NP-MRD: Showing NP-Card for 8-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-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 (NP0293733)

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Record Information

Version

2.0

Created at

2022-09-10 01:54:30 UTC

Updated at

2022-09-10 01:54:31 UTC

NP-MRD ID

NP0293733

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-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

Description

8-[(4-Methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-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 o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. 8-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-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 is found in Vincetoxicum forrestii. 8-[(4-Methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-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 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241502062D          

 58 65  0  0  0  0            999 V2000
    9.6977    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3672    1.3740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5473    1.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0579    0.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2380    0.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7487    0.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4394   -0.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6195   -0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691    0.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364   -0.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494   -0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295   -0.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446   -1.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455   -1.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735   -0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1084    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5977    1.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995    1.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    2.5383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386    1.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    2.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4479    1.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7784    1.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1604    0.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9075    1.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3969    2.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664    3.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2168    2.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061    2.8858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5260    2.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8566    2.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6764    1.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0070    1.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8481   -0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6680   -0.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1489   -1.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5091   -1.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8397   -2.4972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1999   -2.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5388   -0.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1658    2.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9857    2.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8353    3.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3247    4.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6849    4.2142    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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 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
 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  2  0  0  0  0
 24 26  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  0  0  0  0
  7 30  1  0  0  0  0
 22 31  1  0  0  0  0
 15 31  1  0  0  0  0
 18 31  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  3 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
 39 40  1  0  0  0  0
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 39 53  1  0  0  0  0
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 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 37 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

118125  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004241502062D          

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M  END
> <DATABASE_ID>
NP0293733

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(OC2CCC3(C)C4CCC5=COC6(C)OCC(OC(=O)C4CC=C3C2)C56)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H60O18/c1-17-35(58-38-34(47)32(45)30(43)26(57-38)15-50-37-33(46)31(44)29(42)24(13-41)56-37)23(49-4)12-27(53-17)54-20-9-10-39(2)19(11-20)6-7-21-22(39)8-5-18-14-51-40(3)28(18)25(16-52-40)55-36(21)48/h6,14,17,20-35,37-38,41-47H,5,7-13,15-16H2,1-4H3

> <INCHI_KEY>
RARMLHQTRDHVBR-UHFFFAOYSA-N

> <FORMULA>
C40H60O18

> <MOLECULAR_WEIGHT>
828.902

> <EXACT_MASS>
828.377965092

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
86.73231922380917

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-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

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
-0.5607955900000027

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.432681980540039

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.910429807236298

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
250.97999999999996

> <JCHEM_REFRACTIVITY>
195.05580000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-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

> <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      18.102   1.154   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      17.485   2.565   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      15.955   2.736   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.041   1.496   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.511   1.667   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.598   0.428   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.067   0.599   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.154  -0.641   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.623  -0.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.006   0.941   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.093  -0.299   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.476   1.112   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.041  -0.365   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.759  -1.218   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.228  -1.046   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.323  -2.418   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.832  -2.036   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.734  -0.499   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.697  -1.066   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.248   0.687   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.577   1.988   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.069   1.605   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.982   2.845   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.479   3.208   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.650   4.738   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.859   2.523   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.772   3.763   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.303   3.592   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.920   2.181   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.450   2.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.166   0.068   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.894   3.078   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      13.808   4.318   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.191   5.729   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.338   4.147   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      16.251   5.387   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      17.782   5.216   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      18.399   3.805   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      19.929   3.633   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.546   2.222   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      19.633   0.983   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      20.250  -0.428   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      21.780  -0.600   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      22.397  -2.011   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      23.928  -2.182   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      24.545  -3.593   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      21.484  -3.250   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      22.101  -4.661   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      19.953  -3.079   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      19.040  -4.319   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      19.336  -1.668   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      17.806  -1.497   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      20.843   4.873   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      22.373   4.702   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      20.226   6.284   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      21.139   7.524   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      18.695   6.455   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      18.078   7.866   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   35                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   32                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   30                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   29                                             
CONECT   11   10                                                            
CONECT   12   10   13   26                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   31                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   31                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   12   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   10   30                                                  
CONECT   30   29    7                                                       
CONECT   31   22   15   18                                                  
CONECT   32    5   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33    3   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   57                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   53                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   51                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   42   52                                                  
CONECT   52   51                                                            
CONECT   53   39   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   37   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

C₄₀H₆₀O₁₈

Average Mass

828.9020 Da

Monoisotopic Mass

828.37797 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1CC(OC2CCC3(C)C4CCC5=COC6(C)OCC(OC(=O)C4CC=C3C2)C56)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C40H60O18/c1-17-35(58-38-34(47)32(45)30(43)26(57-38)15-50-37-33(46)31(44)29(42)24(13-41)56-37)23(49-4)12-27(53-17)54-20-9-10-39(2)19(11-20)6-7-21-22(39)8-5-18-14-51-40(3)28(18)25(16-52-40)55-36(21)48/h6,14,17,20-35,37-38,41-47H,5,7-13,15-16H2,1-4H3

InChI Key

RARMLHQTRDHVBR-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 forrestii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Disaccharide
O-glycosyl compound
Furofuran
Ketal
Oxane
Dihydrofuran
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Lactone
Acetal
Carboxylic acid derivative
Dialkyl ether
Oxacycle
Ether
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carbonyl group
Alcohol
Organic oxide
Primary alcohol
Hydrocarbon derivative
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	0.29	ALOGPS
logP	-0.56	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	250.98 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	195.06 m³·mol⁻¹	ChemAxon
Polarizability	86.73 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-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-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 (NP0293733)

MOL for NP0293733 (8-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-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)

3D MOL for NP0293733 (8-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-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)

3D SDF for NP0293733 (8-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-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)

3D-SDF for NP0293733 (8-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-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)

PDB for NP0293733 (8-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-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)

3D PDB for NP0293733 (8-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-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)

SMILES for NP0293733 (8-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-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)

INCHI for NP0293733 (8-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-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 for NP0293733 (8-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-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)

3D Structure for NP0293733 (8-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-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)