NP-MRD: Showing NP-Card for epigynoside A (NP0028532)

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Record Information

Version

2.0

Created at

2021-06-19 20:23:52 UTC

Updated at

2021-06-29 23:55:22 UTC

NP-MRD ID

NP0028532

Secondary Accession Numbers

None

Natural Product Identification

Common Name

epigynoside A

Provided By

JEOL Database JEOL Logo

Description

epigynoside A is found in Epigynum auritum. epigynoside A was first documented in 2005 (Cao, J.-X., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122233D          

 82 86  0  0  0  0            999 V2000
   -5.1405    0.9287   -6.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0081   -0.4737   -6.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7649   -1.0092   -5.8004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7507   -1.1597   -4.2604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4175   -1.4354   -3.8327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472   -0.8131   -2.5962 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8056   -1.3872   -1.3978 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3106   -0.7866   -0.0809 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.6510    0.8596    0.1916 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.5246    1.0552    2.7341 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
   -5.1405    0.9287   -6.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0081   -0.4737   -6.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7649   -1.0092   -5.8004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7507   -1.1597   -4.2604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4175   -1.4354   -3.8327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472   -0.8131   -2.5962 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8056   -1.3872   -1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7809   -0.9399    0.1679 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.6792   -1.5516    2.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0697   -0.5190    2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8242    0.9629    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076   -2.1005   -2.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164   -0.5650   -3.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5066   -3.9674   -4.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636   -3.8874   -4.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472   -4.2390   -2.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5093   -5.3101   -4.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6247   -3.0361   -6.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188   -4.4691   -7.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5727   -2.7708   -6.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887   -1.6679   -8.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  1  0
 30  4  1  0
 33 34  1  0
  3  2  1  0
 28 14  1  0
 28 72  1  6
  9 10  1  1
 24 15  1  0
 15 54  1  6
  9 28  1  0
 14 53  1  1
 24 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 19 18  1  0
 11  9  1  0
 11 12  2  0
 12 13  1  0
 28 27  1  0
 14 15  1  0
 24 26  1  0
 26 27  1  0
 11 29  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6 29  1  0
 13 14  1  0
  6  5  1  0
 24 25  1  1
 19 21  1  0
 21 23  1  0
  4  3  1  0
 21 22  1  0
  3 35  1  0
 19 20  1  6
 35 33  1  0
 21 60  1  6
 33 31  1  0
  2  1  1  0
 31 32  1  0
  4  5  1  0
 35 36  1  0
 34 80  1  0
 36 82  1  0
  4 41  1  1
 33 79  1  1
 35 81  1  6
  3 40  1  1
 32 76  1  0
 32 77  1  0
 32 78  1  0
 31 75  1  1
 12 50  1  0
 13 51  1  0
 13 52  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
  8 45  1  0
  8 46  1  0
  7 43  1  0
  7 44  1  0
  6 42  1  6
 29 73  1  0
 29 74  1  0
 10 47  1  0
 10 48  1  0
 10 49  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 23 64  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 20 59  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END


