NP-MRD: Showing NP-Card for machilaminoside A (NP0038841)

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Record Information

Version

1.0

Created at

2021-06-20 21:25:38 UTC

Updated at

2021-06-30 00:11:50 UTC

NP-MRD ID

NP0038841

Secondary Accession Numbers

None

Natural Product Identification

Common Name

machilaminoside A

Provided By

JEOL Database JEOL Logo

Description

Machilaminoside A belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. machilaminoside A is found in Machilus yaoshansis. It was first documented in 2007 (Liu, M-T. et al.). Based on a literature review very few articles have been published on Machilaminoside A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123253D          

105110  0  0  0  0            999 V2000
    1.7104   -2.2356   -5.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260   -2.3558   -4.2123 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5102   -3.4874   -3.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8799   -2.7681   -3.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -3.2967   -4.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803   -2.5762   -2.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1078   -3.2669   -1.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2897   -2.4880   -1.2633 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0136   -1.3660   -0.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2149   -0.6972    0.0181 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8059    0.4356    0.9661 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0595   -0.0943    2.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9952   -0.1562   -1.1866 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2237    0.4481   -0.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958   -1.2949   -2.1632 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9253   -0.7493   -3.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0155   -2.0348   -2.5500 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3742   -3.1317   -3.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820   -1.8775   -1.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096   -1.0963   -1.9925 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0712   -1.0523   -3.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491    0.0658   -4.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675    1.3474   -3.6008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1187    1.2833   -2.1119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6430    1.0751   -1.8395 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.5619    2.2026   -2.3610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8182    2.1316   -1.4626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8967    1.5809   -2.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4843    1.1930   -0.2560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2707    1.5848    1.0410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8555    0.7402    2.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9969    2.9542    1.3856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7892    1.4843    0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5230    0.3630    0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0090    0.3277    0.6737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4827   -0.6156   -0.4822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9107   -0.2196   -1.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1485   -2.0824   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9216   -0.5255   -0.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5234    1.6723    0.4720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7832    2.7982    0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2923    3.8860    0.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4429    2.6589    0.5281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163    1.1774   -0.2859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3613    2.4788    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133   -0.0072    0.3796 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2913    0.0518    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593   -0.1997    1.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    0.3128   -1.3065 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1983    1.0399   -1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -1.9799   -6.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8202   -1.4131    0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6794    0.9546    1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4101    0.6153   -1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7302    0.5844   -1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0286   -1.9873   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9429   -1.4887   -3.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3879   -1.3594   -3.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259   -3.4697   -3.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045   -1.8701   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419   -1.7097   -1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154    0.0984   -5.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    2.0831   -3.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696    1.7260   -4.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882    2.3034   -1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0782    3.1790   -2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2471    2.2907   -2.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5481    0.8903    3.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8303   -0.3299    2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4992    3.1409    2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0479   -0.5803    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4892   -0.0083    1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3218   -0.8560   -2.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8213   -0.3122   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1842    0.8075   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5636   -2.3856    0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0702   -2.2679   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5996   -2.7444   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2117   -1.0272   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8973    3.5094    0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2792    2.5913    0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5904   -0.9757    0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6922    1.1662   -2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716    2.0337   -0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    0.5071   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 17  1  0  0  0  0
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  4  5  2  0  0  0  0
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 42 43  2  0  0  0  0
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  6  4  1  0  0  0  0
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  6 19  2  0  0  0  0
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  4  2  1  0  0  0  0
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  2 21  1  0  0  0  0
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M  END

     RDKit          3D

105110  0  0  0  0  0  0  0  0999 V2000
    1.7104   -2.2356   -5.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260   -2.3558   -4.2123 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5102   -3.4874   -3.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8799   -2.7681   -3.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -3.2967   -4.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803   -2.5762   -2.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1078   -3.2669   -1.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2897   -2.4880   -1.2633 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0136   -1.3660   -0.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202123253D          

