NP-MRD: Showing NP-Card for Coumoside A (NP0079461)

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Record Information

Version

2.0

Created at

2022-04-29 00:29:25 UTC

Updated at

2022-04-29 00:29:25 UTC

NP-MRD ID

NP0079461

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Coumoside A

Description

(1S,2R,4S,5R,8R,10S,13R,14R,18S,20S)-2-hydroxy-10-{[(2S,3R,4S,5S)-4-hydroxy-5-{[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]Pentacos-16-en-21-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Coumoside A is found in Cyclamen coum. Based on a literature review very few articles have been published on (1S,2R,4S,5R,8R,10S,13R,14R,18S,20S)-2-hydroxy-10-{[(2S,3R,4S,5S)-4-hydroxy-5-{[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]Pentacos-16-en-21-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292202292D          

 85 95  0  0  1  0            999 V2000
   10.0420    8.1947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.1284    6.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3204    7.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6890    8.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6697    4.6538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3012    3.9157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4777    3.8658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

177187  0  0  0  0  0  0  0  0999 V2000
    0.7353    1.0962    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292202292D          

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    7.2664   -0.5628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0898   -0.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1684   -1.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8978   -1.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743   -1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5066   -1.3345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0077   -0.6371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4988    0.1357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2499    1.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9850    1.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0871   -2.0449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2184   -1.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4969   -1.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3565    0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9289    0.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7524    0.4247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1209    1.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9444    1.2127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3993    0.5245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0308   -0.2136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2073   -0.2635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8388   -1.0016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4857   -0.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2228    0.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3130    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8580    2.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4932    4.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8617    5.4418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4068    6.1300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7754    6.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5989    6.9180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0538    6.2298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6852    5.4917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1402    4.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8773    6.2797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9674    7.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0265    7.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7636    8.8331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4105    8.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 10  9  1  1  0  0  0
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  3 83  1  6  0  0  0
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  1 85  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0079461

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]12CC[C@]3(COC1=O)[C@H](O)C[C@]1(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]14C)[C@@H]3C2

> <INCHI_IDENTIFIER>
InChI=1S/C58H92O27/c1-53(2)30-9-12-56(5)31(8-7-23-24-15-54(3)13-14-58(24,22-77-52(54)74)32(63)16-57(23,56)6)55(30,4)11-10-33(53)82-50-45(85-49-42(72)39(69)36(66)27(18-60)79-49)37(67)29(21-76-50)81-51-46(84-47-40(70)34(64)25(62)20-75-47)43(73)44(28(19-61)80-51)83-48-41(71)38(68)35(65)26(17-59)78-48/h7,24-51,59-73H,8-22H2,1-6H3/t24-,25-,26+,27+,28+,29-,30-,31+,32+,33-,34-,35+,36+,37-,38-,39-,40+,41+,42+,43+,44+,45+,46+,47-,48-,49-,50-,51-,54-,55-,56+,57+,58+/m0/s1

> <INCHI_KEY>
LTQQRIBIRDYIAL-RHXCCDFISA-N

> <FORMULA>
C58H92O27

> <MOLECULAR_WEIGHT>
1221.347

> <EXACT_MASS>
1220.582597702

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
177

> <JCHEM_AVERAGE_POLARIZABILITY>
126.04142461189531

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S,5R,8R,10S,13R,14R,18S,20S)-2-hydroxy-10-{[(2S,3R,4S,5S)-4-hydroxy-5-{[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]pentacos-16-en-21-one

