NP-MRD: Showing NP-Card for 1-{10,12-dihydroxy-3-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]-6-{[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]methyl}-5,7-dioxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-9-yl}-3-methylbutan-1-one (NP0281212)

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Record Information

Version

2.0

Created at

2022-09-09 07:25:17 UTC

Updated at

2022-09-09 07:25:17 UTC

NP-MRD ID

NP0281212

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-{10,12-dihydroxy-3-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]-6-{[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]methyl}-5,7-dioxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-9-yl}-3-methylbutan-1-one

Description

1-{10,12-Dihydroxy-3-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]-6-{[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]methyl}-5,7-dioxatricyclo[6.4.0.0²,⁶]Dodeca-1(12),8,10-trien-9-yl}-3-methylbutan-1-one belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. 1-{10,12-dihydroxy-3-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]-6-{[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]methyl}-5,7-dioxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-9-yl}-3-methylbutan-1-one is found in Lysidice rhodostegia. 1-{10,12-Dihydroxy-3-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]-6-{[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]methyl}-5,7-dioxatricyclo[6.4.0.0²,⁶]Dodeca-1(12),8,10-trien-9-yl}-3-methylbutan-1-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251508212D          

 51 55  0  0  0  0            999 V2000
    7.7438    0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9336    0.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3937    0.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5835    0.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3132    0.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0437    1.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140    2.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1242    2.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7742    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640    2.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242    3.3266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937    1.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8835    1.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9631    0.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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  7 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END

     RDKit          3D

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 16 17  1  0
 17 18  1  0
 18 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 25 32  2  0
 32 33  1  0
 39 41  1  0
 32 19  1  0
 35 48  1  0
 34 15  1  0
 11 13  1  0
 46 89  1  0
 46 90  1  0
 46 91  1  0
 45 88  1  0
 47 92  1  0
 47 93  1  0
 47 94  1  0
 44 86  1  0
 44 87  1  0
 14 64  1  0
 14 65  1  0
 51 95  1  0
  4 59  1  0
  4 60  1  0
  2 55  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  3 56  1  0
  3 57  1  0
  3 58  1  0
  9 61  1  0
 10 62  1  0
 12 63  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  1
 34 82  1  1
 37 83  1  0
 38 84  1  0
 40 85  1  0
 21 69  1  0
 22 70  1  0
 24 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
 31 80  1  0
 33 81  1  0
M  END


  Mrv1533004251508212D          

 51 55  0  0  0  0            999 V2000
    7.7438    0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9336    0.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6632   -0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3937    0.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5835    0.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3132    0.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0437    1.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140    2.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1242    2.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7742    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640    2.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242    3.3266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937    1.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8835    1.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    0.9720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774    0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933   -1.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    0.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924    0.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356    1.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996    2.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    2.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107    3.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432    3.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785    1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554    1.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842   -1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904   -1.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4129   -1.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742   -2.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9517   -2.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354   -3.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -2.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230   -2.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8168   -2.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068   -3.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -3.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7681   -4.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0781   -3.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618   -1.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556   -1.0858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335    1.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631    0.5200    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 26 33  2  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  0  0  0  0
 15 34  1  0  0  0  0
 18 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 41 48  2  0  0  0  0
 35 48  1  0  0  0  0
 48 49  1  0  0  0  0
 13 50  2  0  0  0  0
  7 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0281212

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)C1=C2OC3(CC4=C(O)C(C(=O)CC(C)C)=C(O)C=C4O)OCC(C3C2=C(O)C=C1O)C1=C(O)C=C(O)C(C(=O)CC(C)C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H44O13/c1-15(2)7-21(40)30-25(44)10-20(39)18(35(30)48)13-38-34(33-28(47)12-27(46)32(37(33)51-38)23(42)9-17(5)6)19(14-50-38)29-24(43)11-26(45)31(36(29)49)22(41)8-16(3)4/h10-12,15-17,19,34,39,43-49H,7-9,13-14H2,1-6H3

> <INCHI_KEY>
AGESONJCHQVONG-UHFFFAOYSA-N

> <FORMULA>
C38H44O13

> <MOLECULAR_WEIGHT>
708.757

> <EXACT_MASS>
708.278191477

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
74.1244924446964

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{10,12-dihydroxy-3-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]-6-{[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]methyl}-5,7-dioxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-9-yl}-3-methylbutan-1-one

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
9.219762262000001

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.109442092692037

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.629306568941045

> <JCHEM_PKA_STRONGEST_BASIC>
-4.381857858217569

> <JCHEM_POLAR_SURFACE_AREA>
231.50999999999996

> <JCHEM_REFRACTIVITY>
186.94440000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{10,12-dihydroxy-3-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]-6-{[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]methyl}-5,7-dioxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-9-yl}-3-methylbutan-1-one