105110  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0038841

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C([H])[C@]3([H])C(=C([H])C([H])([H])[C@@]4([H])[C@]5(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])([C@@](O[H])(C6=C([H])[C@@]([H])(N([H])C(=O)N6[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C(=O)[C@@]34C([H])([H])[H])C(C2=O)(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H54N2O12/c1-32(2)16-9-10-21-34(5)13-18(41)28(37(8,49)23-12-22(33(3,4)48)38-31(47)39-23)35(34,6)14-24(42)36(21,7)17(16)11-19(29(32)46)50-30-27(45)26(44)25(43)20(15-40)51-30/h9,11-12,17-18,20-22,25-28,30,40-41,43-45,48-49H,10,13-15H2,1-8H3,(H2,38,39,47)/t17-,18-,20-,21+,22-,25-,26+,27-,28+,30-,34+,35-,36+,37+/m1/s1

> <INCHI_KEY>
RHULMIHUOWNXKM-QZWHHHJSSA-N

> <FORMULA>
C37H54N2O12

> <MOLECULAR_WEIGHT>
718.841

> <EXACT_MASS>
718.367675187

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
75.29794793603818

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,10S,11S,13R,14R,15R)-13-hydroxy-14-[(1R)-1-hydroxy-1-[(6R)-6-(2-hydroxypropan-2-yl)-2-oxo-1,2,3,6-tetrahydropyrimidin-4-yl]ethyl]-1,6,6,11,15-pentamethyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,7-diene-5,17-dione

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
-1.1067824403333355

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.661898432664515

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.065900035780226

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9576593347740996

> <JCHEM_POLAR_SURFACE_AREA>
235.33999999999997

> <JCHEM_REFRACTIVITY>
184.87090000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,10S,11S,13R,14R,15R)-13-hydroxy-14-[(1R)-1-hydroxy-1-[(6R)-6-(2-hydroxypropan-2-yl)-2-oxo-3,6-dihydro-1H-pyrimidin-4-yl]ethyl]-1,6,6,11,15-pentamethyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,7-diene-5,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

