NP-MRD: Showing NP-Card for (-)-Telosmoside A3 (NP0073222)

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Record Information

Version

1.0

Created at

2022-04-28 18:30:00 UTC

Updated at

2022-04-28 18:30:01 UTC

NP-MRD ID

NP0073222

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Telosmoside A3

Description

(1S)-1-[(1S,2S,5S,7S,10R,11S,14S,15S,16R)-16-(acetyloxy)-5-{[(2S,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4R,5R,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-11,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]ethyl (2S)-2-methylbutanoate belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. (-)-Telosmoside A3 is found in Telosma procumbens . Based on a literature review very few articles have been published on (1S)-1-[(1S,2S,5S,7S,10R,11S,14S,15S,16R)-16-(acetyloxy)-5-{[(2S,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4R,5R,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-11,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]ethyl (2S)-2-methylbutanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220302D          

 88 96  0  0  1  0            999 V2000
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

190198  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282220302D          

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    0.9990    2.7345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    3.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    4.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    3.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702    4.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0962    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183    2.3959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7749    1.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4672    3.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9035    3.3197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3717    2.6890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5596    2.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6520    1.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7157    3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4641    1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0884    1.4774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8081    2.2533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3399    2.8841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4323    1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8369    0.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6490   -0.0744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9293   -0.8503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7414   -0.9956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2732   -0.3649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9929    0.4111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1808    0.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5247    1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2444    1.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0853   -0.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3656   -1.2860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8338   -1.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1141   -2.6926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9262   -2.8378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4581   -2.2071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1778   -1.4312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7096   -0.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2702   -2.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2065   -3.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5823   -3.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8626   -4.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0217   -1.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3975   -1.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2126    0.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1551    4.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9672    4.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278    2.2035    0.0000 C   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
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M  END
> <DATABASE_ID>
NP0073222

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)C(=O)O[C@@H](C)[C@]1(O)CC[C@]2(O)[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]12C)O[C@@H]1C[C@H](OC)[C@H](O[C@H]2C[C@H](OC)[C@H](O[C@@H]3O[C@H](C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](OC)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C61H102O27/c1-13-26(2)54(71)80-30(6)60(72)18-19-61(73)34-15-14-32-20-33(16-17-58(32,8)35(34)21-40(59(60,61)9)81-31(7)64)82-41-22-36(74-10)49(27(3)77-41)85-42-23-37(75-11)50(28(4)78-42)86-57-48(70)53(76-12)51(29(5)79-57)87-56-47(69)45(67)52(39(25-63)84-56)88-55-46(68)44(66)43(65)38(24-62)83-55/h26-30,32-53,55-57,62-63,65-70,72-73H,13-25H2,1-12H3/t26-,27+,28+,29+,30-,32-,33-,34+,35-,36-,37-,38+,39+,40+,41+,42-,43+,44-,45+,46+,47+,48+,49+,50+,51+,52+,53+,55-,56-,57-,58-,59+,60+,61-/m0/s1

> <INCHI_KEY>
XJGCRJAXHOCFSW-KDDDPLSHSA-N

> <FORMULA>
C61H102O27

> <MOLECULAR_WEIGHT>
1267.46

> <EXACT_MASS>
1266.660848024

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
190

> <JCHEM_AVERAGE_POLARIZABILITY>
134.72905748578262

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-1-[(1S,2S,5S,7S,10R,11S,14S,15S,16R)-16-(acetyloxy)-5-{[(2S,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4R,5R,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-11,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethyl (2S)-2-methylbutanoate

