NP-MRD: Showing NP-Card for 2-{7,10-dihydroxy-11-methyl-5h,6h,6ah,7h,8h,9h,10h,11h,12h,13h,13ah-cyclonona[a]naphthalen-3-yl}-6-[(4-hydroxy-2,4-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-5,6-dihydropyran-4-one (NP0265745)

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Record Information

Version

2.0

Created at

2022-09-08 09:50:21 UTC

Updated at

2022-09-08 09:50:21 UTC

NP-MRD ID

NP0265745

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{7,10-dihydroxy-11-methyl-5h,6h,6ah,7h,8h,9h,10h,11h,12h,13h,13ah-cyclonona[a]naphthalen-3-yl}-6-[(4-hydroxy-2,4-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-5,6-dihydropyran-4-one

Description

6-{7,10-Dihydroxy-11-methyl-5H,6H,6aH,7H,8H,9H,10H,11H,12H,13H,13aH-cyclonona[a]naphthalen-3-yl}-2-[(4-hydroxy-2,4-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-3,4-dihydro-2H-pyran-4-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. 2-{7,10-dihydroxy-11-methyl-5h,6h,6ah,7h,8h,9h,10h,11h,12h,13h,13ah-cyclonona[a]naphthalen-3-yl}-6-[(4-hydroxy-2,4-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-5,6-dihydropyran-4-one is found in Solanum carolinense. 6-{7,10-Dihydroxy-11-methyl-5H,6H,6aH,7H,8H,9H,10H,11H,12H,13H,13aH-cyclonona[a]naphthalen-3-yl}-2-[(4-hydroxy-2,4-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-3,4-dihydro-2H-pyran-4-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161507422D          

 49 54  0  0  0  0            999 V2000
    3.1484    0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    1.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872    1.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179    2.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152    2.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740    3.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101    4.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873    4.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715    3.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943    3.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531    2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891    1.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663    2.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925    2.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758    2.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346    1.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574    1.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7162    1.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8213    2.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626    3.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265    3.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7493    3.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1081    3.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    2.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9308    3.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3948    3.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0360    4.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2133    4.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2452    5.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5477    5.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2176    3.6603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6815    4.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5043    4.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9683    4.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7910    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2550    5.5853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6095    5.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0734    6.3889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7867    5.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4279    6.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3227    5.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5000    5.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398    3.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    3.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657    4.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203    3.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843    3.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012    2.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1441    1.8376    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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 14  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  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
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
 20 43  1  0  0  0  0
 15 43  1  0  0  0  0
  6 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  2 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

101106  0  0  0  0  0  0  0  0999 V2000
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   -8.3406    2.3261   -0.9557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4766    1.2804   -1.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0732    1.2516   -0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2049   -2.1320    0.5503 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2783   -0.6748    0.9099 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9129   -0.1250    1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020   -0.3834    1.9095 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4529   -0.7397    1.4067 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5104   -0.1049    1.9987 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2519    0.5881    1.0608 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.9175    3.2134   -0.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0827   -0.6503    2.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
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 18 20  1  0
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 34 35  1  0
 35 36  1  0
 35 37  1  1
 35 17  1  0
 17 16  1  0
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 32 80  1  1
 33 81  1  0
M  END


  Mrv1533004161507422D          

 49 54  0  0  0  0            999 V2000
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   -6.3948    3.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0360    4.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2133    4.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2452    5.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5477    5.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2176    3.6603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6815    4.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5043    4.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9683    4.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7910    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2550    5.5853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5000    5.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398    3.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1657    4.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203    3.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843    3.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012    2.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1441    1.8376    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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 14  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
 20 43  1  0  0  0  0
 15 43  1  0  0  0  0
  6 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  2 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0265745