  Mrv1652306192122233D          

 82 86  0  0  0  0            999 V2000
   -5.1405    0.9287   -6.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0081   -0.4737   -6.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7649   -1.0092   -5.8004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7507   -1.1597   -4.2604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4175   -1.4354   -3.8327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472   -0.8131   -2.5962 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8056   -1.3872   -1.3978 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3106   -0.7866   -0.0809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7809   -0.9399    0.1679 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4500   -2.4285    0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294   -0.5020   -1.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388    0.3126   -1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    0.8596    0.1916 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1518    0.1943    1.4912 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5246    1.0552    2.7341 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0288    1.3403    2.8644 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3059    2.2285    4.0715 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7720    1.6893    5.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3450    1.4860    5.2572 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6820    2.7454    5.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938    0.9691    6.7030 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1430    2.0497    7.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8508   -0.1105    7.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670    0.4850    4.0848 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5693   -0.9198    4.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673    0.3547    3.9288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9755   -0.5189    2.7407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3831   -0.0313    1.4024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5402   -1.0310   -2.4163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6765   -2.1437   -3.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5974   -3.4408   -4.3951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4373   -4.2639   -3.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6296   -3.3689   -5.9273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4247   -4.6521   -6.5266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5827   -2.3834   -6.4506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7363   -2.2810   -7.8814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2310    1.1715   -5.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0547    1.2560   -6.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935    1.4624   -6.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463   -0.3601   -6.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0792   -0.2119   -3.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339    0.2665   -2.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8778   -1.1829   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127   -2.4784   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783    0.2789   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776   -1.2497    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -3.0576   -0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -2.5678    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -2.8444    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281    0.6043   -1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372    0.7302    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572    1.9392    0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557   -0.7755    1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465    2.0279    2.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153    1.8446    1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789    0.3978    2.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3877    2.3290    4.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113    3.2389    3.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803    2.9534    4.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0398    0.6113    6.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533    1.6248    8.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1629    2.4487    7.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    2.8770    7.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534    0.1977    6.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260   -0.8659    4.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081   -1.5933    3.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -1.4231    5.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0105   -0.0713    4.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226    1.3444    3.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792   -1.5516    2.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0697   -0.5190    2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8242    0.9629    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076   -2.1005   -2.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164   -0.5650   -3.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5066   -3.9674   -4.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636   -3.8874   -4.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472   -4.2390   -2.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5093   -5.3101   -4.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6247   -3.0361   -6.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188   -4.4691   -7.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5727   -2.7708   -6.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887   -1.6679   -8.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  1  0  0  0  0
 30  4  1  0  0  0  0
 33 34  1  0  0  0  0
  3  2  1  0  0  0  0
 28 14  1  0  0  0  0
 28 72  1  6  0  0  0
  9 10  1  1  0  0  0
 24 15  1  0  0  0  0
 15 54  1  6  0  0  0
  9 28  1  0  0  0  0
 14 53  1  1  0  0  0
 24 19  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
 19 18  1  0  0  0  0
 11  9  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 28 27  1  0  0  0  0
 14 15  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 11 29  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
  6 29  1  0  0  0  0
 13 14  1  0  0  0  0
  6  5  1  0  0  0  0
 24 25  1  1  0  0  0
 19 21  1  0  0  0  0
 21 23  1  0  0  0  0
  4  3  1  0  0  0  0
 21 22  1  0  0  0  0
  3 35  1  0  0  0  0
 19 20  1  6  0  0  0
 35 33  1  0  0  0  0
 21 60  1  6  0  0  0
 33 31  1  0  0  0  0
  2  1  1  0  0  0  0
 31 32  1  0  0  0  0
  4  5  1  0  0  0  0
 35 36  1  0  0  0  0
 34 80  1  0  0  0  0
 36 82  1  0  0  0  0
  4 41  1  1  0  0  0
 33 79  1  1  0  0  0
 35 81  1  6  0  0  0
  3 40  1  1  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 31 75  1  1  0  0  0
 12 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  6 42  1  6  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 23 64  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 20 59  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028532

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])[H])[C@@]1(O[H])OC([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])=C4C([H])([H])[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])OC([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O8/c1-15-22(30)23(31)24(33-5)25(35-15)36-18-8-11-26(3)17(14-18)6-7-19-20(26)9-12-27(4)21(19)10-13-34-28(27,32)16(2)29/h6,15-16,18-25,29-32H,7-14H2,1-5H3/t15-,16+,18+,19-,20+,21+,22+,23-,24-,25+,26+,27+,28-/m1/s1

> <INCHI_KEY>
YQMIPSYCRJNMNN-GYPLYTKISA-N

> <FORMULA>
C28H46O8

> <MOLECULAR_WEIGHT>
510.668

> <EXACT_MASS>
510.319268441

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
57.216567428279575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R,6R)-6-{[(1R,2S,6S,7S,10S,11R,14S)-6-hydroxy-6-[(1S)-1-hydroxyethyl]-7,11-dimethyl-5-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadec-16-en-14-yl]oxy}-5-methoxy-2-methyloxane-3,4-diol

