NP-MRD: Showing NP-Card for 2-[(8,19-dibutyl-4,15-dichloro-21,26-dihydroxy-2,13-dimethoxy-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9(26),10,12(25),20,23-hexaen-10-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (NP0253069)

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Record Information

Version

2.0

Created at

2022-09-07 16:49:33 UTC

Updated at

2022-09-07 16:49:33 UTC

NP-MRD ID

NP0253069

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(8,19-dibutyl-4,15-dichloro-21,26-dihydroxy-2,13-dimethoxy-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9(26),10,12(25),20,23-hexaen-10-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Description

2-[(8,19-Dibutyl-4,15-dichloro-21,26-dihydroxy-2,13-dimethoxy-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[18.2.2.2⁹,¹²]Hexacosa-1(22),9(26),10,12(25),20,23-hexaen-10-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 2-[(8,19-dibutyl-4,15-dichloro-21,26-dihydroxy-2,13-dimethoxy-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9(26),10,12(25),20,23-hexaen-10-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is found in Nostoc linckia. 2-[(8,19-Dibutyl-4,15-dichloro-21,26-dihydroxy-2,13-dimethoxy-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[18.2.2.2⁹,¹²]Hexacosa-1(22),9(26),10,12(25),20,23-hexaen-10-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201504022D          

 66 70  0  0  0  0            999 V2000
    1.0338    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    1.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047    1.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353    0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -0.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7247    0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7728    1.5472    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3476    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587   -0.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6404    0.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9000    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2460   -1.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4866   -1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3681   -2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502   -3.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076   -2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5814   -3.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2510   -4.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5170   -5.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1079   -5.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1067   -6.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0180   -4.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798   -4.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315   -4.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4014   -4.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772   -4.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102   -2.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557   -2.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5657   -1.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7880   -1.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634   -1.3586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982   -1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -2.7313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032   -3.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2028   -3.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185   -4.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4749   -2.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9879   -3.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6083   -2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9787   -1.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699   -1.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7117   -0.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695   -2.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7873   -2.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9557   -0.1710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7252   -2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5557   -1.8193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6234   -2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3273   -3.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8634   -3.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0446   -4.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9004   -1.6834    0.0000 C   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
  9 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
 12 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
 17 19  2  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
 22 23  1  0  0  0  0
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 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
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  5 38  1  0  0  0  0
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 48 50  1  0  0  0  0
 41 50  1  0  0  0  0
 50 51  1  0  0  0  0
 39 52  2  0  0  0  0
 34 52  1  0  0  0  0
 19 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
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 57 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 55 64  1  0  0  0  0
 64 65  1  0  0  0  0
 53 66  2  0  0  0  0
 15 66  1  0  0  0  0
M  END

     RDKit          3D

140144  0  0  0  0  0  0  0  0999 V2000
   -3.6724   -6.0304   -3.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9638   -4.7658   -3.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5940   -3.1933   -2.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187   -2.8045   -0.9472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1096   -3.9510   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307   -3.7349    1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339   -4.6752    1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093   -4.4218    0.7899 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004201504022D          

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M  END
> <DATABASE_ID>
NP0253069

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC1CCCC(Cl)CC(OC)C2=CC(O)=C(C(CCCC)CCCC(Cl)CC(OC)C3=CC(O)=C1C(OC1OC(CO)C(O)C(O)C1O)=C3)C(OC1OC(CO)C(O)C(O)C1O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C48H74Cl2O16/c1-5-7-11-25-13-9-15-29(49)21-34(62-4)28-18-32(54)40(36(20-28)64-48-46(60)44(58)42(56)38(24-52)66-48)26(12-8-6-2)14-10-16-30(50)22-33(61-3)27-17-31(53)39(25)35(19-27)63-47-45(59)43(57)41(55)37(23-51)65-47/h17-20,25-26,29-30,33-34,37-38,41-48,51-60H,5-16,21-24H2,1-4H3

> <INCHI_KEY>
ZYGXVSICEXXAKB-UHFFFAOYSA-N

> <FORMULA>
C48H74Cl2O16

> <MOLECULAR_WEIGHT>
978.0

> <EXACT_MASS>
976.4353917

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
103.07654697036864

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(8,19-dibutyl-4,15-dichloro-21,26-dihydroxy-2,13-dimethoxy-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9(26),10,12(25),20,23-hexaen-10-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
5.624254262666667

