NP-MRD: Showing NP-Card for kadsuphilin F (NP0032755)

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Record Information

Version

2.0

Created at

2021-06-19 23:28:27 UTC

Updated at

2021-06-30 00:02:08 UTC

NP-MRD ID

NP0032755

Secondary Accession Numbers

None

Natural Product Identification

Common Name

kadsuphilin F

Provided By

JEOL Database JEOL Logo

Description

Kadsuphilin F 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. kadsuphilin F is found in Kadsura philippinensis. kadsuphilin F was first documented in 2007 (Shen, Y. -C., et al.). Based on a literature review very few articles have been published on Kadsuphilin F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101283D          

 69 73  0  0  0  0            999 V2000
    4.0099   -1.5724    2.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122   -1.5479    2.9071 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144   -0.9668    2.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7918    0.9097    0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    2.2758    0.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843    0.4089    1.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132    1.3458    2.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 69 73  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202101283D          

 69 73  0  0  0  0            999 V2000
    4.0099   -1.5724    2.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122   -1.5479    2.9071 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144   -0.9668    2.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9924   -1.8181    1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536   -1.3199    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467    0.0738    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918    0.9097    0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    2.2758    0.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843    0.4089    1.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132    1.3458    2.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    1.1349    4.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777    0.6820   -0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975    0.5302   -2.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322    1.2491   -3.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448    2.0272   -2.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708    2.1302   -1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0567    1.4791   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871    1.4828    1.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957    2.7661    1.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9624    2.9017   -0.9672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3806    3.2737   -2.2937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5418    2.7285   -3.3279 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114   -0.4313   -2.8445 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4735   -0.2848   -2.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6068   -0.6747   -2.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739   -1.2837   -3.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7902   -0.3141   -1.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7862    0.7983   -1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9265    1.1159   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    0.3302   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862   -0.7717   -1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9478   -1.0925   -2.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -1.9243   -2.9728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7486   -1.9706   -3.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309   -2.5777   -4.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1245   -1.9880   -0.5471 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5151    2.1097    4.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236    0.5029    4.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2938    2.7660    2.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4067    2.9214   -2.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3694    4.3669   -2.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000   -0.0631   -3.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9051    1.4303   -1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9188    1.9785    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9625    0.5828    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9847   -1.3766   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9670   -1.9474   -2.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988   -1.5574   -2.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0499   -2.9922   -3.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579   -2.2606   -4.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9878   -2.8793   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1968   -4.9213   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824   -4.6825   -2.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8154   -3.2208    0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.3887    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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 31 58  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032755

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C([H])C2=C1C1=C(OC([H])([H])[H])C3=C(OC([H])([H])O3)C([H])=C1[C@@]([H])(OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])[C@](O[H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]2([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H30O10/c1-14-22(30)16-11-18(34-3)24(35-4)23(31)20(16)21-17(12-19-25(26(21)36-5)38-13-37-19)27(29(14,2)33)39-28(32)15-9-7-6-8-10-15/h6-12,14,22,27,30-31,33H,13H2,1-5H3/t14-,22+,27-,29+/m1/s1

> <INCHI_KEY>
ZNOYYQHKAOUVRD-JYDASZCVSA-N

> <FORMULA>
C29H30O10

> <MOLECULAR_WEIGHT>
538.549

> <EXACT_MASS>
538.183897166

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
54.40351918739973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S,9R,10S,11R)-3,8,10-trihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-11-yl benzoate