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-2.8457860099999985

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.174411386674564

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.746882713111658

> <JCHEM_PKA_STRONGEST_BASIC>
-3.672687979289031

> <JCHEM_POLAR_SURFACE_AREA>
422.0500000000001

> <JCHEM_REFRACTIVITY>
283.56399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,5R,8R,10S,13R,14R,18S,20S)-2-hydroxy-10-{[(2S,3R,4S,5S)-4-hydroxy-5-{[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]pentacos-16-en-21-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      18.745  15.297   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.208  15.204   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.520  13.826   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.369  12.541   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      18.906  12.634   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      19.594  14.012   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.131  14.105   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      21.819  15.483   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      16.681  11.163   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      17.530   9.879   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.068   9.972   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      19.756  11.350   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      19.917   8.687   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.229   7.309   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      17.692   7.216   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      16.842   8.501   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.305   8.408   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.456   9.693   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      20.078   6.025   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      19.390   4.647   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.239   3.362   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      21.776   3.455   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      19.551   1.984   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.014   1.891   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      17.165   3.176   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      17.853   4.554   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      17.326   0.513   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      15.789   0.420   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.940   1.705   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.403   1.612   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.715   0.234   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.564  -1.051   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.101  -0.957   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.248  -2.490   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.454  -1.693   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.876  -2.428   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.339  -2.521   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.490  -1.237   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.177   0.141   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.328   1.426   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.791   1.333   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.103  -0.045   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.952  -1.330   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.116  -2.676   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.546  -2.491   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.614  -1.189   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.531   0.253   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.067   1.882   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.506   2.525   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.904   1.143   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.476  -0.231   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.327   4.055   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.155   1.555   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.839   2.354   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       2.918  -0.087   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       3.927  -1.425   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       5.763  -3.817   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       9.741  -2.653   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.261  -2.760   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      11.865   1.519   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      20.401   0.700   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      21.938   0.793   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      22.626   2.171   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      24.163   2.264   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      25.012   0.979   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      24.324  -0.399   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      22.787  -0.492   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      22.099  -1.870   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      25.173  -1.683   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      26.549   1.072   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      24.851   3.641   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      24.002   4.926   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      21.454   8.780   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      22.142  10.158   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      21.293  11.443   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      21.981  12.821   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      23.518  12.914   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      24.367  11.629   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      23.679  10.251   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      24.528   8.966   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      25.904  11.722   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      24.206  14.291   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      14.983  13.733   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      16.359  16.488   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      19.433  16.675   0.000  0.00  0.00           O+0
CONECT    1    2    6   85                                                  
CONECT    2    1    3   84                                                  
CONECT    3    2    4   83                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   73                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   10   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   14   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   61                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   20                                                       
CONECT   27   24   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   39   60                                             
CONECT   32   31   33   36                                                  
CONECT   33   32   28   34   35                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   32   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   43   59                                             
CONECT   39   38   31   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   38   44   58                                             
CONECT   44   43   45                                                       
CONECT   45   44   46   57                                                  
CONECT   46   45   47   51   56                                             
CONECT   47   46   42   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   52   53                                             
CONECT   50   49   51                                                       
CONECT   51   50   46                                                       
CONECT   52   49                                                            
CONECT   53   49   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   46                                                       
CONECT   57   45                                                            
CONECT   58   43                                                            
CONECT   59   38                                                            
CONECT   60   31                                                            
CONECT   61   23   62                                                       
CONECT   62   61   63   67                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   71                                                  
CONECT   65   64   66   70                                                  
CONECT   66   65   67   69                                                  
CONECT   67   66   62   68                                                  
CONECT   68   67                                                            
CONECT   69   66                                                            
CONECT   70   65                                                            
CONECT   71   64   72                                                       
CONECT   72   71                                                            
CONECT   73   13   74                                                       
CONECT   74   73   75   79                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78   82                                                  
CONECT   78   77   79   81                                                  
CONECT   79   78   74   80                                                  
CONECT   80   79                                                            
CONECT   81   78                                                            
CONECT   82   77                                                            
CONECT   83    3                                                            
CONECT   84    2                                                            
CONECT   85    1                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  190    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₈H₉₂O₂₇

Average Mass

1221.3470 Da

Monoisotopic Mass

1220.58260 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@]12CC[C@]3(COC1=O)[C@H](O)C[C@]1(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]14C)[C@@H]3C2

InChI Identifier

InChI=1S/C58H92O27/c1-53(2)30-9-12-56(5)31(8-7-23-24-15-54(3)13-14-58(24,22-77-52(54)74)32(63)16-57(23,56)6)55(30,4)11-10-33(53)82-50-45(85-49-42(72)39(69)36(66)27(18-60)79-49)37(67)29(21-76-50)81-51-46(84-47-40(70)34(64)25(62)20-75-47)43(73)44(28(19-61)80-51)83-48-41(71)38(68)35(65)26(17-59)78-48/h7,24-51,59-73H,8-22H2,1-6H3/t24-,25-,26+,27+,28+,29-,30-,31+,32+,33-,34-,35+,36+,37-,38-,39-,40+,41+,42+,43+,44+,45+,46+,47-,48-,49-,50-,51-,54-,55-,56+,57+,58+/m0/s1

InChI Key

LTQQRIBIRDYIAL-RHXCCDFISA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cyclamen coum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Oligosaccharide
O-glycosyl compound
Glycosyl compound
Caprolactone
Oxepane
Oxane
Cyclic alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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	-0.01	ALOGPS
logP	-2.8	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	422.05 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	283.56 m³·mol⁻¹	ChemAxon
Polarizability	126.04 Å³	ChemAxon
Number of Rings	11	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163104955

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Coumoside A (NP0079461)

MOL for NP0079461 (Coumoside A)

3D MOL for NP0079461 (Coumoside A)

3D SDF for NP0079461 (Coumoside A)

3D-SDF for NP0079461 (Coumoside A)

PDB for NP0079461 (Coumoside A)

3D PDB for NP0079461 (Coumoside A)

SMILES for NP0079461 (Coumoside A)

INCHI for NP0079461 (Coumoside A)

Structure for NP0079461 (Coumoside A)

3D Structure for NP0079461 (Coumoside A)