NP-MRD: Showing NP-Card for Sublanceoside F4 (NP0072387)

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Record Information

Version

2.0

Created at

2022-04-28 17:44:24 UTC

Updated at

2022-04-28 17:44:24 UTC

NP-MRD ID

NP0072387

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sublanceoside F4

Description

(2S,3R,4S,5R,6R)-2-{[(2S,3S,4R,6S)-6-{[(2R,3S,4S,6S)-4-hydroxy-6-{[(2R,3R,4S,6S)-6-{[(1R,4R,5R,7R,8R,16S,19S,22R)-7-hydroxy-5,19-dimethyl-15,18,20-trioxahexacyclo[14.5.1.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]Docosa-10,13-dien-8-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 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. Sublanceoside F4 is found in Cynanchum sublanceolatum and Vincetoxicum sublanceolatum. Based on a literature review very few articles have been published on (2S,3R,4S,5R,6R)-2-{[(2S,3S,4R,6S)-6-{[(2R,3S,4S,6S)-4-hydroxy-6-{[(2R,3R,4S,6S)-6-{[(1R,4R,5R,7R,8R,16S,19S,22R)-7-hydroxy-5,19-dimethyl-15,18,20-trioxahexacyclo[14.5.1.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]Docosa-10,13-dien-8-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219442D          

 66 75  0  0  1  0            999 V2000
    3.5298    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    1.4818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2943    0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282    0.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6428    1.2165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3529    1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4585    1.0933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7597    0.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451   -0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4293   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5754    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900    0.8468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7889    1.6148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9732    1.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3035    2.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9058    0.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4204    1.3683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1193    2.1364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6339    2.7812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4496    2.6580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7507    1.8899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2361    1.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5665    1.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8676    0.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9642    3.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1777    4.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3912    6.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2743    7.0199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9732    7.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4878    8.4328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3036    8.3096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6047    7.5415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.4204    7.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7216    6.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8182    8.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6339    8.8312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1485    9.4760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9643    9.3527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2654    8.5846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7508    7.9398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9350    8.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0519    7.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8677    7.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0811    8.4614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4789    9.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8474   10.2441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1867    9.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7305    5.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3327    3.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1574    1.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7246    0.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1219    1.1983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.8132    1.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1026    0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6772    2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  3  4  2  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 17 16  1  6  0  0  0
 17 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
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  1  0  0  0
 23 24  1  0  0  0  0
 20 25  1  1  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 30 32  1  1  0  0  0
 29 33  1  6  0  0  0
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 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
 38 39  1  0  0  0  0
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 47 49  1  1  0  0  0
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 45 52  1  1  0  0  0
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 36 54  1  1  0  0  0
 28 55  1  6  0  0  0
 19 56  1  6  0  0  0
  7 57  1  6  0  0  0
  3 58  1  0  0  0  0
 59 58  1  6  0  0  0
 60 59  1  6  0  0  0
  2 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 59 63  1  0  0  0  0
 61 64  1  0  0  0  0
 64 65  1  0  0  0  0
  2 65  1  0  0  0  0
 61 66  1  1  0  0  0
M  END

     RDKit          3D

138147  0  0  0  0  0  0  0  0999 V2000
    0.0929   -1.3838   -2.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4447   -1.0332    1.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282219442D          

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M  END
> <DATABASE_ID>
NP0072387

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C[C@H](O[C@@H]2CC3=CCC4=C5O[C@@H]6CO[C@]7(C)OC[C@@]5(CC[C@@H]4[C@@]3(C)C[C@H]2O)[C@H]67)O[C@H](C)[C@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@@H](OC)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](C)O2)[C@@H](C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C47H72O19/c1-20-39(64-35-15-30(55-7)41(22(3)60-35)66-44-38(53)37(52)36(51)31(17-48)63-44)26(49)13-33(58-20)65-40-21(2)59-34(14-29(40)54-6)61-28-12-23-8-9-24-25(45(23,4)16-27(28)50)10-11-47-19-57-46(5)42(47)32(18-56-46)62-43(24)47/h8,20-22,25-42,44,48-53H,9-19H2,1-7H3/t20-,21-,22+,25+,26+,27-,28-,29+,30-,31-,32-,33+,34+,35+,36+,37+,38-,39-,40-,41+,42-,44+,45+,46-,47+/m1/s1

> <INCHI_KEY>
OEULUESFLVFSRY-KKPUEXORSA-N

> <FORMULA>
C47H72O19

> <MOLECULAR_WEIGHT>
941.074

> <EXACT_MASS>
940.466780098

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
100.93901998331847

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-2-{[(2S,3S,4R,6S)-6-{[(2R,3S,4S,6S)-4-hydroxy-6-{[(2R,3R,4S,6S)-6-{[(1R,4R,5R,7R,8R,16S,19S,22R)-7-hydroxy-5,19-dimethyl-15,18,20-trioxahexacyclo[14.5.1.0^{1,14}.0^{4,13}.0^{5,10}.0^{19,22}]docosa-10,13-dien-8-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.6658080483333344

