NP-MRD: Showing NP-Card for 11-(acetyloxy)-3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl 2-methylbut-2-enoate (NP0292101)

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Record Information

Version

2.0

Created at

2022-09-09 23:28:19 UTC

Updated at

2022-09-09 23:28:19 UTC

NP-MRD ID

NP0292101

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-(acetyloxy)-3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl 2-methylbut-2-enoate

Description

11-(Acetyloxy)-3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]Nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl 2-methylbut-2-enoate belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. 11-(acetyloxy)-3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl 2-methylbut-2-enoate is found in Kadsura philippinensis. 11-(Acetyloxy)-3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]Nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl 2-methylbut-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004171502532D          

 40 43  0  0  0  0            999 V2000
   -1.1457   -1.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295   -2.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832   -1.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796   -0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752    0.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0432    0.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371    1.8447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1806    1.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    0.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -0.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    2.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846    1.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810    1.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    1.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806    1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847    2.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6968    0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3491    1.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2379    2.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4743    2.4819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902    2.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138    0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7388    0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545   -0.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9622   -0.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0520   -1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998   -1.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451   -1.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201   -1.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107   -2.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263   -2.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045   -0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7085   -0.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7121   -1.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668   -2.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995   -2.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031   -2.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904   -3.3634    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  2  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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 10 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  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  2  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
  5 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
  3 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END


  Mrv1533004171502532D          

 40 43  0  0  0  0            999 V2000
   -1.1457   -1.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295   -2.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832   -1.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796   -0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752    0.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0432    0.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371    1.8447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1806    1.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    0.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -0.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    2.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846    1.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810    1.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    1.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806    1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847    2.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6968    0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3491    1.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2379    2.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4743    2.4819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902    2.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138    0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7388    0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545   -0.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9622   -0.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0520   -1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998   -1.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451   -1.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201   -1.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107   -2.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263   -2.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045   -0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7085   -0.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7121   -1.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668   -2.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995   -2.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031   -2.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904   -3.3634    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  2  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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 10 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  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  2  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
  5 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
  3 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0292101

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C(O)=C1OC)C1=C(OC)C3=C(OCO3)C=C1C(OC(C)=O)C(C)C(C)(O)C2OC(=O)C(C)=CC

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O11/c1-9-13(2)28(32)40-27-17-11-18(34-6)24(35-7)22(31)20(17)21-16(10-19-25(26(21)36-8)38-12-37-19)23(39-15(4)30)14(3)29(27,5)33/h9-11,14,23,27,31,33H,12H2,1-8H3

> <INCHI_KEY>
ZHZVNQFAMMCAJH-UHFFFAOYSA-N

> <FORMULA>
C29H34O11

> <MOLECULAR_WEIGHT>
558.58

> <EXACT_MASS>
558.210111915

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
56.51881584759949

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-(acetyloxy)-3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-8-yl 2-methylbut-2-enoate

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.7240228586666673

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.602702073872923

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.332957957578934

> <JCHEM_PKA_STRONGEST_BASIC>
-3.416491341997191

> <JCHEM_POLAR_SURFACE_AREA>
139.21

> <JCHEM_REFRACTIVITY>
142.1986

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-(acetyloxy)-3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-8-yl 2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -2.139  -3.210   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.802  -3.974   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.529  -3.198   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.522  -1.658   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.852  -0.883   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.447   0.603   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.081   0.797   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.676   2.218   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.256   3.443   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.204   2.412   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.136   1.186   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.540  -0.234   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.799   3.832   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.211   1.940   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.205   3.480   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.722   2.332   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.697   2.345   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.891   3.873   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.034   1.581   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.252   2.524   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.044   4.050   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.619   4.633   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.262   4.993   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.439   0.095   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.979   0.102   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.755  -1.228   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.263  -1.542   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.430  -3.073   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.026  -3.705   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.991  -2.565   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.451  -2.572   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.687  -3.909   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.463  -5.239   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.675  -1.242   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.189  -1.647   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.196  -3.187   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.231  -4.327   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.866  -3.963   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.872  -5.503   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.542  -6.278   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   38                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   35                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10                                                            
CONECT   14    6   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25   34                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   26   31                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   24   35                                                  
CONECT   35   34    5   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36    3   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Value	Source
11-(Acetyloxy)-3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0,.0,]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl 2-methylbut-2-enoic acid	Generator
11-(Acetyloxy)-3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl 2-methylbut-2-enoic acid	Generator

Chemical Formula

C₂₉H₃₄O₁₁

Average Mass

558.5800 Da

Monoisotopic Mass

558.21011 Da

IUPAC Name

11-(acetyloxy)-3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-8-yl 2-methylbut-2-enoate

Traditional Name

11-(acetyloxy)-3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-8-yl 2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C(O)=C1OC)C1=C(OC)C3=C(OCO3)C=C1C(OC(C)=O)C(C)C(C)(O)C2OC(=O)C(C)=CC

InChI Identifier

InChI=1S/C29H34O11/c1-9-13(2)28(32)40-27-17-11-18(34-6)24(35-7)22(31)20(17)21-16(10-19-25(26(21)36-8)38-12-37-19)23(39-15(4)30)14(3)29(27,5)33/h9-11,14,23,27,31,33H,12H2,1-8H3

InChI Key

ZHZVNQFAMMCAJH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Kadsura philippinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Dibenzocyclooctane lignan
Benzodioxole
Anisole
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Fatty acid ester
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Ether
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
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	3.77	ALOGPS
logP	3.72	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.33	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	139.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	142.2 m³·mol⁻¹	ChemAxon
Polarizability	56.52 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

72977162

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11-(acetyloxy)-3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl 2-methylbut-2-enoate (NP0292101)

MOL for NP0292101 (11-(acetyloxy)-3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl 2-methylbut-2-enoate)

3D MOL for NP0292101 (11-(acetyloxy)-3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl 2-methylbut-2-enoate)

3D SDF for NP0292101 (11-(acetyloxy)-3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl 2-methylbut-2-enoate)

3D-SDF for NP0292101 (11-(acetyloxy)-3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl 2-methylbut-2-enoate)

PDB for NP0292101 (11-(acetyloxy)-3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl 2-methylbut-2-enoate)

3D PDB for NP0292101 (11-(acetyloxy)-3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl 2-methylbut-2-enoate)

SMILES for NP0292101 (11-(acetyloxy)-3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl 2-methylbut-2-enoate)

INCHI for NP0292101 (11-(acetyloxy)-3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl 2-methylbut-2-enoate)

Structure for NP0292101 (11-(acetyloxy)-3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl 2-methylbut-2-enoate)

3D Structure for NP0292101 (11-(acetyloxy)-3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl 2-methylbut-2-enoate)