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(CC(C)(O)C1OC1CC(=O)C=C(O1)C1=CC=C2C3CCC(C)C(O)CCC(O)C3CCC2=C1)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H52O13/c1-17-4-7-23-22-8-6-20(12-19(22)5-9-24(23)26(40)11-10-25(17)39)27-13-21(38)14-29(46-27)48-34-18(2)45-30(15-36(34,3)44)49-35-33(43)32(42)31(41)28(16-37)47-35/h6,8,12-13,17-18,23-26,28-35,37,39-44H,4-5,7,9-11,14-16H2,1-3H3

> <INCHI_KEY>
NAZZAFIPVGOMFP-UHFFFAOYSA-N

> <FORMULA>
C36H52O13

> <MOLECULAR_WEIGHT>
692.799

> <EXACT_MASS>
692.340791734

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
74.88535703692385

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{7,10-dihydroxy-11-methyl-5H,6H,6aH,7H,8H,9H,10H,11H,12H,13H,13aH-cyclonona[a]naphthalen-3-yl}-2-[(4-hydroxy-2,4-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-3,4-dihydro-2H-pyran-4-one

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
1.540462820333332

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.10168782164357

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.194588450063328

> <JCHEM_PKA_STRONGEST_BASIC>
-2.818346780596306

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999998

> <JCHEM_REFRACTIVITY>
174.35090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{7,10-dihydroxy-11-methyl-5H,6H,6aH,7H,8H,9H,10H,11H,12H,13H,13aH-cyclonona[a]naphthalen-3-yl}-6-[(4-hydroxy-2,4-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-5,6-dihydropyran-4-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       5.877   1.622   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.245   3.026   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.709   2.913   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.460   3.813   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.082   5.306   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.752   6.693   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.885   7.966   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.350   7.853   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.320   6.466   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.856   6.353   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.526   4.966   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.660   3.692   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.124   3.806   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.546   5.192   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.062   4.852   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.731   3.466   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.267   3.352   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.937   1.966   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.133   4.626   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.463   6.012   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -7.330   7.286   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -8.865   7.173   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.535   5.786   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.669   4.512   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -11.071   5.672   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -11.937   6.946   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.267   8.333   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.731   8.446   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.791   9.985   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -8.489   9.356   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -13.473   6.832   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -14.339   8.106   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -15.875   7.993   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -16.741   9.266   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -18.277   9.153   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -19.143  10.426   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -16.071  10.653   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -16.937  11.926   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -14.535  10.766   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -13.865  12.153   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -13.669   9.493   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -12.133   9.606   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -4.928   6.126   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.156   7.324   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.043   8.860   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.638   6.906   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.504   5.632   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.349   4.100   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       7.736   3.430   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   48                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7   44                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    5    9                                                  
CONECT   15   11   16   43                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   43                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   22   29   30                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   32   42                                                  
CONECT   42   41                                                            
CONECT   43   20   15                                                       
CONECT   44    6   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47    2   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₂O₁₃

Average Mass

692.7990 Da

Monoisotopic Mass

692.34079 Da

IUPAC Name

6-{7,10-dihydroxy-11-methyl-5H,6H,6aH,7H,8H,9H,10H,11H,12H,13H,13aH-cyclonona[a]naphthalen-3-yl}-2-[(4-hydroxy-2,4-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-3,4-dihydro-2H-pyran-4-one

Traditional Name

2-{7,10-dihydroxy-11-methyl-5H,6H,6aH,7H,8H,9H,10H,11H,12H,13H,13aH-cyclonona[a]naphthalen-3-yl}-6-[(4-hydroxy-2,4-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-5,6-dihydropyran-4-one

CAS Registry Number

Not Available

SMILES

CC1OC(CC(C)(O)C1OC1CC(=O)C=C(O1)C1=CC=C2C3CCC(C)C(O)CCC(O)C3CCC2=C1)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C36H52O13/c1-17-4-7-23-22-8-6-20(12-19(22)5-9-24(23)26(40)11-10-25(17)39)27-13-21(38)14-29(46-27)48-34-18(2)45-30(15-36(34,3)44)49-35-33(43)32(42)31(41)28(16-37)47-35/h6,8,12-13,17-18,23-26,28-35,37,39-44H,4-5,7,9-11,14-16H2,1-3H3