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.086831741638068

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.48810474108685

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395347833608

> <JCHEM_POLAR_SURFACE_AREA>
257.67999999999995

> <JCHEM_REFRACTIVITY>
245.4892

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(8,19-dibutyl-4,15-dichloro-21,26-dihydroxy-2,13-dimethoxy-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9(26),10,12(25),20,23-hexaen-10-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       1.930   4.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.797   3.067   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.995   1.992   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.613   0.459   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.806  -0.724   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.858   0.488   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.236   1.295   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.819   1.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.411   1.306   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0      10.776   2.888   0.000  0.00  0.00          Cl+0
HETATM   11  C   UNK     0      11.849   0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.990  -0.573   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.262   0.515   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.747   2.048   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.526  -2.123   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.108  -2.782   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.887  -4.312   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.294  -5.667   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      13.081  -5.327   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.285  -6.735   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.535  -7.987   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.032  -9.614   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.135 -10.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.132 -12.384   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.234  -7.948   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.856  -8.754   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.272  -9.024   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.681  -8.766   0.000  0.00  0.00           C+0
HETATM   29 Cl   UNK     0       6.491 -10.449   0.000  0.00  0.00          Cl+0
HETATM   30  C   UNK     0       5.243  -8.023   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.102  -6.886   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.616  -7.685   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.011  -9.186   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.566  -5.337   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.344  -4.317   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.555  -2.767   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.056  -2.203   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.011  -2.132   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.204  -3.147   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.652  -2.536   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.837  -3.579   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.588  -5.098   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.779  -6.074   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.845  -7.269   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.381  -7.749   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.220  -5.530   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      11.177  -6.873   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.469  -4.010   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      11.160  -2.801   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       9.277  -3.034   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.795  -1.598   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       4.983  -4.678   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.536  -4.692   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      15.784  -5.673   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      17.183  -5.022   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      17.373  -3.493   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      18.792  -2.894   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      19.208  -1.313   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      20.451  -0.319   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      20.020  -3.823   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      21.571  -3.396   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      19.830  -5.351   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      21.144  -6.282   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      18.412  -5.950   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      18.750  -7.516   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      14.747  -3.142   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   38                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   66                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   53                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   20   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   52                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36    5   39                                                  
CONECT   39   38   40   52                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   50                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   41   51                                                  
CONECT   51   50                                                            
CONECT   52   39   34                                                       
CONECT   53   19   54   66                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   64                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   60                                                  
CONECT   58   57   59                                                       
CONECT   59   58                                                            
CONECT   60   57   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   55   65                                                  
CONECT   65   64                                                            
CONECT   66   53   15                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  140    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₇₄Cl₂O₁₆

Average Mass

978.0000 Da

Monoisotopic Mass

976.43539 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCC1CCCC(Cl)CC(OC)C2=CC(O)=C(C(CCCC)CCCC(Cl)CC(OC)C3=CC(O)=C1C(OC1OC(CO)C(O)C(O)C1O)=C3)C(OC1OC(CO)C(O)C(O)C1O)=C2

InChI Identifier

InChI=1S/C48H74Cl2O16/c1-5-7-11-25-13-9-15-29(49)21-34(62-4)28-18-32(54)40(36(20-28)64-48-46(60)44(58)42(56)38(24-52)66-48)26(12-8-6-2)14-10-16-30(50)22-33(61-3)27-17-31(53)39(25)35(19-27)63-47-45(59)43(57)41(55)37(23-51)65-47/h17-20,25-26,29-30,33-34,37-38,41-48,51-60H,5-16,21-24H2,1-4H3

InChI Key

ZYGXVSICEXXAKB-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
Nostoc linckia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
O-glycosyl compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Oxane
Benzenoid
Secondary alcohol
Acetal
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Alkyl chloride
Alkyl halide
Organohalogen compound
Organochloride
Alcohol
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	4.12	ALOGPS
logP	5.62	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.49	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	257.68 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	245.49 m³·mol⁻¹	ChemAxon
Polarizability	103.08 Å³	ChemAxon
Number of Rings	5	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

14841695

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(8,19-dibutyl-4,15-dichloro-21,26-dihydroxy-2,13-dimethoxy-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9(26),10,12(25),20,23-hexaen-10-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (NP0253069)

MOL for NP0253069 (2-[(8,19-dibutyl-4,15-dichloro-21,26-dihydroxy-2,13-dimethoxy-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9(26),10,12(25),20,23-hexaen-10-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0253069 (2-[(8,19-dibutyl-4,15-dichloro-21,26-dihydroxy-2,13-dimethoxy-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9(26),10,12(25),20,23-hexaen-10-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0253069 (2-[(8,19-dibutyl-4,15-dichloro-21,26-dihydroxy-2,13-dimethoxy-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9(26),10,12(25),20,23-hexaen-10-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0253069 (2-[(8,19-dibutyl-4,15-dichloro-21,26-dihydroxy-2,13-dimethoxy-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9(26),10,12(25),20,23-hexaen-10-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0253069 (2-[(8,19-dibutyl-4,15-dichloro-21,26-dihydroxy-2,13-dimethoxy-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9(26),10,12(25),20,23-hexaen-10-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0253069 (2-[(8,19-dibutyl-4,15-dichloro-21,26-dihydroxy-2,13-dimethoxy-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9(26),10,12(25),20,23-hexaen-10-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0253069 (2-[(8,19-dibutyl-4,15-dichloro-21,26-dihydroxy-2,13-dimethoxy-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9(26),10,12(25),20,23-hexaen-10-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0253069 (2-[(8,19-dibutyl-4,15-dichloro-21,26-dihydroxy-2,13-dimethoxy-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9(26),10,12(25),20,23-hexaen-10-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0253069 (2-[(8,19-dibutyl-4,15-dichloro-21,26-dihydroxy-2,13-dimethoxy-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9(26),10,12(25),20,23-hexaen-10-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0253069 (2-[(8,19-dibutyl-4,15-dichloro-21,26-dihydroxy-2,13-dimethoxy-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9(26),10,12(25),20,23-hexaen-10-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)