NP-MRD: Showing NP-Card for 8-{[3-hydroxy-5-({5-[(5-hydroxy-4-methoxy-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-1,10-diene-14,21-dione (NP0258467)

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Record Information

Version

2.0

Created at

2022-09-07 23:56:26 UTC

Updated at

2022-09-07 23:56:27 UTC

NP-MRD ID

NP0258467

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-{[3-hydroxy-5-({5-[(5-hydroxy-4-methoxy-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-1,10-diene-14,21-dione

Description

8-{[3-Hydroxy-5-({5-[(5-hydroxy-4-methoxy-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-1,10-diene-14,21-dione 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. 8-{[3-hydroxy-5-({5-[(5-hydroxy-4-methoxy-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-1,10-diene-14,21-dione is found in Vincetoxicum atratum. 8-{[3-Hydroxy-5-({5-[(5-hydroxy-4-methoxy-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-1,10-diene-14,21-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241500072D          

 58 65  0  0  0  0            999 V2000
   10.4920   -6.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1827   -6.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6933   -5.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8734   -5.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3841   -5.0844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7146   -4.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5345   -4.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0238   -4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8650   -3.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3756   -2.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5557   -2.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2252   -3.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4053   -3.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748   -4.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -2.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2168   -1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9075   -0.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2380   -0.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7487    0.5959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4394    1.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6195    1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890    0.3208    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
    3.4691    0.2291    0.0000 C   0  0  0  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
    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
    1.1604    0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -0.0350    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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    1.2446    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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  0  0  0  0  0  0  0  0  0  0
    3.6280   -1.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4479   -1.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7784   -0.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5983   -0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0579    0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3884    0.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5473   -0.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3672   -0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8566   -1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5429   -6.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3415   -7.7412    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  2  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
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 28 44  1  0  0  0  0
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 26 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 21 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 17 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
  5 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
  3 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

120127  0  0  0  0  0  0  0  0999 V2000
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   -1.4825    1.1213    0.0973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3668    1.0865    1.1925 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.5424   -1.4839   -0.2277 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241500072D          

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M  END
> <DATABASE_ID>
NP0258467

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(OC2C(C)OC(CC2OC)OC2C(C)OC(OC3CCC4(C)C5CC=C6C7C(COC7(C)OC6=O)OC(=O)C5CC=C4C3)C(O)C2OC)OC(C)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H62O16/c1-19-33(43)27(47-6)16-30(51-19)56-35-20(2)52-31(17-28(35)48-7)57-36-21(3)53-40(34(44)37(36)49-8)54-23-13-14-41(4)22(15-23)9-10-24-26(41)12-11-25-32-29(55-38(24)45)18-50-42(32,5)58-39(25)46/h9,11,19-21,23-24,26-37,40,43-44H,10,12-18H2,1-8H3

> <INCHI_KEY>
GFGOAZVLUCHIET-UHFFFAOYSA-N

> <FORMULA>
C42H62O16

> <MOLECULAR_WEIGHT>
822.942

> <EXACT_MASS>
822.403785916

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
89.03083557895502

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-{[3-hydroxy-5-({5-[(5-hydroxy-4-methoxy-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-1,10-diene-14,21-dione