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
2.4527249839999983

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.747482081938436

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.810788505519886

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4619620544219307

> <JCHEM_POLAR_SURFACE_AREA>
117.84000000000002

> <JCHEM_REFRACTIVITY>
133.43060000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R,6R)-6-{[(1R,2S,6S,7S,10S,11R,14S)-6-hydroxy-6-[(1S)-1-hydroxyethyl]-7,11-dimethyl-5-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadec-16-en-14-yl]oxy}-5-methoxy-2-methyloxane-3,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
   -5.1405    0.9287   -6.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0081   -0.4737   -6.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7649   -1.0092   -5.8004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7507   -1.1597   -4.2604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4175   -1.4354   -3.8327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472   -0.8131   -2.5962 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8056   -1.3872   -1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106   -0.7866   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809   -0.9399    0.1679 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4500   -2.4285    0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294   -0.5020   -1.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388    0.3126   -1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    0.8596    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518    0.1943    1.4912 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5246    1.0552    2.7341 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0288    1.3403    2.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059    2.2285    4.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9463   -0.3601   -6.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2339    0.2665   -2.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8778   -1.1829   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5783    0.2789   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776   -1.2497    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -3.0576   -0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -2.5678    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -2.8444    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7372    0.7302    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572    1.9392    0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557   -0.7755    1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465    2.0279    2.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153    1.8446    1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789    0.3978    2.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3877    2.3290    4.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113    3.2389    3.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803    2.9534    4.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0398    0.6113    6.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0312   -1.4231    5.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0105   -0.0713    4.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226    1.3444    3.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792   -1.5516    2.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0697   -0.5190    2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8242    0.9629    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076   -2.1005   -2.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164   -0.5650   -3.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5066   -3.9674   -4.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636   -3.8874   -4.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472   -4.2390   -2.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5093   -5.3101   -4.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6247   -3.0361   -6.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188   -4.4691   -7.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5727   -2.7708   -6.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887   -1.6679   -8.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  1  0
 30  4  1  0
 33 34  1  0
  3  2  1  0
 28 14  1  0
 28 72  1  6
  9 10  1  1
 24 15  1  0
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 24 25  1  1
 19 21  1  0
 21 23  1  0
  4  3  1  0
 21 22  1  0
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  4  5  1  0
 35 36  1  0
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  4 41  1  1
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 35 81  1  6
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  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.141   0.929  -6.118  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.008  -0.474  -6.313  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.765  -1.009  -5.800  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.751  -1.160  -4.260  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.418  -1.435  -3.833  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.047  -0.813  -2.596  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.806  -1.387  -1.398  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.311  -0.787  -0.081  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.781  -0.940   0.168  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.450  -2.429   0.432  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.029  -0.502  -1.093  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.039   0.313  -1.058  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.651   0.860   0.192  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.152   0.194   1.491  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.525   1.055   2.734  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.029   1.340   2.864  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.306   2.228   4.072  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.772   1.689   5.273  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.345   1.486   5.257  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.682   2.745   5.115  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.994   0.969   6.703  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.143   2.050   7.778  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.851  -0.111   7.101  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.967   0.485   4.085  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.569  -0.920   4.366  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.567   0.355   3.929  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.976  -0.519   2.741  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.383  -0.031   1.402  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.540  -1.031  -2.416  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.676  -2.144  -3.789  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.597  -3.441  -4.395  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.437  -4.264  -3.834  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.630  -3.369  -5.927  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.425  -4.652  -6.527  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.583  -2.383  -6.451  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.736  -2.281  -7.881  0.00  0.00           O+0
HETATM   37  H   UNK     0      -5.231   1.172  -5.056  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.055   1.256  -6.620  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.293   1.462  -6.559  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.946  -0.360  -6.137  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.079  -0.212  -3.823  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.234   0.267  -2.675  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.878  -1.183  -1.494  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.713  -2.478  -1.379  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.578   0.279  -0.077  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.878  -1.250   0.735  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.628  -3.058  -0.447  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.599  -2.568   0.712  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.070  -2.844   1.233  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.528   0.604  -1.985  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.737   0.730   0.117  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.457   1.939   0.215  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.656  -0.776   1.569  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.046   2.028   2.554  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.415   1.845   1.973  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.579   0.398   2.963  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.388   2.329   4.208  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.911   3.239   3.915  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.580   2.953   4.178  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.040   0.611   6.738  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.953   1.625   8.770  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.163   2.449   7.800  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.444   2.877   7.624  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.753   0.198   6.884  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.626  -0.866   4.646  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.508  -1.593   3.508  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.031  -1.423   5.176  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.010  -0.071   4.836  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.023   1.344   3.799  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.679  -1.552   2.946  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.070  -0.519   2.686  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.824   0.963   1.224  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.308  -2.100  -2.499  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.016  -0.565  -3.261  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.507  -3.967  -4.078  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.464  -3.887  -4.158  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.447  -4.239  -2.740  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.509  -5.310  -4.148  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.625  -3.036  -6.248  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.219  -4.469  -7.465  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.573  -2.771  -6.278  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.489  -1.668  -8.013  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    3    1                                                       
CONECT    3    2    4   35   40                                             
CONECT    4   30    3    5   41                                             
CONECT    5    6    4                                                       
CONECT    6    7   29    5   42                                             
CONECT    7    8    6   43   44                                             
CONECT    8    9    7   45   46                                             
CONECT    9   10   28   11    8                                             
CONECT   10    9   47   48   49                                             
CONECT   11    9   12   29                                                  
CONECT   12   11   13   50                                                  
CONECT   13   12   14   51   52                                             
CONECT   14   28   53   15   13                                             
CONECT   15   24   54   16   14                                             
CONECT   16   15   17   55   56                                             
CONECT   17   16   18   57   58                                             
CONECT   18   17   19                                                       
CONECT   19   24   18   21   20                                             
CONECT   20   19   59                                                       
CONECT   21   19   23   22   60                                             
CONECT   22   21   61   62   63                                             
CONECT   23   21   64                                                       
CONECT   24   15   19   26   25                                             
CONECT   25   24   65   66   67                                             
CONECT   26   24   27   68   69                                             
CONECT   27   28   26   70   71                                             
CONECT   28   14   72    9   27                                             
CONECT   29   11    6   73   74                                             
CONECT   30   31    4                                                       
CONECT   31   30   33   32   75                                             
CONECT   32   31   76   77   78                                             
CONECT   33   34   35   31   79                                             
CONECT   34   33   80                                                       
CONECT   35    3   33   36   81                                             
CONECT   36   35   82                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  172    0
END

