NP-MRD: Showing NP-Card for Stenophyllanin A (NP0056479)

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Record Information

Version

2.0

Created at

2022-04-28 02:15:22 UTC

Updated at

2022-04-28 02:15:23 UTC

NP-MRD ID

NP0056479

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Stenophyllanin A

Description

(10R,11R)-10-[(14R,15S,19R)-19-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]Nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-11-yl 3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. Stenophyllanin A is found in Cowania mexicana and Quercus stenophylla. Based on a literature review very few articles have been published on (10R,11R)-10-[(14R,15S,19R)-19-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]Nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-11-yl 3,4,5-trihydroxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282204152D          

 87 97  0  0  1  0            999 V2000
    0.0512   -1.3528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5173   -0.6721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0138   -0.0185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7766   -0.3328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4302    0.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930   -0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774   -0.5611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7374    1.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9746    1.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5288    0.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519    0.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859   -0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893   -1.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2777   -0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9803    0.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    0.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315    1.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2084    2.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599    1.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061   -0.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3210    0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491    2.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    0.7993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3910    1.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7651    0.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858   -1.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322   -1.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3413   -2.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041   -2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577   -2.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486   -1.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022   -0.9615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649   -1.2758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.9369   -2.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7185   -0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813   -1.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1349   -0.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257    0.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2630    0.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6094    0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6793    0.7379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8977   -0.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133   -3.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306   -1.3397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472   -1.2641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4934   -0.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6081    0.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3142   -1.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1651   -1.0518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0382   -1.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281   -2.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -2.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1260   -3.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772   -4.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4009   -4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7735   -3.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224   -2.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6569   -4.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4238   -2.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  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  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  2 15  1  1  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 17 22  1  0  0  0  0
 10 23  2  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  3 26  1  1  0  0  0
  9 27  1  0  0  0  0
  8 28  1  0  0  0  0
  4 29  1  6  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
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 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 36 37  1  0  0  0  0
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 30 49  1  0  0  0  0
  1 50  1  0  0  0  0
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M  END

     RDKit          3D

127137  0  0  0  0  0  0  0  0999 V2000
    1.2209    2.1250    2.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    2.5187    1.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166    1.5006    0.5430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    0.1527    0.7522 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3396   -0.5110    1.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783   -1.7476    2.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9765   -2.7589    2.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200   -3.1213    3.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7424   -3.4073    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221   -3.0514    1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0024   -3.4466    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3469   -3.0709    0.2441 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6523   -5.3172    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565   -6.6690   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694   -7.4849   -0.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0997   -8.5376   -0.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261   -6.3400   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632   -6.9249   -0.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421   -3.0340    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519   -3.0432    1.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633   -1.9625   -0.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336   -0.6701   -0.4619 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5638   -0.1590   -1.1311 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8091    1.0467   -1.6759 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9292    5.8241   -5.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282204152D          

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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  2 15  1  1  0  0  0
 12 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 10 23  2  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  3 26  1  1  0  0  0
  9 27  1  0  0  0  0
  8 28  1  0  0  0  0
  4 29  1  6  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  6  0  0  0
 36 40  1  6  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 43 46  1  0  0  0  0
 42 47  1  0  0  0  0
 32 48  1  0  0  0  0
 30 49  1  0  0  0  0
  1 50  1  0  0  0  0
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 56 62  1  0  0  0  0
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 85 87  1  0  0  0  0
  1 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0056479

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C([C@@H]1[C@@H]3OC(=O)C4=C(C(O)=C(O)C(O)=C14)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]3[C@@H]1OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OC[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C56H40O31/c57-18-2-1-12(3-20(18)59)47-27(66)6-14-19(58)10-21(60)32(48(14)84-47)35-34-36-33(44(74)46(76)45(34)75)31-17(9-26(65)40(70)43(31)73)55(80)87-51(50(35)86-56(36)81)49-28(83-52(77)13-4-22(61)37(67)23(62)5-13)11-82-53(78)15-7-24(63)38(68)41(71)29(15)30-16(54(79)85-49)8-25(64)39(69)42(30)72/h1-5,7-10,27-28,35,47,49-51,57-76H,6,11H2/t27-,28-,35+,47-,49-,50+,51+/m1/s1

> <INCHI_KEY>
MRRHAYNXHYEUOD-JBDCOYCNSA-N

> <FORMULA>
C56H40O31

> <MOLECULAR_WEIGHT>
1208.905

> <EXACT_MASS>
1208.155354508

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
105.64537146642468

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10R,11R)-10-[(14R,15S,19R)-19-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6(11),7,9-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-11-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
4.791588178333333

