NP-MRD: Showing NP-Card for (-)-Sublanceoside K2 (NP0072398)

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Record Information

Version

2.0

Created at

2022-04-28 17:44:56 UTC

Updated at

2022-04-28 17:44:56 UTC

NP-MRD ID

NP0072398

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Sublanceoside K2

Description

(4S,5R,7R,8R,13R,16S,19R,22R)-7-hydroxy-8-{[(2S,4S,5R,6R)-5-{[(2S,4R,5R,6S)-5-{[(2S,4S,5R,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-{[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]Docosa-1(21),10-dien-14-one belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. (-)-Sublanceoside K2 is found in Cynanchum sublanceolatum and Vincetoxicum sublanceolatum. Based on a literature review very few articles have been published on (4S,5R,7R,8R,13R,16S,19R,22R)-7-hydroxy-8-{[(2S,4S,5R,6R)-5-{[(2S,4R,5R,6S)-5-{[(2S,4S,5R,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-{[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]Docosa-1(21),10-dien-14-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219442D          

 76 85  0  0  1  0            999 V2000
    2.5494    1.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4455    1.9156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934    1.0923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1604    0.7884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1084   -0.0350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5977   -0.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995   -0.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912   -1.7133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386   -0.5268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4691    0.2291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2364    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890    0.3208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.5220    6.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6724    7.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3334    8.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7362   10.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5560   11.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956    9.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7996    0.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -0.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326    0.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  1 13  1  0  0  0  0
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M  END

     RDKit          3D

162171  0  0  0  0  0  0  0  0999 V2000
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    3.4204   -0.8609   -2.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7752    1.0671   -0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5760    1.8611   -1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6885    1.4334    1.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3993   -0.6705   -1.0254 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8944   -0.8378   -1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7763   -1.8369   -1.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282219442D          

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   11.0326    6.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5220    6.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6724    7.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3334    8.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7362   10.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5560   11.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956    9.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4522    4.7645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9629    5.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4310    3.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996    0.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -0.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326    0.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735    1.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
  1 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  1  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
 20 22  1  1  0  0  0
 19 23  1  6  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 27 32  1  1  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  6  0  0  0
 36 40  1  6  0  0  0
 41 40  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 41 46  1  0  0  0  0
 45 47  1  1  0  0  0
 44 48  1  6  0  0  0
 49 48  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 49 54  1  0  0  0  0
 53 55  1  1  0  0  0
 52 56  1  6  0  0  0
 57 56  1  6  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 57 62  1  0  0  0  0
 61 63  1  6  0  0  0
 63 64  1  0  0  0  0
 60 65  1  6  0  0  0
 59 66  1  1  0  0  0
 51 67  1  1  0  0  0
 67 68  1  0  0  0  0
 43 69  1  6  0  0  0
 35 70  1  1  0  0  0
 70 71  1  0  0  0  0
 26 72  1  6  0  0  0
 14 73  1  6  0  0  0
  7 74  1  6  0  0  0
 74 75  1  0  0  0  0
  5 75  1  0  0  0  0
  5 76  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0072398

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@H](C[C@H]2OC)O[C@@H]2[C@@H](O)C[C@H](O[C@@H]3[C@H](C)O[C@H](C[C@H]3OC)O[C@@H]3[C@@H](C)O[C@H](C[C@@H]3OC)O[C@@H]3CC4=CC[C@@H]5[C@H](CCC6=CO[C@@]7(C)OC[C@@H](OC5=O)[C@@H]67)[C@@]4(C)C[C@H]3O)O[C@@H]2C)O[C@@H](C)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C55H86O21/c1-25-48(58)37(60-8)18-44(66-25)75-52-29(5)69-45(20-39(52)62-10)73-49-26(2)67-42(17-34(49)56)74-50-28(4)70-46(21-40(50)63-11)76-51-27(3)68-43(19-38(51)61-9)71-36-16-31-13-14-32-33(54(31,6)22-35(36)57)15-12-30-23-64-55(7)47(30)41(24-65-55)72-53(32)59/h13,23,25-29,32-52,56-58H,12,14-22,24H2,1-11H3/t25-,26+,27+,28-,29+,32+,33-,34-,35+,36+,37+,38-,39+,40+,41+,42-,43-,44-,45-,46-,47+,48-,49-,50+,51+,52+,54-,55-/m0/s1

> <INCHI_KEY>
HHJIWAUPVPPOGJ-KZLHVGDOSA-N

> <FORMULA>
C55H86O21

> <MOLECULAR_WEIGHT>
1083.272

> <EXACT_MASS>
1082.566159789

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
162

> <JCHEM_AVERAGE_POLARIZABILITY>
116.9726782419261

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,5R,7R,8R,13R,16S,19R,22R)-7-hydroxy-8-{[(2S,4S,5R,6R)-5-{[(2S,4R,5R,6S)-5-{[(2S,4S,5R,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-{[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0^{4,13}.0^{5,10}.0^{19,22}]docosa-1(21),10-dien-14-one

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
4.542201141333333

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.82207403859514

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.101155870135067

> <JCHEM_PKA_STRONGEST_BASIC>
-3.168243788812873

> <JCHEM_POLAR_SURFACE_AREA>
234.66999999999993

> <JCHEM_REFRACTIVITY>
263.2799

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5R,7R,8R,13R,16S,19R,22R)-7-hydroxy-8-{[(2S,4S,5R,6R)-5-{[(2S,4R,5R,6S)-5-{[(2S,4S,5R,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-{[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0^{4,13}.0^{5,10}.0^{19,22}]docosa-1(21),10-dien-14-one