> <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      14.455   0.968   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.943   0.677   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.438  -0.778   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.935   1.842   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.423   1.552   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.918   0.097   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.415   2.716   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.920   4.171   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.432   4.461   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.912   5.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.399   5.045   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.392   6.210   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.895   3.590   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.382   3.300   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.878   1.845   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.417   1.814   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.864   0.341   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.601  -0.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.373   0.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.833   0.420   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.781  -0.704   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.228  -2.177   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.281  -0.354   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.166   1.120   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.666   1.470   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.887   2.244   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.440   3.717   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.493   4.841   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.060   4.067   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.507   5.541   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.007   5.891   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.454   6.665   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.387   1.894   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.650   2.774   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.571  -2.079   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.889  -2.876   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.237  -2.132   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.858  -4.415   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.510  -5.159   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.479  -6.699   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.192  -4.363   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.843  -5.106   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.525  -4.310   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.813  -6.646   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.464  -7.390   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.434  -8.929   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.146  -6.593   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.222  -2.823   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.904  -2.027   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       7.903   2.426   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       7.398   0.971   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   50                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   50                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   19   34                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   35                                                  
CONECT   19   18   15   20                                                  
CONECT   20   19   21   33                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   33                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   26   20   34                                                  
CONECT   34   33   15                                                       
CONECT   35   18   36   48                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   48                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   41   35   49                                                  
CONECT   49   48                                                            
CONECT   50   13    7   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₄O₁₃

Average Mass

708.7570 Da

Monoisotopic Mass

708.27819 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)C1=C2OC3(CC4=C(O)C(C(=O)CC(C)C)=C(O)C=C4O)OCC(C3C2=C(O)C=C1O)C1=C(O)C=C(O)C(C(=O)CC(C)C)=C1O

InChI Identifier

InChI=1S/C38H44O13/c1-15(2)7-21(40)30-25(44)10-20(39)18(35(30)48)13-38-34(33-28(47)12-27(46)32(37(33)51-38)23(42)9-17(5)6)19(14-50-38)29-24(43)11-26(45)31(36(29)49)22(41)8-16(3)4/h10-12,15-17,19,34,39,43-49H,7-9,13-14H2,1-6H3

InChI Key

AGESONJCHQVONG-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
Lysidice rhodostegia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Lignans, neolignans and related compounds

Alternative Parents

Substituents

Neolignan skeleton
Alkyl-phenylketone
Acylphloroglucinol derivative
Butyrophenone
Benzenetriol
Phloroglucinol derivative
Coumaran
Phenylketone
Benzoyl
Aryl alkyl ketone
Aryl ketone
Ketal
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Oxolane
Ketone
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Organooxygen compound
Organic oxygen compound
Organic oxide
Aldehyde
Hydrocarbon derivative
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	4.22	ALOGPS
logP	9.22	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	7.63	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	231.51 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	186.94 m³·mol⁻¹	ChemAxon
Polarizability	74.12 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

75220760

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-{10,12-dihydroxy-3-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]-6-{[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]methyl}-5,7-dioxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-9-yl}-3-methylbutan-1-one (NP0281212)

MOL for NP0281212 (1-{10,12-dihydroxy-3-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]-6-{[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]methyl}-5,7-dioxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-9-yl}-3-methylbutan-1-one)

3D MOL for NP0281212 (1-{10,12-dihydroxy-3-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]-6-{[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]methyl}-5,7-dioxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-9-yl}-3-methylbutan-1-one)

3D SDF for NP0281212 (1-{10,12-dihydroxy-3-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]-6-{[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]methyl}-5,7-dioxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-9-yl}-3-methylbutan-1-one)

3D-SDF for NP0281212 (1-{10,12-dihydroxy-3-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]-6-{[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]methyl}-5,7-dioxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-9-yl}-3-methylbutan-1-one)

PDB for NP0281212 (1-{10,12-dihydroxy-3-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]-6-{[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]methyl}-5,7-dioxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-9-yl}-3-methylbutan-1-one)

3D PDB for NP0281212 (1-{10,12-dihydroxy-3-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]-6-{[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]methyl}-5,7-dioxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-9-yl}-3-methylbutan-1-one)

SMILES for NP0281212 (1-{10,12-dihydroxy-3-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]-6-{[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]methyl}-5,7-dioxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-9-yl}-3-methylbutan-1-one)

INCHI for NP0281212 (1-{10,12-dihydroxy-3-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]-6-{[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]methyl}-5,7-dioxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-9-yl}-3-methylbutan-1-one)

Structure for NP0281212 (1-{10,12-dihydroxy-3-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]-6-{[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]methyl}-5,7-dioxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-9-yl}-3-methylbutan-1-one)

3D Structure for NP0281212 (1-{10,12-dihydroxy-3-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]-6-{[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]methyl}-5,7-dioxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-9-yl}-3-methylbutan-1-one)