   30   31   29   71   72                                             
CONECT   31   30   32                                                       
CONECT   32   33   34   31                                                  
CONECT   33   32                                                            
CONECT   34   32   35   73                                                  
CONECT   35   34   36   74                                                  
CONECT   36   43   37   35                                                  
CONECT   37   36   38   75                                                  
CONECT   38   37   39   76                                                  
CONECT   39   38   41   40                                                  
CONECT   40   39   77                                                       
CONECT   41   39   43   42                                                  
CONECT   42   41   78                                                       
CONECT   43   36   41   79                                                  
CONECT   44   46   45   29   80                                             
CONECT   45   44   81                                                       
CONECT   46   44   48   47   82                                             
CONECT   47   46   83                                                       
CONECT   48   46   27   49   84                                             
CONECT   49   48   85                                                       
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    2                                                            
CONECT   54    3                                                            
CONECT   55    4                                                            
CONECT   56    5                                                            
CONECT   57    5                                                            
CONECT   58    6                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   13                                                            
CONECT   62   14                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   25                                                            
CONECT   69   27                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   37                                                            
CONECT   76   38                                                            
CONECT   77   40                                                            
CONECT   78   42                                                            
CONECT   79   43                                                            
CONECT   80   44                                                            
CONECT   81   45                                                            
CONECT   82   46                                                            
CONECT   83   47                                                            
CONECT   84   48                                                            
CONECT   85   49                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  178    0
END

RDKit          3D

85 89  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₆O₁₅

Average Mass

684.6470 Da

Monoisotopic Mass

684.20542 Da

IUPAC Name

(1S,4aR,6S,7S,7aR)-1-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[(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

[H]OC(=O)C1=C([H])O[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C3=C([H])C([H])=C(O[H])C(O[H])=C3[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]2([H])[C@@]1([H])C([H])([H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])[C@@]2([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C34H36O15/c1-16-24(47-27(39)11-5-17-2-7-19(35)8-3-17)13-20-21(32(43)44)14-46-33(28(16)20)49-34-31(42)30(41)29(40)25(48-34)15-45-26(38)10-6-18-4-9-22(36)23(37)12-18/h2-12,14,16,20,24-25,28-31,33-37,40-42H,13,15H2,1H3,(H,43,44)/b10-6+,11-5+/t16-,20+,24+,25-,28+,29-,30+,31-,33+,34+/m1/s1

InChI Key

WUVKQNIZPPBNHK-VHTQDCPFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Vitex agnus-castus	JEOL database	Kuruuzum-Uz, A., et al., Phytochemistry 63, 959 (2003)

Chemical Taxonomy

Classification

Not classified

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	2.72	ALOGPS
logP	2.94	ChemAxon
logS	-3.8	ALOGPS
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	167.78 m³·mol⁻¹	ChemAxon
Polarizability	67.54 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

Not Available

References

General References

Kuruuzum-Uz, A., et al. (2003). Kuruuzum-Uz, A., et al., Phytochemistry 63, 959 (2003). Phytochem..

Showing NP-Card for agnucastoside C (NP0030827)

MOL for NP0030827 (agnucastoside C)

3D MOL for NP0030827 (agnucastoside C)

3D SDF for NP0030827 (agnucastoside C)

3D-SDF for NP0030827 (agnucastoside C)

PDB for NP0030827 (agnucastoside C)

3D PDB for NP0030827 (agnucastoside C)

SMILES for NP0030827 (agnucastoside C)

INCHI for NP0030827 (agnucastoside C)

Structure for NP0030827 (agnucastoside C)

3D Structure for NP0030827 (agnucastoside C)