InChI Key

NAZZAFIPVGOMFP-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
Solanum carolinense	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
Tetralin
Dihydropyranone
Oxane
Benzenoid
Tertiary alcohol
Cyclic alcohol
Vinylogous ester
Cyclic ketone
Secondary alcohol
Ketone
Organoheterocyclic compound
Polyol
Acetal
Oxacycle
Primary alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
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	0.63	ALOGPS
logP	1.54	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	204.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	174.35 m³·mol⁻¹	ChemAxon
Polarizability	74.89 Å³	ChemAxon
Number of Rings	6	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

14757871

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{7,10-dihydroxy-11-methyl-5h,6h,6ah,7h,8h,9h,10h,11h,12h,13h,13ah-cyclonona[a]naphthalen-3-yl}-6-[(4-hydroxy-2,4-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-5,6-dihydropyran-4-one (NP0265745)

MOL for NP0265745 (2-{7,10-dihydroxy-11-methyl-5h,6h,6ah,7h,8h,9h,10h,11h,12h,13h,13ah-cyclonona[a]naphthalen-3-yl}-6-[(4-hydroxy-2,4-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-5,6-dihydropyran-4-one)

3D MOL for NP0265745 (2-{7,10-dihydroxy-11-methyl-5h,6h,6ah,7h,8h,9h,10h,11h,12h,13h,13ah-cyclonona[a]naphthalen-3-yl}-6-[(4-hydroxy-2,4-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-5,6-dihydropyran-4-one)

3D SDF for NP0265745 (2-{7,10-dihydroxy-11-methyl-5h,6h,6ah,7h,8h,9h,10h,11h,12h,13h,13ah-cyclonona[a]naphthalen-3-yl}-6-[(4-hydroxy-2,4-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-5,6-dihydropyran-4-one)

3D-SDF for NP0265745 (2-{7,10-dihydroxy-11-methyl-5h,6h,6ah,7h,8h,9h,10h,11h,12h,13h,13ah-cyclonona[a]naphthalen-3-yl}-6-[(4-hydroxy-2,4-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-5,6-dihydropyran-4-one)

PDB for NP0265745 (2-{7,10-dihydroxy-11-methyl-5h,6h,6ah,7h,8h,9h,10h,11h,12h,13h,13ah-cyclonona[a]naphthalen-3-yl}-6-[(4-hydroxy-2,4-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-5,6-dihydropyran-4-one)

3D PDB for NP0265745 (2-{7,10-dihydroxy-11-methyl-5h,6h,6ah,7h,8h,9h,10h,11h,12h,13h,13ah-cyclonona[a]naphthalen-3-yl}-6-[(4-hydroxy-2,4-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-5,6-dihydropyran-4-one)

SMILES for NP0265745 (2-{7,10-dihydroxy-11-methyl-5h,6h,6ah,7h,8h,9h,10h,11h,12h,13h,13ah-cyclonona[a]naphthalen-3-yl}-6-[(4-hydroxy-2,4-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-5,6-dihydropyran-4-one)

INCHI for NP0265745 (2-{7,10-dihydroxy-11-methyl-5h,6h,6ah,7h,8h,9h,10h,11h,12h,13h,13ah-cyclonona[a]naphthalen-3-yl}-6-[(4-hydroxy-2,4-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-5,6-dihydropyran-4-one)

Structure for NP0265745 (2-{7,10-dihydroxy-11-methyl-5h,6h,6ah,7h,8h,9h,10h,11h,12h,13h,13ah-cyclonona[a]naphthalen-3-yl}-6-[(4-hydroxy-2,4-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-5,6-dihydropyran-4-one)

3D Structure for NP0265745 (2-{7,10-dihydroxy-11-methyl-5h,6h,6ah,7h,8h,9h,10h,11h,12h,13h,13ah-cyclonona[a]naphthalen-3-yl}-6-[(4-hydroxy-2,4-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-5,6-dihydropyran-4-one)