> <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       4.759   2.758   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.228   2.586   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.323   3.958   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.832   3.576   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.734   2.039   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.166   1.472   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.069  -0.065   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.982  -1.305   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.479  -1.668   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.650  -3.198   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.859  -0.983   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.476   0.428   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.041   1.905   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.006   0.599   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.920  -0.641   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.303  -2.052   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.772  -2.223   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.450  -0.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.067   0.941   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.154   2.181   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.623   2.010   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.771   3.592   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.598   1.112   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.214   2.523   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.301   3.763   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.918   5.174   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.448   5.345   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.362   4.106   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.745   2.695   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      16.892   4.277   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      17.806   3.037   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      15.065   6.756   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.152   7.996   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.621   7.825   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.708   9.065   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.325  10.476   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.855  10.647   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      14.769   9.407   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      14.472  12.058   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      11.411  11.716   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      12.028  13.127   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      11.115  14.367   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      11.732  15.778   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.262  15.949   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.176  14.709   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.559  13.298   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      15.706  14.880   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      13.879  17.360   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      15.410  17.531   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.027  18.942   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      17.557  19.113   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      18.471  17.873   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      17.854  16.462   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      16.323  16.291   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      18.767  15.223   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      20.001  18.045   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      20.915  16.805   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      22.445  16.976   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      23.359  15.736   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      22.742  14.325   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      21.211  14.154   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      20.298  15.394   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      20.594  12.743   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      21.508  11.503   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      23.655  13.085   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      24.889  15.907   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      18.174  20.524   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      19.705  20.695   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      10.818  17.017   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      10.178   8.894   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       9.264  10.133   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      12.004   6.414   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       7.093   1.839   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       0.577  -0.448   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      -0.248   0.853   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      -0.697   2.606   0.000  0.00  0.00           C+0
CONECT    1    2   13                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   75   76                                             
CONECT    6    5    2    7                                                  
CONECT    7    6    8   74                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   17                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    1                                                       
CONECT   14   12   15   21   73                                             
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   11                                                       
CONECT   18   15   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   14                                                       
CONECT   22   20                                                            
CONECT   23   19   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   72                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   27   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   70                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   33                                                       
CONECT   39   37                                                            
CONECT   40   36   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   69                                                  
CONECT   44   43   45   48                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45   41                                                       
CONECT   47   45                                                            
CONECT   48   44   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   67                                                  
CONECT   52   51   53   56                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53   49                                                       
CONECT   55   53                                                            
CONECT   56   52   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   66                                                  
CONECT   60   59   61   65                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61   57                                                       
CONECT   63   61   64                                                       
CONECT   64   63                                                            
CONECT   65   60                                                            
CONECT   66   59                                                            
CONECT   67   51   68                                                       
CONECT   68   67                                                            
CONECT   69   43                                                            
CONECT   70   35   71                                                       
CONECT   71   70                                                            
CONECT   72   26                                                            
CONECT   73   14                                                            
CONECT   74    7   75                                                       
CONECT   75   74    5                                                       
CONECT   76    5                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  170    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₅H₈₆O₂₁

Average Mass

1083.2720 Da

Monoisotopic Mass

1082.56616 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@H](C[C@H]2OC)O[C@@H]2[C@@H](O)C[C@H](O[C@@H]3[C@H](C)O[C@H](C[C@H]3OC)O[C@@H]3[C@@H](C)O[C@H](C[C@@H]3OC)O[C@@H]3CC4=CC[C@@H]5[C@H](CCC6=CO[C@@]7(C)OC[C@@H](OC5=O)[C@@H]67)[C@@]4(C)C[C@H]3O)O[C@@H]2C)O[C@@H](C)[C@@H]1O

InChI Identifier

InChI=1S/C55H86O21/c1-25-48(58)37(60-8)18-44(66-25)75-52-29(5)69-45(20-39(52)62-10)73-49-26(2)67-42(17-34(49)56)74-50-28(4)70-46(21-40(50)63-11)76-51-27(3)68-43(19-38(51)61-9)71-36-16-31-13-14-32-33(54(31,6)22-35(36)57)15-12-30-23-64-55(7)47(30)41(24-65-55)72-53(32)59/h13,23,25-29,32-52,56-58H,12,14-22,24H2,1-11H3/t25-,26+,27+,28-,29+,32+,33-,34-,35+,36+,37+,38-,39+,40+,41+,42-,43-,44-,45-,46-,47+,48-,49-,50+,51+,52+,54-,55-/m0/s1

InChI Key

HHJIWAUPVPPOGJ-KZLHVGDOSA-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
Cynanchum sublanceolatum	Plant	KNApSAcK
Vincetoxicum sublanceolatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
O-glycosyl compound
Glycosyl compound
Furofuran
Ketal
Oxane
Tetrahydrofuran
Dihydrofuran
Cyclic alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
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	2.03	ALOGPS
logP	4.54	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	13.1	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	234.67 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	263.28 m³·mol⁻¹	ChemAxon
Polarizability	116.97 Å³	ChemAxon
Number of Rings	10	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

162853341

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Sublanceoside K2 (NP0072398)

MOL for NP0072398 ((-)-Sublanceoside K2)

3D MOL for NP0072398 ((-)-Sublanceoside K2)

3D SDF for NP0072398 ((-)-Sublanceoside K2)

3D-SDF for NP0072398 ((-)-Sublanceoside K2)

PDB for NP0072398 ((-)-Sublanceoside K2)

3D PDB for NP0072398 ((-)-Sublanceoside K2)

SMILES for NP0072398 ((-)-Sublanceoside K2)

INCHI for NP0072398 ((-)-Sublanceoside K2)

Structure for NP0072398 ((-)-Sublanceoside K2)

3D Structure for NP0072398 ((-)-Sublanceoside K2)