RDKit          3D

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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₆O₈

Average Mass

510.6680 Da

Monoisotopic Mass

510.31927 Da

IUPAC Name

(2R,3R,4R,5R,6R)-6-{[(1R,2S,6S,7S,10S,11R,14S)-6-hydroxy-6-[(1S)-1-hydroxyethyl]-7,11-dimethyl-5-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadec-16-en-14-yl]oxy}-5-methoxy-2-methyloxane-3,4-diol

Traditional Name

(2R,3R,4R,5R,6R)-6-{[(1R,2S,6S,7S,10S,11R,14S)-6-hydroxy-6-[(1S)-1-hydroxyethyl]-7,11-dimethyl-5-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadec-16-en-14-yl]oxy}-5-methoxy-2-methyloxane-3,4-diol

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])(C([H])([H])[H])[C@@]1(O[H])OC([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])=C4C([H])([H])[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])OC([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C28H46O8/c1-15-22(30)23(31)24(33-5)25(35-15)36-18-8-11-26(3)17(14-18)6-7-19-20(26)9-12-27(4)21(19)10-13-34-28(27,32)16(2)29/h6,15-16,18-25,29-32H,7-14H2,1-5H3/t15-,16+,18+,19-,20+,21+,22+,23-,24-,25+,26+,27+,28-/m1/s1

InChI Key

YQMIPSYCRJNMNN-GYPLYTKISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, NULL, 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
Epigynum auritum	JEOL database	Cao, J.-X., et al, Tetrahedron 61, 6630 (2005)

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	1.78	ALOGPS
logP	2.45	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	10.81	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	117.84 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	133.43 m³·mol⁻¹	ChemAxon
Polarizability	57.22 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Cao, J.-X., et al. (2005). Cao, J.-X., et al, Tetrahedron 61, 6630 (2005). Tetrahedron.

Showing NP-Card for epigynoside A (NP0028532)

MOL for NP0028532 (epigynoside A)

3D MOL for NP0028532 (epigynoside A)

3D SDF for NP0028532 (epigynoside A)

3D-SDF for NP0028532 (epigynoside A)

PDB for NP0028532 (epigynoside A)

3D PDB for NP0028532 (epigynoside A)

SMILES for NP0028532 (epigynoside A)

INCHI for NP0028532 (epigynoside A)

Structure for NP0028532 (epigynoside A)

3D Structure for NP0028532 (epigynoside A)