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.101435208801895

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.197608179486574

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083565219918

> <JCHEM_POLAR_SURFACE_AREA>
241.36999999999995

> <JCHEM_REFRACTIVITY>
226.59750000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6R)-2-{[(2S,3S,4R,6S)-6-{[(2R,3S,4S,6S)-4-hydroxy-6-{[(2R,3R,4S,6S)-6-{[(1R,4R,5R,7R,8R,16S,19S,22R)-7-hydroxy-5,19-dimethyl-15,18,20-trioxahexacyclo[14.5.1.0^{1,14}.0^{4,13}.0^{5,10}.0^{19,22}]docosa-10,13-dien-8-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <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       6.589   3.912   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.446   2.766   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.149   1.306   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.706   1.067   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.667   2.271   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.125   3.720   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.189   2.041   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.751   0.607   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.791  -0.597   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.268  -0.367   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.274   0.377   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.235   1.581   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.673   3.014   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.150   3.244   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.633   4.218   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      14.757   1.351   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      15.718   2.554   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      15.156   3.988   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      16.117   5.192   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.639   4.962   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.201   3.528   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.241   2.324   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      19.724   3.298   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      20.286   1.864   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      18.600   6.165   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      18.038   7.599   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.515   7.829   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.953   9.263   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.914  10.466   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.436  10.236   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      18.998   8.803   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      19.397  11.440   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      16.351  11.900   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      17.312  13.104   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      16.750  14.538   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      17.711  15.741   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.233  15.511   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.795  14.077   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.835  12.874   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      21.318  13.847   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      21.880  12.414   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      20.194  16.715   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      21.717  16.485   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      22.677  17.688   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      24.200  17.458   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      24.762  16.025   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      23.801  14.821   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      22.279  15.051   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      24.364  13.387   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      25.886  13.157   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      26.285  15.795   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      25.161  18.662   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      22.115  19.122   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      17.149  17.175   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      14.430   9.493   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      15.554   6.625   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.627   3.475   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       5.086   0.134   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       3.642   0.747   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       3.961   2.237   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.753   3.176   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       1.518   2.183   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       2.058   0.711   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       3.455   4.588   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       4.997   4.332   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       1.554   4.142   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   60   65                                             
CONECT    3    2    4   58                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   14   57                                             
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    7                                                       
CONECT   15   13                                                            
CONECT   16   12   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   56                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   17                                                       
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   20   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   55                                                  
CONECT   29   28   30   33                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   26                                                       
CONECT   32   30                                                            
CONECT   33   29   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   54                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   34                                                       
CONECT   40   38   41                                                       
CONECT   41   40                                                            
CONECT   42   37   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45   53                                                  
CONECT   45   44   46   52                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47   43                                                       
CONECT   49   47   50                                                       
CONECT   50   49                                                            
CONECT   51   46                                                            
CONECT   52   45                                                            
CONECT   53   44                                                            
CONECT   54   36                                                            
CONECT   55   28                                                            
CONECT   56   19                                                            
CONECT   57    7                                                            
CONECT   58    3   59                                                       
CONECT   59   58   60   63                                                  
CONECT   60   59    2   61                                                  
CONECT   61   60   62   64   66                                             
CONECT   62   61   63                                                       
CONECT   63   62   59                                                       
CONECT   64   61   65                                                       
CONECT   65   64    2                                                       
CONECT   66   61                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  150    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₇₂O₁₉

Average Mass

941.0740 Da

Monoisotopic Mass

940.46678 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@H](O[C@@H]2CC3=CCC4=C5O[C@@H]6CO[C@]7(C)OC[C@@]5(CC[C@@H]4[C@@]3(C)C[C@H]2O)[C@H]67)O[C@H](C)[C@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@@H](OC)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](C)O2)[C@@H](C)O1

InChI Identifier

InChI=1S/C47H72O19/c1-20-39(64-35-15-30(55-7)41(22(3)60-35)66-44-38(53)37(52)36(51)31(17-48)63-44)26(49)13-33(58-20)65-40-21(2)59-34(14-29(40)54-6)61-28-12-23-8-9-24-25(45(23,4)16-27(28)50)10-11-47-19-57-46(5)42(47)32(18-56-46)62-43(24)47/h8,20-22,25-42,44,48-53H,9-19H2,1-7H3/t20-,21-,22+,25+,26+,27-,28-,29+,30-,31-,32-,33+,34+,35+,36+,37+,38-,39-,40-,41+,42-,44+,45+,46-,47+/m1/s1

InChI Key

OEULUESFLVFSRY-KKPUEXORSA-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 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
Hydroxysteroid
2-hydroxysteroid
15-oxasteroid
Naphthofuran
O-glycosyl compound
Glycosyl compound
Furofuran
Ketal
Oxane
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	0.99	ALOGPS
logP	0.67	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	241.37 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	226.6 m³·mol⁻¹	ChemAxon
Polarizability	100.94 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

163035340

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Sublanceoside F4 (NP0072387)

MOL for NP0072387 (Sublanceoside F4)

3D MOL for NP0072387 (Sublanceoside F4)

3D SDF for NP0072387 (Sublanceoside F4)

3D-SDF for NP0072387 (Sublanceoside F4)

PDB for NP0072387 (Sublanceoside F4)

3D PDB for NP0072387 (Sublanceoside F4)

SMILES for NP0072387 (Sublanceoside F4)

INCHI for NP0072387 (Sublanceoside F4)

Structure for NP0072387 (Sublanceoside F4)

3D Structure for NP0072387 (Sublanceoside F4)