NP-MRD: Showing NP-Card for 10-decyl-5-hydroxy-5'-methyl-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-10h-spiro[[1,2]dioxino[3,4-h]chromene-9,3'-oxolane]-2',4,4'-trione (NP0327729)

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Record Information

Version

2.0

Created at

2022-09-12 10:34:19 UTC

Updated at

2022-09-12 10:34:19 UTC

NP-MRD ID

NP0327729

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-decyl-5-hydroxy-5'-methyl-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-10h-spiro[[1,2]dioxino[3,4-h]chromene-9,3'-oxolane]-2',4,4'-trione

Description

10-Decyl-5-hydroxy-5'-methyl-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4,10-dihydrospiro[[1,2]dioxino[3,4-h]chromene-9,3'-oxolane]-2',4,4'-trione belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. 10-decyl-5-hydroxy-5'-methyl-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-10h-spiro[[1,2]dioxino[3,4-h]chromene-9,3'-oxolane]-2',4,4'-trione is found in Machilus japonica. 10-Decyl-5-hydroxy-5'-methyl-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4,10-dihydrospiro[[1,2]dioxino[3,4-h]chromene-9,3'-oxolane]-2',4,4'-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251513252D          

 51 56  0  0  0  0            999 V2000
    6.1602    0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404   -0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5104   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3206   -1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5906   -2.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4007   -2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9408   -1.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708   -1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2109   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9408    0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4809    0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2109    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4007    1.9262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8606    1.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1307    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178   -0.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2474   -1.1025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114   -0.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6668   -0.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3087    0.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8825    1.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7510    2.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5611    2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1012    2.8616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8311    1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6413    1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1814    1.9262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9113    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6118   -2.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1518   -2.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8818   -1.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3417   -4.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6118   -5.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5316   -4.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9915   -4.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3712   -2.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1012   -1.5039    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
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 37 50  1  0  0  0  0
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 34 51  1  0  0  0  0
M  END

     RDKit          3D

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 50 44  1  0
 18 17  1  0
 39 22  1  0
 41 12  1  0
 36 27  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  0
  3 58  1  0
  4 59  1  0
  4 60  1  0
  5 61  1  0
  5 62  1  0
  6 63  1  0
  6 64  1  0
  7 65  1  0
  7 66  1  0
  8 67  1  0
  8 68  1  0
  9 69  1  0
  9 70  1  0
 10 71  1  0
 10 72  1  0
 11 73  1  6
 48 92  1  1
 49 93  1  0
 49 94  1  0
 49 95  1  0
 14 74  1  0
 16 75  1  0
 20 76  1  0
 23 77  1  0
 24 78  1  0
 27 79  1  1
 29 80  1  6
 30 81  1  0
 30 82  1  0
 31 83  1  0
 32 84  1  6
 33 85  1  0
 34 86  1  1
 35 87  1  0
 36 88  1  1
 37 89  1  0
 38 90  1  0
 39 91  1  0
M  END


  Mrv1533004251513252D          

 51 56  0  0  0  0            999 V2000
    6.1602    0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404   -0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5104   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3206   -1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5906   -2.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4007   -2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9408   -1.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708   -1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2109   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9408    0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4809    0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2109    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4007    1.9262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8606    1.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1307    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178   -0.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2474   -1.1025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114   -0.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9878   -0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -0.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3087    0.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8825    1.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7510    2.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5611    2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1012    2.8616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8311    1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6413    1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1814    1.9262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9113    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3712   -0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5611    0.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2910    0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6413   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4514   -1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7214   -1.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1814   -2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4514   -3.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2615   -3.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8016   -2.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6118   -2.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1518   -2.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8818   -1.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8818   -3.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6919   -3.8425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3417   -4.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6118   -5.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5316   -4.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9915   -4.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3712   -2.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1012   -1.5039    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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
 11 16  1  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
 20 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 13 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 12 33  1  0  0  0  0
 27 33  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  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
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 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
 46 48  1  0  0  0  0
 39 48  1  0  0  0  0
 48 49  1  0  0  0  0
 37 50  1  0  0  0  0
 50 51  2  0  0  0  0
 34 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0327729

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCC1C2=C(OOC11C(=O)OC(C)C1=O)C=C(O)C1=C2OC(=CC1=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H44O14/c1-3-4-5-6-7-8-9-10-11-22-28-26(50-51-37(22)34(44)19(2)46-36(37)45)17-24(40)29-23(39)16-25(48-33(28)29)20-12-14-21(15-13-20)47-35-32(43)31(42)30(41)27(18-38)49-35/h12-17,19,22,27,30-32,35,38,40-43H,3-11,18H2,1-2H3

> <INCHI_KEY>
ZJALRPNVJCQEOV-UHFFFAOYSA-N

> <FORMULA>
C37H44O14

> <MOLECULAR_WEIGHT>
712.745

> <EXACT_MASS>
712.273106097

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
74.08352420851033

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-decyl-5-hydroxy-5'-methyl-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4,10-dihydrospiro[[1,2]dioxino[3,4-h]chromene-9,3'-oxolane]-2',4,4'-trione