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.1293903750000032

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.231526624864275

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.785841151452946

> <JCHEM_PKA_STRONGEST_BASIC>
-3.233537056844188

> <JCHEM_POLAR_SURFACE_AREA>
374.89000000000004

> <JCHEM_REFRACTIVITY>
298.9714999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-[(1S,2S,5S,7S,10R,11S,14S,15S,16R)-16-(acetyloxy)-5-{[(2S,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4R,5R,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-11,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethyl (2S)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       7.929   4.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.342   6.553   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.334   7.730   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.850   7.459   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.811   9.179   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.087   4.472   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.313   3.540   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.733   4.135   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.928   5.663   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.959   3.203   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.379   3.798   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.605   2.866   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.764   1.675   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.282   6.000   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.894   5.400   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.764   0.984   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.961   3.478   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.477   3.207   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      13.469   4.384   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.946   5.833   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.430   6.104   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.437   4.926   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.907   7.552   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      11.900   8.729   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      13.939   7.010   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      15.455   6.739   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.447   7.916   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.963   7.645   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      18.487   6.197   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.494   5.019   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      15.978   5.291   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      18.017   3.571   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      20.003   5.926   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      20.526   4.477   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      19.533   3.300   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      20.056   1.852   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      21.572   1.581   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      22.565   2.758   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      22.042   4.206   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      23.034   5.384   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      24.081   2.487   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      25.074   3.664   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      22.095   0.132   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      23.611  -0.139   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      24.135  -1.587   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      25.651  -1.858   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      26.643  -0.681   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      26.120   0.767   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      24.604   1.038   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      27.113   1.945   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      26.590   3.393   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      28.159  -0.952   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      28.683  -2.401   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      27.690  -3.578   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      28.213  -5.026   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      29.729  -5.297   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      30.722  -4.120   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      30.198  -2.672   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      31.191  -1.494   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      32.238  -4.391   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      30.252  -6.746   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      27.220  -6.204   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      27.744  -7.652   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      26.174  -3.307   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      23.142  -2.765   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      19.064   0.674   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      18.956   8.822   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      20.472   8.551   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      14.985   4.113   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   35                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   34                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   21   33                                             
CONECT   12   11   13   19   32                                             
CONECT   13   12   14   15                                                  
CONECT   14   13    7                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   12   20   22   31                                             
CONECT   20   19   21                                                       
CONECT   21   20   11                                                       
CONECT   22   19   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26                                                            
CONECT   30   22                                                            
CONECT   31   19                                                            
CONECT   32   12                                                            
CONECT   33   11                                                            
CONECT   34    5                                                            
CONECT   35    2   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   88                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   36                                                       
CONECT   42   40   43                                                       
CONECT   43   42                                                            
CONECT   44   39   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   86                                                  
CONECT   48   47   49   52                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49   45                                                       
CONECT   51   49                                                            
CONECT   52   48   53                                                       
CONECT   53   52   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   85                                                  
CONECT   56   55   57   62                                                  
CONECT   57   56   58   60                                                  
CONECT   58   57   53   59                                                  
CONECT   59   58                                                            
CONECT   60   57   61                                                       
CONECT   61   60                                                            
CONECT   62   56   63                                                       
CONECT   63   62   64   68                                                  
CONECT   64   63   65   84                                                  
CONECT   65   64   66   83                                                  
CONECT   66   65   67   71                                                  
CONECT   67   66   68   69                                                  
CONECT   68   67   63                                                       
CONECT   69   67   70                                                       
CONECT   70   69                                                            
CONECT   71   66   72                                                       
CONECT   72   71   73   77                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75   81                                                  
CONECT   75   74   76   80                                                  
CONECT   76   75   77   79                                                  
CONECT   77   76   72   78                                                  
CONECT   78   77                                                            
CONECT   79   76                                                            
CONECT   80   75                                                            
CONECT   81   74   82                                                       
CONECT   82   81                                                            
CONECT   83   65                                                            
CONECT   84   64                                                            
CONECT   85   55                                                            
CONECT   86   47   87                                                       
CONECT   87   86                                                            
CONECT   88   38                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  192    0
END

View in JSmol

Synonyms

Value

Source

(1S)-1-[(1S,2S,5S,7S,10R,11S,14S,15S,16R)-16-(Acetyloxy)-5-{[(2S,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4R,5R,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-11,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl]ethyl (2S)-2-methylbutanoic acid

Generator

Chemical Formula

C₆₁H₁₀₂O₂₇

Average Mass

1267.4600 Da

Monoisotopic Mass

1266.66085 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)C(=O)O[C@@H](C)[C@]1(O)CC[C@]2(O)[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]12C)O[C@@H]1C[C@H](OC)[C@H](O[C@H]2C[C@H](OC)[C@H](O[C@@H]3O[C@H](C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](OC)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1

InChI Identifier

InChI=1S/C61H102O27/c1-13-26(2)54(71)80-30(6)60(72)18-19-61(73)34-15-14-32-20-33(16-17-58(32,8)35(34)21-40(59(60,61)9)81-31(7)64)82-41-22-36(74-10)49(27(3)77-41)85-42-23-37(75-11)50(28(4)78-42)86-57-48(70)53(76-12)51(29(5)79-57)87-56-47(69)45(67)52(39(25-63)84-56)88-55-46(68)44(66)43(65)38(24-62)83-55/h26-30,32-53,55-57,62-63,65-70,72-73H,13-25H2,1-12H3/t26-,27+,28+,29+,30-,32-,33-,34+,35-,36-,37-,38+,39+,40+,41+,42-,43+,44-,45+,46+,47+,48+,49+,50+,51+,52+,53+,55-,56-,57-,58-,59+,60+,61-/m0/s1

InChI Key

XJGCRJAXHOCFSW-KDDDPLSHSA-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
Telosma procumbens	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Oligosaccharide
Pregnane-skeleton
Steroid ester
17-hydroxysteroid
Hydroxysteroid
14-hydroxysteroid
O-glycosyl compound
Glycosyl compound
Oxane
Dicarboxylic acid or derivatives
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
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	1.45	ALOGPS
logP	1.13	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.79	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	374.89 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	298.97 m³·mol⁻¹	ChemAxon
Polarizability	134.73 Å³	ChemAxon
Number of Rings	9	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

162981446

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Telosmoside A3 (NP0073222)

MOL for NP0073222 ((-)-Telosmoside A3)

3D MOL for NP0073222 ((-)-Telosmoside A3)

3D SDF for NP0073222 ((-)-Telosmoside A3)

3D-SDF for NP0073222 ((-)-Telosmoside A3)

PDB for NP0073222 ((-)-Telosmoside A3)

3D PDB for NP0073222 ((-)-Telosmoside A3)

SMILES for NP0073222 ((-)-Telosmoside A3)

INCHI for NP0073222 ((-)-Telosmoside A3)

Structure for NP0073222 ((-)-Telosmoside A3)

3D Structure for NP0073222 ((-)-Telosmoside A3)