105110  0  0  0  0  0  0  0  0999 V2000
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 45 47  1  0
 47 48  1  0
 45 25  1  0
 44 42  1  0
 34 35  2  0
 35 36  1  0
 36 41  1  0
 41 42  1  0
 25 27  1  0
 27 28  1  0
 28 30  1  0
 30 45  1  0
 48 49  2  0
 34 31  1  0
  4  5  2  0
 13 14  1  0
  2  1  1  6
 42 43  2  0
 50 51  1  1
  6  4  1  0
 45 46  1  1
 30 31  1  0
 15 16  1  0
 31 33  1  1
  6  7  1  0
 17 18  1  0
  2  3  1  0
 25 26  1  6
 20 70  1  6
  6 19  2  0
 28 29  1  0
  4  2  1  0
 31 32  1  0
  2 21  1  0
 36 37  1  0
 20 19  1  0
 24 74  1  1
 20 21  1  0
 37 38  1  0
 11 12  1  0
 37 39  1  0
 44 34  1  0
 37 40  1  6
 10 11  1  0
  8  7  1  0
  8 58  1  1
 13 63  1  6
 14 64  1  0
 15 65  1  1
 16 66  1  0
 17 67  1  6
 18 68  1  0
 11 60  1  0
 11 61  1  0
 10 59  1  1
 12 62  1  0
 44 97  1  0
 35 87  1  0
 36 88  1  1
 41 96  1  0
 19 69  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
 47101  1  0
 47102  1  0
 27 78  1  0
 27 79  1  0
 28 80  1  1
 30 82  1  6
  1 52  1  0
  1 53  1  0
  1 54  1  0
 51103  1  0
 51104  1  0
 51105  1  0
 46 98  1  0
 46 99  1  0
 46100  1  0
 33 86  1  0
  3 55  1  0
  3 56  1  0
  3 57  1  0
 26 75  1  0
 26 76  1  0
 26 77  1  0
 29 81  1  0
 32 83  1  0
 32 84  1  0
 32 85  1  0
 38 89  1  0
 38 90  1  0
 38 91  1  0
 39 92  1  0
 39 93  1  0
 39 94  1  0
 40 95  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       1.710  -2.236  -5.742  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.526  -2.356  -4.212  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.510  -3.487  -3.961  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.880  -2.768  -3.605  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.784  -3.297  -4.258  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.080  -2.576  -2.135  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.108  -3.267  -1.529  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.290  -2.488  -1.263  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.014  -1.366  -0.413  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.215  -0.697   0.018  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.806   0.436   0.966  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.059  -0.094   2.063  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.995  -0.156  -1.187  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.224   0.448  -0.781  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.296  -1.295  -2.163  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.925  -0.749  -3.335  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.016  -2.035  -2.550  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.374  -3.132  -3.401  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.182  -1.878  -1.430  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.010  -1.096  -1.992  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.071  -1.052  -3.522  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.749   0.066  -4.200  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.268   1.347  -3.601  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.119   1.283  -2.112  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.643   1.075  -1.839  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.161  -0.234  -2.513  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.562   2.203  -2.361  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.818   2.132  -1.463  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.897   1.581  -2.211  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.484   1.193  -0.256  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.271   1.585   1.041  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.856   0.740   2.256  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.997   2.954   1.386  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.789   1.484   0.815  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.523   0.363   0.906  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.009   0.328   0.674  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.483  -0.616  -0.482  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.911  -0.220  -1.849  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.149  -2.082  -0.184  0.00  0.00           C+0
HETATM   40  O   UNK     0      -9.922  -0.526  -0.557  0.00  0.00           O+0
HETATM   41  N   UNK     0      -8.523   1.672   0.472  0.00  0.00           N+0
HETATM   42  C   UNK     0      -7.783   2.798   0.349  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.292   3.886   0.101  0.00  0.00           O+0
HETATM   44  N   UNK     0      -6.443   2.659   0.528  0.00  0.00           N+0
HETATM   45  C   UNK     0      -1.916   1.177  -0.286  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.361   2.479   0.377  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.213  -0.007   0.380  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.291   0.052   0.128  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.059  -0.200   1.062  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.827   0.313  -1.307  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.198   1.040  -1.172  0.00  0.00           C+0
HETATM   52  H   UNK     0       0.770  -1.980  -6.244  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.461  -1.478  -5.998  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.056  -3.181  -6.177  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.482  -3.219  -4.343  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.823  -4.413  -4.460  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.404  -3.732  -2.899  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.943  -3.178  -0.714  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.820  -1.413   0.590  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.167   1.166   0.459  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.679   0.955   1.371  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.306  -0.576   1.668  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.410   0.615  -1.703  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.730   0.584  -1.608  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.029  -1.987  -1.730  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.943  -1.489  -3.977  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.388  -1.359  -3.144  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.526  -3.470  -3.773  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.305  -1.870  -0.347  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.142  -1.710  -1.728  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.815   0.098  -5.285  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.073   2.083  -3.729  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.570   1.726  -4.197  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.088   2.303  -1.761  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.744  -1.141  -2.083  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.246  -0.354  -2.449  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.942  -0.241  -3.586  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.806   2.092  -3.424  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.078   3.179  -2.242  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.100   3.141  -1.147  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.247   2.291  -2.778  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.827   0.176  -0.492  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.878   1.043   2.642  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.548   0.890   3.095  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.830  -0.330   2.027  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.499   3.141   2.201  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.048  -0.580   1.153  0.00  0.00           H+0
HETATM   88  H   UNK     0      -8.489  -0.008   1.602  0.00  0.00           H+0
HETATM   89  H   UNK     0      -8.322  -0.856  -2.641  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.821  -0.312  -1.875  0.00  0.00           H+0
HETATM   91  H   UNK     0      -8.184   0.808  -2.113  0.00  0.00           H+0
HETATM   92  H   UNK     0      -8.564  -2.386   0.784  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.070  -2.268  -0.175  0.00  0.00           H+0
HETATM   94  H   UNK     0      -8.600  -2.744  -0.932  0.00  0.00           H+0
HETATM   95  H   UNK     0     -10.212  -1.027  -1.339  0.00  0.00           H+0
HETATM   96  H   UNK     0      -9.521   1.775   0.337  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.897   3.509   0.441  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.542   2.475   1.457  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.279   2.591   0.271  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.814   3.388  -0.028  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.355   0.016   1.464  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.590  -0.976   0.041  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.692   1.166  -2.141  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.072   2.034  -0.727  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.894   0.507  -0.517  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3    4   21                                             
CONECT    3    2   55   56   57                                             
CONECT    4    5    6    2                                                  
CONECT    5    4                                                            
CONECT    6    4    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8   17    9    7   58                                             
CONECT    9   10    8                                                       
CONECT   10   13    9   11   59                                             
CONECT   11   12   10   60   61                                             
CONECT   12   11   62                                                       
CONECT   13   15   10   14   63                                             
CONECT   14   13   64                                                       
CONECT   15   17   13   16   65                                             
CONECT   16   15   66                                                       
CONECT   17    8   15   18   67                                             
CONECT   18   17   68                                                       
CONECT   19    6   20   69                                                  
CONECT   20   50   70   19   21                                             
CONECT   21   22    2   20                                                  
CONECT   22   21   23   71                                                  
CONECT   23   22   24   72   73                                             
CONECT   24   23   50   25   74                                             
CONECT   25   24   45   27   26                                             
CONECT   26   25   75   76   77                                             
CONECT   27   25   28   78   79                                             
CONECT   28   27   30   29   80                                             
CONECT   29   28   81                                                       
CONECT   30   28   45   31   82                                             
CONECT   31   34   30   33   32                                             
CONECT   32   31   83   84   85                                             
CONECT   33   31   86                                                       
CONECT   34   35   31   44                                                  
CONECT   35   34   36   87                                                  
CONECT   36   35   41   37   88                                             
CONECT   37   36   38   39   40                                             
CONECT   38   37   89   90   91                                             
CONECT   39   37   92   93   94                                             
CONECT   40   37   95                                                       
CONECT   41   36   42   96                                                  
CONECT   42   44   41   43                                                  
CONECT   43   42                                                            
CONECT   44   42   34   97                                                  
CONECT   45   47   25   30   46                                             
CONECT   46   45   98   99  100                                             
CONECT   47   45   48  101  102                                             
CONECT   48   50   47   49                                                  
CONECT   49   48                                                            
CONECT   50   20   24   48   51                                             
CONECT   51   50  103  104  105                                             
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    3                                                            
CONECT   56    3                                                            
CONECT   57    3                                                            
CONECT   58    8                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   14                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   22                                                            
CONECT   72   23                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   26                                                            
CONECT   76   26                                                            
CONECT   77   26                                                            
CONECT   78   27                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   32                                                            
CONECT   84   32                                                            
CONECT   85   32                                                            
CONECT   86   33                                                            
CONECT   87   35                                                            
CONECT   88   36                                                            
CONECT   89   38                                                            
CONECT   90   38                                                            
CONECT   91   38                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   39                                                            
CONECT   95   40                                                            
CONECT   96   41                                                            
CONECT   97   44                                                            
CONECT   98   46                                                            
CONECT   99   46                                                            
CONECT  100   46                                                            
CONECT  101   47                                                            
CONECT  102   47                                                            
CONECT  103   51                                                            
CONECT  104   51                                                            
CONECT  105   51                                                            
MASTER        0    0    0    0    0    0    0    0  105    0  220    0
END

