NP-MRD: Showing NP-Card for 8-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1(21),10-dien-14-one (NP0236898)

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Record Information

Version

2.0

Created at

2022-09-06 19:54:08 UTC

Updated at

2022-09-06 19:54:09 UTC

NP-MRD ID

NP0236898

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7-hydroxy-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-({5-[(4,5-Dihydroxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7-hydroxy-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-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7-hydroxy-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 sublanceolatum. 8-({5-[(4,5-Dihydroxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7-hydroxy-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


  Mrv1533004161522062D          

 46 52  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
    5.5983    1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6280    2.0160    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  0  0  0  0
  3  4  1  0  0  0  0
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  7  8  1  0  0  0  0
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 38 46  1  0  0  0  0
M  END

     RDKit          3D

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 10 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  6
 26 72  1  6
 25 70  1  0
 25 71  1  0
 24 68  1  0
 24 69  1  0
 22 67  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 17 62  1  0
 17 63  1  0
 16 61  1  1
 32 80  1  1
 28 73  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  6
 31 79  1  0
 34 81  1  1
 35 82  1  0
 35 83  1  0
 35 84  1  0
 36 85  1  1
 38 86  1  1
 39 87  1  0
 39 88  1  0
 40 89  1  1
 41 90  1  0
 42 91  1  6
 43 92  1  0
 44 93  1  1
 45 94  1  0
 45 95  1  0
 45 96  1  0
M  END


  Mrv1533004161522062D          

 46 52  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
    5.5983    1.0767    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
    4.4479    1.9243    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
    3.1386    1.3518    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
   -0.1326    0.3682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092    1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.1604    0.0366    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
    4.6195   -0.2517    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
    5.7699   -1.0993    0.0000 O   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 C   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 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 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0154    3.4583    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  2  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 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
 12 25  1  0  0  0  0
 25 26  2  0  0  0  0
 23 27  1  0  0  0  0
 16 27  1  0  0  0  0
 19 27  1  0  0  0  0
 13 28  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
  7 31  1  0  0  0  0
 31 32  1  0  0  0  0
  5 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
  3 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
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 38 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0236898

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(OC2CC3=CCC4C(CCC5=COC6(C)OCC(OC4=O)C56)C3(C)CC2O)OC(C)C1OC1CC(O)C(O)C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C34H50O12/c1-16-30(37)22(35)11-27(42-16)46-31-17(2)43-28(12-25(31)39-5)44-24-10-19-7-8-20-21(33(19,3)13-23(24)36)9-6-18-14-40-34(4)29(18)26(15-41-34)45-32(20)38/h7,14,16-17,20-31,35-37H,6,8-13,15H2,1-5H3

> <INCHI_KEY>
MCGJGIXCDSABJR-UHFFFAOYSA-N

> <FORMULA>
C34H50O12

> <MOLECULAR_WEIGHT>
650.762

> <EXACT_MASS>
650.33022705

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
69.5255727788643

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7-hydroxy-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>
1.66

> <JCHEM_LOGP>
2.0826844783333316

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.120186187291175

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.110191851551491

> <JCHEM_PKA_STRONGEST_BASIC>
-3.168243788812873

> <JCHEM_POLAR_SURFACE_AREA>
151.6

> <JCHEM_REFRACTIVITY>
160.94960000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7-hydroxy-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                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-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      10.450   2.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.920   2.181   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.303   3.592   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.772   3.763   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.859   2.523   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.476   1.112   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.041  -0.365   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.759  -1.218   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.228  -1.046   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.323  -2.418   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.832  -2.036   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.734  -0.499   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.697  -1.066   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.248   0.687   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.577   1.988   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.069   1.605   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.982   2.845   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.479   3.208   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.650   4.738   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.166   0.068   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.006   0.941   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.093  -0.299   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.623  -0.470   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.154  -0.641   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.771  -2.052   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      12.894   3.078   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      13.808   4.318   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.191   5.729   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.338   4.147   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      16.251   5.387   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      17.782   5.216   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.399   3.805   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.929   3.633   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      20.546   2.222   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      20.843   4.873   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      22.373   4.702   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      20.226   6.284   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.139   7.524   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      18.695   6.455   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   36                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   33                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   31                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   28                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   25                                                  
CONECT   13   12   14   28                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   27                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   12   26                                                  
CONECT   26   25                                                            
CONECT   27   23   16   19                                                  
CONECT   28   13    9   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30    7   32                                                  
CONECT   32   31                                                            
CONECT   33    5   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34    3   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   46                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   38                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₀O₁₂

Average Mass

650.7620 Da

Monoisotopic Mass

650.33023 Da

IUPAC Name

8-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1(21),10-dien-14-one

Traditional Name

8-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1(21),10-dien-14-one

CAS Registry Number

Not Available

SMILES

COC1CC(OC2CC3=CCC4C(CCC5=COC6(C)OCC(OC4=O)C56)C3(C)CC2O)OC(C)C1OC1CC(O)C(O)C(C)O1

InChI Identifier

InChI=1S/C34H50O12/c1-16-30(37)22(35)11-27(42-16)46-31-17(2)43-28(12-25(31)39-5)44-24-10-19-7-8-20-21(33(19,3)13-23(24)36)9-6-18-14-40-34(4)29(18)26(15-41-34)45-32(20)38/h7,14,16-17,20-31,35-37H,6,8-13,15H2,1-5H3

InChI Key

MCGJGIXCDSABJR-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 sublanceolatum	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
Cyclic alcohol
Dihydrofuran
Tetrahydrofuran
Carboxylic acid ester
Lactone
Secondary alcohol
Organoheterocyclic compound
Ether
Oxacycle
Dialkyl ether
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
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	1.66	ALOGPS
logP	2.08	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	13.11	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	151.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	160.95 m³·mol⁻¹	ChemAxon
Polarizability	69.53 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

73241665

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1(21),10-dien-14-one (NP0236898)

MOL for NP0236898 (8-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7-hydroxy-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 NP0236898 (8-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7-hydroxy-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 NP0236898 (8-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7-hydroxy-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 NP0236898 (8-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7-hydroxy-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 NP0236898 (8-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7-hydroxy-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 NP0236898 (8-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7-hydroxy-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 NP0236898 (8-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7-hydroxy-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 NP0236898 (8-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7-hydroxy-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 NP0236898 (8-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7-hydroxy-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 NP0236898 (8-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-7-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1(21),10-dien-14-one)