NP-MRD: Showing NP-Card for kalanchoside A (NP0034981)

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Record Information

Version

2.0

Created at

2021-06-20 18:33:21 UTC

Updated at

2021-06-30 00:05:42 UTC

NP-MRD ID

NP0034981

Secondary Accession Numbers

None

Natural Product Identification

Common Name

kalanchoside A

Provided By

JEOL Database JEOL Logo

Description

kalanchoside A is found in Helleborus caucasicus and Kalanchoe gracilis. kalanchoside A was first documented in 2006 (Wu, P. -L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120333D          

 82 87  0  0  0  0            999 V2000
   -4.5471    1.9326    5.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502    2.7247    5.1756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7738    2.5512    3.8388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045    3.1658    3.6118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1144    2.9720    2.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779    1.5997    1.9071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0563    1.0765    1.0828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1749    1.7942   -0.2633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8803    1.7148   -1.1177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1106    2.6894   -2.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8473    0.7591   -2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  6  0  0  0
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M  END

     RDKit          3D

 82 87  0  0  0  0  0  0  0  0999 V2000
   -4.5471    1.9326    5.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502    2.7247    5.1756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7738    2.5512    3.8388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045    3.1658    3.6118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1144    2.9720    2.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779    1.5997    1.9071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0563    1.0765    1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8803    1.7148   -1.1177 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.6940    0.7921   -3.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499    0.0849   -0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8473    0.7591   -2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317    2.8305   -1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739    2.4862   -0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852    3.7793    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.0372    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    0.4976    0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    5.1685    3.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    6.2156    4.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102    4.6709    6.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019    6.4670    6.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2221    4.6491    4.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8129    4.1712    6.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  6
 34 32  1  0
 17 18  1  0
 18 24  2  0
  9  8  1  0
  9 32  1  0
 12 13  1  0
 29 27  1  0
 18 19  1  0
 24 23  1  0
 23 21  1  0
 21 20  1  0
 20 19  2  0
 15 14  1  0
 21 22  2  0
 14 13  1  0
 12 52  1  1
 15 27  1  0
 10 11  2  0
  7  6  1  0
 15 16  1  6
  7  8  1  0
 27 28  1  6
  6 34  1  0
 29 69  1  6
  9 12  1  0
 10 51  1  0
 32 31  1  0
 27 26  1  0
 26 25  1  0
 25 17  1  0
 17 15  1  0
 31 30  1  0
  6  5  1  0
 30 29  1  0
 32 33  1  1
 12 29  1  0
  4 35  1  0
 35 37  1  0
 37 39  1  0
 39  2  1  0
  2  3  1  0
  3  4  1  0
 39 40  1  0
 37 38  1  0
 35 36  1  0
  2  1  1  0
  4  5  1  0
  7 47  1  0
  7 48  1  0
  6 46  1  1
 34 75  1  0
 34 76  1  0
  8 49  1  0
  8 50  1  0
 31 72  1  0
 31 73  1  0
 30 70  1  0
 30 71  1  0
 14 55  1  0
 14 56  1  0
 13 53  1  0
 13 54  1  0
 26 66  1  0
 26 67  1  0
 25 64  1  0
 25 65  1  0
 17 60  1  1
 33 74  1  0
 24 63  1  0
 20 62  1  0
 19 61  1  0
 16 57  1  0
 16 58  1  0
 16 59  1  0
 28 68  1  0
  4 45  1  1
 39 81  1  6
 40 82  1  0
 37 79  1  1
 38 80  1  0
 35 77  1  6
 36 78  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  1
M  END