RDKit          3D

105110  0  0  0  0  0  0  0  0999 V2000
    1.7104   -2.2356   -5.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260   -2.3558   -4.2123 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5102   -3.4874   -3.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8799   -2.7681   -3.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -3.2967   -4.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803   -2.5762   -2.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1078   -3.2669   -1.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2897   -2.4880   -1.2633 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0136   -1.3660   -0.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2149   -0.6972    0.0181 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8059    0.4356    0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0595   -0.0943    2.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9952   -0.1562   -1.1866 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2237    0.4481   -0.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958   -1.2949   -2.1632 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9253   -0.7493   -3.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0155   -2.0348   -2.5500 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3742   -3.1317   -3.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820   -1.8775   -1.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096   -1.0963   -1.9925 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0712   -1.0523   -3.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491    0.0658   -4.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675    1.3474   -3.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1187    1.2833   -2.1119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6430    1.0751   -1.8395 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1611   -0.2343   -2.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619    2.2026   -2.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182    2.1316   -1.4626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8967    1.5809   -2.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4843    1.1930   -0.2560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2707    1.5848    1.0410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8555    0.7402    2.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9969    2.9542    1.3856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7892    1.4843    0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5230    0.3630    0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0090    0.3277    0.6737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4827   -0.6156   -0.4822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9107   -0.2196   -1.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1485   -2.0824   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9216   -0.5255   -0.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5234    1.6723    0.4720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7832    2.7982    0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2923    3.8860    0.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4429    2.6589    0.5281 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3613    2.4788    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133   -0.0072    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2913    0.0518    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593   -0.1997    1.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    0.3128   -1.3065 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1983    1.0399   -1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0558   -3.1814   -6.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9431   -3.1780   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8273    0.1755   -0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777    1.0431    2.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8303   -0.3299    2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4992    3.1409    2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0479   -0.5803    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4892   -0.0083    1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8213   -0.3122   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1842    0.8075   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0702   -2.2679   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₄N₂O₁₂