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
3.71048681333333

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.271172599826269

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.307002974420683

> <JCHEM_PKA_STRONGEST_BASIC>
-3.521454384983134

> <JCHEM_POLAR_SURFACE_AREA>
185.35999999999999

> <JCHEM_REFRACTIVITY>
200.79000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-{[3-hydroxy-5-({5-[(5-hydroxy-4-methoxy-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-1,10-diene-14,21-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      19.585 -12.868   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      18.671 -11.628   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      17.141 -11.799   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.228 -10.560   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.697 -10.731   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.784  -9.491   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.401  -8.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.931  -7.909   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.845  -9.149   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      16.548  -6.498   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      15.635  -5.258   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.104  -5.429   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.487  -6.840   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.957  -7.011   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.340  -8.422   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.251  -3.847   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      15.338  -2.607   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.808  -2.778   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.191  -4.189   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.894  -1.538   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      13.511  -0.127   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.598   1.112   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.067   0.941   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.154   2.181   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.623   2.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.006   0.599   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.093   1.839   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.476   0.428   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.041   1.905   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.759   2.758   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.228   2.586   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.166   1.472   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.069  -0.065   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.577  -0.448   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.248   0.853   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.734   2.039   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.697   2.606   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.832   3.576   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.323   3.958   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.878   5.395   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.982  -1.305   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.479  -1.668   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.650  -3.198   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.859  -0.983   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.772  -2.223   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.303  -2.052   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.920  -0.641   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.450  -0.470   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      15.041   0.044   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      15.658   1.455   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      15.955  -1.196   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      17.485  -1.025   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      18.399  -2.265   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      14.080 -12.142   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      14.994 -13.382   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.377 -14.793   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      16.524 -13.210   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      17.438 -14.450   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   57                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   54                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12    7   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18   51                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   49                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   48                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   47                                             
CONECT   27   26                                                            
CONECT   28   26   29   44                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   39                                                  
CONECT   32   31   33   36                                                  
CONECT   33   32   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   32   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   31   40                                                  
CONECT   40   39                                                            
CONECT   41   33   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   28   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   26   48                                                  
CONECT   48   47   23                                                       
CONECT   49   21   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   17   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54    5   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55    3   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₆₂O₁₆

Average Mass

822.9420 Da

Monoisotopic Mass

822.40379 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1CC(OC2C(C)OC(CC2OC)OC2C(C)OC(OC3CCC4(C)C5CC=C6C7C(COC7(C)OC6=O)OC(=O)C5CC=C4C3)C(O)C2OC)OC(C)C1O

InChI Identifier

InChI=1S/C42H62O16/c1-19-33(43)27(47-6)16-30(51-19)56-35-20(2)52-31(17-28(35)48-7)57-36-21(3)53-40(34(44)37(36)49-8)54-23-13-14-41(4)22(15-23)9-10-24-26(41)12-11-25-32-29(55-38(24)45)18-50-42(32,5)58-39(25)46/h9,11,19-21,23-24,26-37,40,43-44H,10,12-18H2,1-8H3

InChI Key

GFGOAZVLUCHIET-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Vincetoxicum atratum	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
Glycosyl compound
O-glycosyl compound
Furofuran
Ketal
Dicarboxylic acid or derivatives
Gamma butyrolactone
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Oxolane
Carboxylic acid ester
Lactone
Secondary alcohol
Oxacycle
Ether
Dialkyl ether
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
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	2.9	ALOGPS
logP	3.71	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.31	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	185.36 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	200.79 m³·mol⁻¹	ChemAxon
Polarizability	89.03 Å³	ChemAxon
Number of Rings	8	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-{[3-hydroxy-5-({5-[(5-hydroxy-4-methoxy-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-1,10-diene-14,21-dione (NP0258467)

MOL for NP0258467 (8-{[3-hydroxy-5-({5-[(5-hydroxy-4-methoxy-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-1,10-diene-14,21-dione)

3D MOL for NP0258467 (8-{[3-hydroxy-5-({5-[(5-hydroxy-4-methoxy-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-1,10-diene-14,21-dione)

3D SDF for NP0258467 (8-{[3-hydroxy-5-({5-[(5-hydroxy-4-methoxy-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-1,10-diene-14,21-dione)

3D-SDF for NP0258467 (8-{[3-hydroxy-5-({5-[(5-hydroxy-4-methoxy-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-1,10-diene-14,21-dione)

PDB for NP0258467 (8-{[3-hydroxy-5-({5-[(5-hydroxy-4-methoxy-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-1,10-diene-14,21-dione)

3D PDB for NP0258467 (8-{[3-hydroxy-5-({5-[(5-hydroxy-4-methoxy-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-1,10-diene-14,21-dione)

SMILES for NP0258467 (8-{[3-hydroxy-5-({5-[(5-hydroxy-4-methoxy-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-1,10-diene-14,21-dione)

INCHI for NP0258467 (8-{[3-hydroxy-5-({5-[(5-hydroxy-4-methoxy-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-1,10-diene-14,21-dione)

Structure for NP0258467 (8-{[3-hydroxy-5-({5-[(5-hydroxy-4-methoxy-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-1,10-diene-14,21-dione)

3D Structure for NP0258467 (8-{[3-hydroxy-5-({5-[(5-hydroxy-4-methoxy-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-1,10-diene-14,21-dione)