  Mrv1652306202120333D          

 82 87  0  0  0  0            999 V2000
   -4.5471    1.9326    5.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502    2.7247    5.1756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7738    2.5512    3.8388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045    3.1658    3.6118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1144    2.9720    2.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779    1.5997    1.9071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0563    1.0765    1.0828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1749    1.7942   -0.2633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8803    1.7148   -1.1177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1106    2.6894   -2.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1123    2.3838   -3.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704    0.2454   -1.6073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7163   -0.4135   -2.3986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3811   -1.8454   -2.8048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0748   -1.9829   -3.6402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3392   -1.4176   -5.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362   -3.5079   -3.6310 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7168   -4.1740   -4.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9694   -3.8874   -5.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940   -4.4863   -6.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3872   -5.4601   -7.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967   -6.0013   -8.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2086   -5.7210   -6.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878   -5.0681   -5.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167   -3.6433   -2.5313 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4894   -2.2890   -1.8262 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0998   -1.2728   -2.9090 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2343   -1.1664   -3.7820 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704    0.1519   -2.3836 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9320    0.7312   -1.5522 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6412    2.1412   -1.0534 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3189    2.2608   -0.2756 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1410    3.6671   -0.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267    1.5457    1.0992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5716    4.6844    3.8708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2698    5.2855    3.7812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391    4.9567    5.2623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3349    6.3712    5.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4611    4.2165    5.4755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8803    4.4449    6.8242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3100    2.3210    4.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9419    1.9595    6.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3813    0.8858    5.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255    2.2907    5.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407    2.7111    4.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561    0.9915    2.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939    1.2245    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505   -0.0026    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325    2.8457   -0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0356    1.3999   -0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041    3.7393   -2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4484   -0.3722   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9782    0.1634   -3.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218   -0.4569   -1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173   -2.4463   -1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258   -2.2622   -3.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1689   -1.9441   -5.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313   -1.4983   -5.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011   -0.3554   -5.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313   -4.0742   -3.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6551   -3.1742   -5.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2251   -4.2878   -7.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527   -5.3929   -5.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014   -3.8983   -2.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1596   -4.4354   -1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023   -2.1295   -1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   -2.2763   -0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   -0.4450   -4.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940    0.7921   -3.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499    0.0849   -0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8473    0.7591   -2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317    2.8305   -1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739    2.4862   -0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852    3.7793    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.0372    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    0.4976    0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    5.1685    3.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    6.2156    4.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102    4.6709    6.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019    6.4670    6.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2221    4.6491    4.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8129    4.1712    6.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  6  0  0  0
 34 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 24  2  0  0  0  0
  9  8  1  0  0  0  0
  9 32  1  0  0  0  0
 12 13  1  0  0  0  0
 29 27  1  0  0  0  0
 18 19  1  0  0  0  0
 24 23  1  0  0  0  0
 23 21  1  0  0  0  0
 21 20  1  0  0  0  0
 20 19  2  0  0  0  0
 15 14  1  0  0  0  0
 21 22  2  0  0  0  0
 14 13  1  0  0  0  0
 12 52  1  1  0  0  0
 15 27  1  0  0  0  0
 10 11  2  0  0  0  0
  7  6  1  0  0  0  0
 15 16  1  6  0  0  0
  7  8  1  0  0  0  0
 27 28  1  6  0  0  0
  6 34  1  0  0  0  0
 29 69  1  6  0  0  0
  9 12  1  0  0  0  0
 10 51  1  0  0  0  0
 32 31  1  0  0  0  0
 27 26  1  0  0  0  0
 26 25  1  0  0  0  0
 25 17  1  0  0  0  0
 17 15  1  0  0  0  0
 31 30  1  0  0  0  0
  6  5  1  0  0  0  0
 30 29  1  0  0  0  0
 32 33  1  1  0  0  0
 12 29  1  0  0  0  0
  4 35  1  0  0  0  0
 35 37  1  0  0  0  0
 37 39  1  0  0  0  0
 39  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 39 40  1  0  0  0  0
 37 38  1  0  0  0  0
 35 36  1  0  0  0  0
  2  1  1  0  0  0  0
  4  5  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  6 46  1  1  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 17 60  1  1  0  0  0
 33 74  1  0  0  0  0
 24 63  1  0  0  0  0
 20 62  1  0  0  0  0
 19 61  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 28 68  1  0  0  0  0
  4 45  1  1  0  0  0
 39 81  1  6  0  0  0
 40 82  1  0  0  0  0
 37 79  1  1  0  0  0
 38 80  1  0  0  0  0
 35 77  1  6  0  0  0
 36 78  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0034981

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])=O)[C@@]4([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]([H])(C6=C([H])OC(=O)C([H])=C6[H])C([H])([H])C([H])([H])[C@]5(O[H])[C@]4([H])C([H])([H])C([H])([H])[C@]3(O[H])C2([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O10/c1-16-23(33)24(34)25(35)26(39-16)40-18-5-10-28(15-31)20-6-9-27(2)19(17-3-4-22(32)38-14-17)8-12-30(27,37)21(20)7-11-29(28,36)13-18/h3-4,14-16,18-21,23-26,33-37H,5-13H2,1-2H3/t16-,18+,19-,20+,21-,23-,24+,25-,26+,27-,28+,29+,30+/m1/s1

> <INCHI_KEY>
HNNFRQFXBWSJBX-OKJOXAMLSA-N

> <FORMULA>
C30H42O10

> <MOLECULAR_WEIGHT>
562.656

> <EXACT_MASS>
562.277797552

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
59.936406320701565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,7S,10R,11S,14S,15R)-7,11-dihydroxy-15-methyl-14-(2-oxo-2H-pyran-5-yl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.35381840033333223