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
5.435469458333335

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.198028725575726

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.032439849433258

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686506

> <JCHEM_POLAR_SURFACE_AREA>
207.73999999999998

> <JCHEM_REFRACTIVITY>
178.36539999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-decyl-5-hydroxy-5'-methyl-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-10H-spiro[[1,2]dioxino[3,4-h]chromene-9,3'-oxolane]-2',4,4'-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      11.499   0.685   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.515  -1.061   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.019  -2.516   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.532  -2.807   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.036  -4.262   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.548  -4.553   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.556  -3.389   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.052  -1.934   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.060  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.556   0.685   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.564   1.849   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.060   3.304   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      17.548   3.595   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      16.540   2.431   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      17.044   0.976   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.393  -0.524   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      17.262  -2.058   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      16.075  -1.319   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.910  -0.311   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.311  -1.730   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.510   1.108   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.714   2.426   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      20.068   4.469   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.581   4.178   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      22.589   5.342   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      22.085   2.722   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.597   2.431   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      24.605   3.595   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      24.101   0.976   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.093  -0.188   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      21.581   0.103   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      21.077   1.558   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.597  -1.643   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.109  -1.934   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.613  -3.389   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.605  -4.553   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      25.109  -6.009   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      26.622  -6.300   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      27.630  -5.135   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      29.142  -5.427   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      30.150  -4.262   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      29.646  -2.807   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      29.646  -6.882   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      31.158  -7.173   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      28.638  -8.046   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      29.142  -9.501   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      27.126  -7.755   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      26.117  -8.919   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      23.093  -4.262   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      22.589  -2.807   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                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   33                                                  
CONECT   13   12   14   24                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17   22                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   16   23                                                  
CONECT   23   22                                                            
CONECT   24   13   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   33                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32   12   27                                                  
CONECT   34   31   35   51                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   50                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   48                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   39   49                                                  
CONECT   49   48                                                            
CONECT   50   37   51                                                       
CONECT   51   50   34                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₄O₁₄

Average Mass

712.7450 Da

Monoisotopic Mass

712.27311 Da

IUPAC Name

10-decyl-5-hydroxy-5'-methyl-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4,10-dihydrospiro[[1,2]dioxino[3,4-h]chromene-9,3'-oxolane]-2',4,4'-trione

Traditional Name

10-decyl-5-hydroxy-5'-methyl-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-10H-spiro[[1,2]dioxino[3,4-h]chromene-9,3'-oxolane]-2',4,4'-trione

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC1C2=C(OOC11C(=O)OC(C)C1=O)C=C(O)C1=C2OC(=CC1=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1

InChI Identifier

InChI=1S/C37H44O14/c1-3-4-5-6-7-8-9-10-11-22-28-26(50-51-37(22)34(44)19(2)46-36(37)45)17-24(40)29-23(39)16-25(48-33(28)29)20-12-14-21(15-13-20)47-35-32(43)31(42)30(41)27(18-38)49-35/h12-17,19,22,27,30-32,35,38,40-43H,3-11,18H2,1-2H3

InChI Key

ZJALRPNVJCQEOV-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
Machilus japonica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid-4p-o-glycoside
Flavonoid o-glycoside
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Fatty acyl glycoside
Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Pyran
Monocyclic benzene moiety
Fatty acyl
3-furanone
Gamma butyrolactone
Monosaccharide
Benzenoid
Ortho-dioxin
Oxane
Vinylogous acid
Oxolane
Heteroaromatic compound
Ketone
Secondary alcohol
Lactone
Carboxylic acid ester
Organoheterocyclic compound
Acetal
Polyol
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Primary alcohol
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	4.1	ALOGPS
logP	5.44	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.03	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	207.74 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	178.37 m³·mol⁻¹	ChemAxon
Polarizability	74.08 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

56660431

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10-decyl-5-hydroxy-5'-methyl-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-10h-spiro[[1,2]dioxino[3,4-h]chromene-9,3'-oxolane]-2',4,4'-trione (NP0327729)

MOL for NP0327729 (10-decyl-5-hydroxy-5'-methyl-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-10h-spiro[[1,2]dioxino[3,4-h]chromene-9,3'-oxolane]-2',4,4'-trione)

3D MOL for NP0327729 (10-decyl-5-hydroxy-5'-methyl-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-10h-spiro[[1,2]dioxino[3,4-h]chromene-9,3'-oxolane]-2',4,4'-trione)

3D SDF for NP0327729 (10-decyl-5-hydroxy-5'-methyl-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-10h-spiro[[1,2]dioxino[3,4-h]chromene-9,3'-oxolane]-2',4,4'-trione)

3D-SDF for NP0327729 (10-decyl-5-hydroxy-5'-methyl-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-10h-spiro[[1,2]dioxino[3,4-h]chromene-9,3'-oxolane]-2',4,4'-trione)

PDB for NP0327729 (10-decyl-5-hydroxy-5'-methyl-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-10h-spiro[[1,2]dioxino[3,4-h]chromene-9,3'-oxolane]-2',4,4'-trione)

3D PDB for NP0327729 (10-decyl-5-hydroxy-5'-methyl-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-10h-spiro[[1,2]dioxino[3,4-h]chromene-9,3'-oxolane]-2',4,4'-trione)

SMILES for NP0327729 (10-decyl-5-hydroxy-5'-methyl-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-10h-spiro[[1,2]dioxino[3,4-h]chromene-9,3'-oxolane]-2',4,4'-trione)

INCHI for NP0327729 (10-decyl-5-hydroxy-5'-methyl-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-10h-spiro[[1,2]dioxino[3,4-h]chromene-9,3'-oxolane]-2',4,4'-trione)

Structure for NP0327729 (10-decyl-5-hydroxy-5'-methyl-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-10h-spiro[[1,2]dioxino[3,4-h]chromene-9,3'-oxolane]-2',4,4'-trione)

3D Structure for NP0327729 (10-decyl-5-hydroxy-5'-methyl-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-10h-spiro[[1,2]dioxino[3,4-h]chromene-9,3'-oxolane]-2',4,4'-trione)