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
3.565260062333332

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.502236355355262

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.338549772446052

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1670412834338633

> <JCHEM_POLAR_SURFACE_AREA>
133.14000000000001

> <JCHEM_REFRACTIVITY>
139.03930000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8S,9R,10S,11R)-3,8,10-trihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-11-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 69 73  0  0  0  0  0  0  0  0999 V2000
    4.0099   -1.5724    2.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122   -1.5479    2.9071 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144   -0.9668    2.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9924   -1.8181    1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536   -1.3199    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467    0.0738    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918    0.9097    0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    2.2758    0.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843    0.4089    1.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132    1.3458    2.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    1.1349    4.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777    0.6820   -0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975    0.5302   -2.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322    1.2491   -3.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448    2.0272   -2.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708    2.1302   -1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0567    1.4791   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871    1.4828    1.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957    2.7661    1.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9624    2.9017   -0.9672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3806    3.2737   -2.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418    2.7285   -3.3279 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114   -0.4313   -2.8445 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4735   -0.2848   -2.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6068   -0.6747   -2.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739   -1.2837   -3.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7902   -0.3141   -1.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7862    0.7983   -1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9265    1.1159   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    0.3302   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862   -0.7717   -1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9478   -1.0925   -2.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -1.9243   -2.9728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7486   -1.9706   -3.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309   -2.5777   -4.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974   -2.8140   -1.7045 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5279   -4.2783   -1.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617   -2.3482   -0.3834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1245   -1.9880   -0.5471 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9871   -2.0407    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327   -0.5650    2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622   -2.1721    2.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0979   -2.8921    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    2.6379    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    0.7172    4.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151    2.1097    4.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236    0.5029    4.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182    1.1685   -4.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498    3.5739    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6747    2.9425    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938    2.7660    2.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4067    2.9214   -2.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3694    4.3669   -2.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000   -0.0631   -3.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9051    1.4303   -1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9188    1.9785    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9625    0.5828    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9847   -1.3766   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9670   -1.9474   -2.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988   -1.5574   -2.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054   -1.4156   -4.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -2.9922   -3.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579   -2.2606   -4.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9878   -2.8793   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1968   -4.9213   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824   -4.6825   -2.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158   -4.3747   -2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8154   -3.2208    0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.3887    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
 13 14  2  0
 23 24  1  0
  3  4  2  0
 33 34  1  0
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 32 59  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       4.010  -1.572   2.307  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.712  -1.548   2.907  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.814  -0.967   2.053  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.992  -1.818   1.315  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.054  -1.320   0.381  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.047   0.074   0.181  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.792   0.910   0.957  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.762   2.276   0.768  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.684   0.409   1.915  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.413   1.346   2.606  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.386   1.135   4.019  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.978   0.682  -0.801  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.798   0.530  -2.211  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.632   1.249  -3.097  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.645   2.027  -2.584  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.871   2.130  -1.235  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.057   1.479  -0.323  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.287   1.483   1.032  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.596   2.766   1.569  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.962   2.902  -0.967  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.381   3.274  -2.294  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.542   2.728  -3.328  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.211  -0.431  -2.845  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.474  -0.285  -2.148  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.607  -0.675  -2.765  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.674  -1.284  -3.820  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.790  -0.314  -1.951  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.786   0.798  -1.102  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.926   1.116  -0.362  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.074   0.330  -0.475  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.086  -0.772  -1.330  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.948  -1.093  -2.072  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.311  -1.924  -2.973  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.749  -1.971  -3.531  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.431  -2.578  -4.046  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.097  -2.814  -1.704  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.528  -4.278  -1.960  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.762  -2.348  -0.383  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.124  -1.988  -0.547  0.00  0.00           O+0
HETATM   40  H   UNK     0       3.987  -2.041   1.316  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.433  -0.565   2.246  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.662  -2.172   2.949  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.098  -2.892   1.463  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.405   2.638   1.407  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.434   0.717   4.365  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.515   2.110   4.500  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.224   0.503   4.327  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.518   1.169  -4.175  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.050   3.574   1.068  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.675   2.942   1.536  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.294   2.766   2.620  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.407   2.921  -2.450  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.369   4.367  -2.372  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.400  -0.063  -3.864  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.905   1.430  -1.020  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.919   1.978   0.300  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.963   0.583   0.098  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.985  -1.377  -1.426  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.967  -1.947  -2.745  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.499  -1.557  -2.856  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.805  -1.416  -4.476  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.050  -2.992  -3.788  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.358  -2.261  -4.041  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.988  -2.879  -1.538  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.197  -4.921  -1.136  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.082  -4.683  -2.874  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.616  -4.375  -2.033  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.815  -3.221   0.282  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.365  -1.389   0.183  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    3    1                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5   43                                                  
CONECT    5    4    6   38                                                  
CONECT    6    5   12    7                                                  
CONECT    7    6    9    8                                                  
CONECT    8    7   44                                                       
CONECT    9    7   10    3                                                  
CONECT   10   11    9                                                       
CONECT   11   10   45   46   47                                             
CONECT   12   17    6   13                                                  
CONECT   13   14   23   12                                                  
CONECT   14   13   15   48                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   20                                                  
CONECT   17   12   16   18                                                  
CONECT   18   19   17                                                       
CONECT   19   18   49   50   51                                             
CONECT   20   21   16                                                       
CONECT   21   22   20   52   53                                             
CONECT   22   15   21                                                       
CONECT   23   24   13   33   54                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29   55                                                  
CONECT   29   28   30   56                                                  
CONECT   30   29   31   57                                                  
CONECT   31   30   32   58                                                  
CONECT   32   31   27   59                                                  
CONECT   33   34   23   36   35                                             
CONECT   34   33   60   61   62                                             
CONECT   35   33   63                                                       
CONECT   36   37   38   33   64                                             
CONECT   37   36   65   66   67                                             
CONECT   38   39    5   36   68                                             
CONECT   39   38   69                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    4                                                            
CONECT   44    8                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   14                                                            
CONECT   49   19                                                            
CONECT   50   19                                                            
CONECT   51   19                                                            
CONECT   52   21                                                            
CONECT   53   21                                                            
CONECT   54   23                                                            
CONECT   55   28                                                            
CONECT   56   29                                                            
CONECT   57   30                                                            
CONECT   58   31                                                            
CONECT   59   32                                                            
CONECT   60   34                                                            
CONECT   61   34                                                            
CONECT   62   34                                                            
CONECT   63   35                                                            
CONECT   64   36                                                            
CONECT   65   37                                                            
CONECT   66   37                                                            
CONECT   67   37                                                            
CONECT   68   38                                                            
CONECT   69   39                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  146    0
END