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.2180658166752

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.218634150408176

> <JCHEM_PKA_STRONGEST_BASIC>
0.2958848053719353

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
141.6346

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,7S,10R,11S,14S,15R)-7,11-dihydroxy-15-methyl-14-(6-oxopyran-3-yl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 87  0  0  0  0  0  0  0  0999 V2000
   -4.5471    1.9326    5.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502    2.7247    5.1756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7738    2.5512    3.8388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045    3.1658    3.6118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1144    2.9720    2.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779    1.5997    1.9071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0563    1.0765    1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749    1.7942   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803    1.7148   -1.1177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1106    2.6894   -2.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1123    2.3838   -3.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704    0.2454   -1.6073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7163   -0.4135   -2.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811   -1.8454   -2.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -1.9829   -3.6402 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.3349    6.3712    5.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8803    4.4449    6.8242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3100    2.3210    4.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9419    1.9595    6.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3813    0.8858    5.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255    2.2907    5.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407    2.7111    4.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561    0.9915    2.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939    1.2245    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505   -0.0026    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325    2.8457   -0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9782    0.1634   -3.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218   -0.4569   -1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173   -2.4463   -1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258   -2.2622   -3.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1689   -1.9441   -5.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313   -1.4983   -5.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011   -0.3554   -5.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313   -4.0742   -3.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2251   -4.2878   -7.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527   -5.3929   -5.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1596   -4.4354   -1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023   -2.1295   -1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   -2.2763   -0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   -0.4450   -4.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940    0.7921   -3.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499    0.0849   -0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8473    0.7591   -2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317    2.8305   -1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739    2.4862   -0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852    3.7793    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.0372    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    0.4976    0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    5.1685    3.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    6.2156    4.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102    4.6709    6.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019    6.4670    6.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2221    4.6491    4.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8129    4.1712    6.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  6
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  2 44  1  1
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      -4.547   1.933   5.301  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.250   2.725   5.176  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.774   2.551   3.839  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.504   3.166   3.612  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.114   2.972   2.244  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.878   1.600   1.907  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.056   1.077   1.083  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.175   1.794  -0.263  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.880   1.715  -1.118  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.111   2.689  -2.288  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.112   2.384  -3.477  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.570   0.245  -1.607  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.716  -0.414  -2.399  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.381  -1.845  -2.805  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.075  -1.983  -3.640  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.339  -1.418  -5.049  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.336  -3.508  -3.631  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.717  -4.174  -4.944  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.969  -3.887  -5.603  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.294  -4.486  -6.754  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.387  -5.460  -7.387  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.697  -6.001  -8.443  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.209  -5.721  -6.743  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.088  -5.068  -5.537  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.417  -3.643  -2.531  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.489  -2.289  -1.826  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.100  -1.273  -2.909  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.234  -1.166  -3.782  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.770   0.152  -2.384  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.932   0.731  -1.552  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.641   2.141  -1.053  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.319   2.261  -0.276  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.141   3.667  -0.031  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.427   1.546   1.099  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.572   4.684   3.871  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.270   5.285   3.781  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.139   4.957   5.262  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.335   6.371   5.425  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.461   4.216   5.476  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.880   4.445   6.824  0.00  0.00           O+0
HETATM   41  H   UNK     0      -5.310   2.321   4.617  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.942   1.960   6.320  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.381   0.886   5.023  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.526   2.291   5.877  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.741   2.711   4.257  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.756   0.992   2.812  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.994   1.224   1.630  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.950  -0.003   0.927  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.433   2.846  -0.073  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.036   1.400  -0.815  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.304   3.739  -2.002  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.448  -0.372  -0.709  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.978   0.163  -3.289  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.622  -0.457  -1.784  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.317  -2.446  -1.888  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.226  -2.262  -3.369  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.169  -1.944  -5.534  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.531  -1.498  -5.706  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.601  -0.355  -5.015  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.531  -4.074  -3.258  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.655  -3.174  -5.157  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.225  -4.288  -7.268  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.053  -5.393  -5.171  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.401  -3.898  -2.937  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.160  -4.435  -1.819  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.502  -2.130  -1.441  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.799  -2.276  -0.977  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.061  -0.445  -4.413  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.694   0.792  -3.271  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.150   0.085  -0.695  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.847   0.759  -2.155  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.632   2.830  -1.909  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.474   2.486  -0.427  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.285   3.779   0.847  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.212   2.037   1.689  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.719   0.498   0.980  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.192   5.168   3.106  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.400   6.216   4.054  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.410   4.671   6.031  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.802   6.467   6.279  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.222   4.649   4.814  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.813   4.171   6.894  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2   39    3    1   44                                             
CONECT    3    2    4                                                       
CONECT    4   35    3    5   45                                             
CONECT    5    6    4                                                       
CONECT    6    7   34    5   46                                             
CONECT    7    6    8   47   48                                             
CONECT    8    9    7   49   50                                             
CONECT    9   10    8   32   12                                             
CONECT   10    9   11   51                                                  
CONECT   11   10                                                            
CONECT   12   13   52    9   29                                             
CONECT   13   12   14   53   54                                             
CONECT   14   15   13   55   56                                             
CONECT   15   14   27   16   17                                             
CONECT   16   15   57   58   59                                             
CONECT   17   18   25   15   60                                             
CONECT   18   17   24   19                                                  
CONECT   19   18   20   61                                                  
CONECT   20   21   19   62                                                  
CONECT   21   23   20   22                                                  
CONECT   22   21                                                            
CONECT   23   24   21                                                       
CONECT   24   18   23   63                                                  
CONECT   25   26   17   64   65                                             
CONECT   26   27   25   66   67                                             
CONECT   27   29   15   28   26                                             
CONECT   28   27   68                                                       
CONECT   29   27   69   30   12                                             
CONECT   30   31   29   70   71                                             
CONECT   31   32   30   72   73                                             
CONECT   32   34    9   31   33                                             
CONECT   33   32   74                                                       
CONECT   34   32    6   75   76                                             
CONECT   35    4   37   36   77                                             
CONECT   36   35   78                                                       
CONECT   37   35   39   38   79                                             
CONECT   38   37   80                                                       
CONECT   39   37    2   40   81                                             
CONECT   40   39   82                                                       
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    4                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51   10                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   33                                                            
CONECT   75   34                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   37                                                            
CONECT   80   38                                                            
CONECT   81   39                                                            
CONECT   82   40                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  174    0
END