Average Mass

718.8410 Da

Monoisotopic Mass

718.36768 Da

IUPAC Name

(1R,2R,10S,11S,13R,14R,15R)-13-hydroxy-14-[(1R)-1-hydroxy-1-[(6R)-6-(2-hydroxypropan-2-yl)-2-oxo-1,2,3,6-tetrahydropyrimidin-4-yl]ethyl]-1,6,6,11,15-pentamethyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,7-diene-5,17-dione

Traditional Name

(1R,2R,10S,11S,13R,14R,15R)-13-hydroxy-14-[(1R)-1-hydroxy-1-[(6R)-6-(2-hydroxypropan-2-yl)-2-oxo-3,6-dihydro-1H-pyrimidin-4-yl]ethyl]-1,6,6,11,15-pentamethyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,7-diene-5,17-dione

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C([H])[C@]3([H])C(=C([H])C([H])([H])[C@@]4([H])[C@]5(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])([C@@](O[H])(C6=C([H])[C@@]([H])(N([H])C(=O)N6[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C(=O)[C@@]34C([H])([H])[H])C(C2=O)(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C37H54N2O12/c1-32(2)16-9-10-21-34(5)13-18(41)28(37(8,49)23-12-22(33(3,4)48)38-31(47)39-23)35(34,6)14-24(42)36(21,7)17(16)11-19(29(32)46)50-30-27(45)26(44)25(43)20(15-40)51-30/h9,11-12,17-18,20-22,25-28,30,40-41,43-45,48-49H,10,13-15H2,1-8H3,(H2,38,39,47)/t17-,18-,20-,21+,22-,25-,26+,27-,28+,30-,34+,35-,36+,37+/m1/s1

InChI Key

RHULMIHUOWNXKM-QZWHHHJSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6 + D₂O, 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
Machilus yaoshansis	JEOL database	Liu, M-T. et al., Org. Lett. 9, 129 (2007)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Cucurbitacin skeleton
Triterpenoid
20-hydroxysteroid
3-oxo-delta-1-steroid
3-oxosteroid
Hydroxysteroid
11-oxosteroid
Oxosteroid
16-alpha-hydroxysteroid
16-hydroxysteroid
14-alpha-methylsteroid
Delta-1-steroid
Glycosyl compound
O-glycosyl compound
Cyclohexenone
Pyrimidone
Hydropyrimidine
1,2,3,4-tetrahydropyrimidine
Pyrimidine
Monosaccharide
Oxane
Cyclic alcohol
Tertiary alcohol
Cyclic ketone
Urea
Carbonic acid derivative
Secondary alcohol
Ketone
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxide
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organopnictogen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.23	ALOGPS
logP	-1.1	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.07	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	235.34 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	184.87 m³·mol⁻¹	ChemAxon
Polarizability	75.3 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17258928

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16101046

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu, M-T. et al. (2007). Liu, M-T. et al., Org. Lett. 9, 129 (2007). Org. Lett..

Showing NP-Card for machilaminoside A (NP0038841)

MOL for NP0038841 (machilaminoside A)

3D MOL for NP0038841 (machilaminoside A)

3D SDF for NP0038841 (machilaminoside A)

3D-SDF for NP0038841 (machilaminoside A)

PDB for NP0038841 (machilaminoside A)

3D PDB for NP0038841 (machilaminoside A)

SMILES for NP0038841 (machilaminoside A)

INCHI for NP0038841 (machilaminoside A)

Structure for NP0038841 (machilaminoside A)

3D Structure for NP0038841 (machilaminoside A)