RDKit          3D

69 73  0  0  0  0  0  0  0  0999 V2000
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  1 42  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 21 52  1  0
 21 53  1  0
 11 45  1  0
 11 46  1  0
 11 47  1  0
 35 63  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
 32 59  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₀O₁₀

Average Mass

538.5490 Da

Monoisotopic Mass

538.18390 Da

IUPAC Name

(8S,9R,10S,11R)-3,8,10-trihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-11-yl benzoate

Traditional Name

(8S,9R,10S,11R)-3,8,10-trihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-11-yl benzoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C([H])C2=C1C1=C(OC([H])([H])[H])C3=C(OC([H])([H])O3)C([H])=C1[C@@]([H])(OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])[C@](O[H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]2([H])O[H]

InChI Identifier

InChI=1S/C29H30O10/c1-14-22(30)16-11-18(34-3)24(35-4)23(31)20(16)21-17(12-19-25(26(21)36-5)38-13-37-19)27(29(14,2)33)39-28(32)15-9-7-6-8-10-15/h6-12,14,22,27,30-31,33H,13H2,1-5H3/t14-,22+,27-,29+/m1/s1

InChI Key

ZNOYYQHKAOUVRD-JYDASZCVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Kadsura philippinensis	JEOL database	Shen, Y. -C., et al, Chem. Pharm. Bull. 55, 280 (2007)

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
Benzoate ester
Benzodioxole
Benzoic acid or derivatives
Anisole
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Ether
Polyol
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	2.93	ALOGPS
logP	3.57	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.34	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	133.14 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	139.04 m³·mol⁻¹	ChemAxon
Polarizability	54.4 Å³	ChemAxon
Number of Rings	5	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

102155783

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shen, Y. -C., et al. (2007). Shen, Y. -C., et al, Chem. Pharm. Bull. 55, 280 (2007). Chem. Pharm. Bull..

Showing NP-Card for kadsuphilin F (NP0032755)

MOL for NP0032755 (kadsuphilin F)

3D MOL for NP0032755 (kadsuphilin F)

3D SDF for NP0032755 (kadsuphilin F)

3D-SDF for NP0032755 (kadsuphilin F)

PDB for NP0032755 (kadsuphilin F)

3D PDB for NP0032755 (kadsuphilin F)

SMILES for NP0032755 (kadsuphilin F)

INCHI for NP0032755 (kadsuphilin F)

Structure for NP0032755 (kadsuphilin F)

3D Structure for NP0032755 (kadsuphilin F)