RDKit          3D

82 87  0  0  0  0  0  0  0  0999 V2000
   -4.5471    1.9326    5.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502    2.7247    5.1756 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2 44  1  1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₂O₁₀

Average Mass

562.6560 Da

Monoisotopic Mass

562.27780 Da

IUPAC Name

(1S,2S,5S,7S,10R,11S,14S,15R)-7,11-dihydroxy-15-methyl-14-(2-oxo-2H-pyran-5-yl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde

Traditional Name

(1S,2S,5S,7S,10R,11S,14S,15R)-7,11-dihydroxy-15-methyl-14-(6-oxopyran-3-yl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])=O)[C@@]4([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]([H])(C6=C([H])OC(=O)C([H])=C6[H])C([H])([H])C([H])([H])[C@]5(O[H])[C@]4([H])C([H])([H])C([H])([H])[C@]3(O[H])C2([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C30H42O10/c1-16-23(33)24(34)25(35)26(39-16)40-18-5-10-28(15-31)20-6-9-27(2)19(17-3-4-22(32)38-14-17)8-12-30(27,37)21(20)7-11-29(28,36)13-18/h3-4,14-16,18-21,23-26,33-37H,5-13H2,1-2H3/t16-,18+,19-,20+,21-,23-,24+,25-,26+,27-,28+,29+,30+/m1/s1

InChI Key

HNNFRQFXBWSJBX-OKJOXAMLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Helleborus caucasicus	Plant	KNApSAcK
Kalanchoe gracilis	JEOL database	Wu, P. -L., et al, Org. Lett., 8, 5207 (2006)

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	0.46	ALOGPS
logP	0.35	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.22	ChemAxon
pKa (Strongest Basic)	0.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	141.63 m³·mol⁻¹	ChemAxon
Polarizability	59.94 Å³	ChemAxon
Number of Rings	6	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

Wu, P. -L., et al. (2006). Wu, P. -L., et al, Org. Lett., 8, 5207 (2006). Org. Lett..

Showing NP-Card for kalanchoside A (NP0034981)

MOL for NP0034981 (kalanchoside A)

3D MOL for NP0034981 (kalanchoside A)

3D SDF for NP0034981 (kalanchoside A)

3D-SDF for NP0034981 (kalanchoside A)

PDB for NP0034981 (kalanchoside A)

3D PDB for NP0034981 (kalanchoside A)

SMILES for NP0034981 (kalanchoside A)

INCHI for NP0034981 (kalanchoside A)

Structure for NP0034981 (kalanchoside A)

3D Structure for NP0034981 (kalanchoside A)