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.671934837664399

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.233053558824286

> <JCHEM_PKA_STRONGEST_BASIC>
-6.1733819448804015

> <JCHEM_POLAR_SURFACE_AREA>
545.3300000000002

> <JCHEM_REFRACTIVITY>
284.90909999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10R,11R)-10-[(14R,15S,19R)-19-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6(11),7,9-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-11-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       0.096  -2.525   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.966  -1.255   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.026  -0.035   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.450  -0.621   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.670   0.318   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.094  -0.268   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.303  -1.148   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.314   0.671   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.110   2.198   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.686   2.785   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.720   1.638   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.764   0.098   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.894  -1.173   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.833  -2.393   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.443  -1.689   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.118  -0.634   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.430   0.173   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.387   1.712   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.032   2.445   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.989   3.984   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.698   2.519   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.785  -0.560   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.466   1.845   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.042   2.432   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.838   3.958   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.178   1.492   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.330   3.138   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       7.028   0.709   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.653  -2.148   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.433  -3.087   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.637  -4.614   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.061  -5.201   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.281  -4.261   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.077  -2.734   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.297  -1.795   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.721  -2.382   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.925  -3.908   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.705  -4.848   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.349  -4.495   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.941  -1.442   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.365  -2.029   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.585  -1.089   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.381   0.438   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.958   1.024   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.737   0.085   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      10.601   1.377   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      11.009  -1.676   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.265  -6.727   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -0.990  -2.501   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.581  -2.360   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -0.921  -0.969   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.796   0.299   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.135   1.690   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -3.331   0.175   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -3.991  -1.216   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -5.526  -1.339   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.401  -0.072   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -5.740   1.319   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -4.205   1.443   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -6.615   2.587   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -7.936  -0.195   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -6.187  -2.731   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -2.668  -1.268   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -4.042  -1.963   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -3.805  -3.485   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -2.292  -3.776   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -4.664  -4.935   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -3.969  -6.309   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -4.811  -7.598   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -6.348  -7.513   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -7.044  -6.139   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -6.202  -4.850   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -8.582  -6.055   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -7.191  -8.803   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -4.265  -9.130   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      -2.431  -6.393   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -1.057  -5.698   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       0.232  -6.540   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       0.148  -8.078   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -1.226  -8.773   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -2.516  -7.931   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      -3.890  -8.626   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      -1.311 -10.311   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       1.437  -8.920   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      -1.589  -5.104   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      -3.102  -4.819   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0       0.791  -3.899   0.000  0.00  0.00           O+0
CONECT    1    2   50   87                                                  
CONECT    2    1    3   15                                                  
CONECT    3    2    4   26                                                  
CONECT    4    3    5   29                                                  
CONECT    5    4    6   23                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   28                                                  
CONECT    9    8   10   27                                                  
CONECT   10    9   11   23                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    2                                                       
CONECT   16   12   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   11   20                                                  
CONECT   20   19                                                            
CONECT   21   18                                                            
CONECT   22   17                                                            
CONECT   23   10    5   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    3                                                       
CONECT   27    9                                                            
CONECT   28    8                                                            
CONECT   29    4   30   34                                                  
CONECT   30   29   31   49                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   48                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   29   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   33                                                       
CONECT   39   37                                                            
CONECT   40   36   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
CONECT   46   43                                                            
CONECT   47   42                                                            
CONECT   48   32                                                            
CONECT   49   30                                                            
CONECT   50    1   51   63                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   62                                                  
CONECT   57   56   58   61                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58   54                                                       
CONECT   60   58                                                            
CONECT   61   57                                                            
CONECT   62   56                                                            
CONECT   63   50   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68   72                                                  
CONECT   68   67   69   76                                                  
CONECT   69   68   70   75                                                  
CONECT   70   69   71   74                                                  
CONECT   71   70   72   73                                                  
CONECT   72   71   67                                                       
CONECT   73   71                                                            
CONECT   74   70                                                            
CONECT   75   69                                                            
CONECT   76   68   77   81                                                  
CONECT   77   76   78   85                                                  
CONECT   78   77   79                                                       
CONECT   79   78   80   84                                                  
CONECT   80   79   81   83                                                  
CONECT   81   80   76   82                                                  
CONECT   82   81                                                            
CONECT   83   80                                                            
CONECT   84   79                                                            
CONECT   85   77   86   87                                                  
CONECT   86   85                                                            
CONECT   87   85    1                                                       
MASTER        0    0    0    0    0    0    0    0   87    0  194    0
END

View in JSmol

Synonyms

Value	Source
(10R,11R)-10-[(14R,15S,19R)-19-[(2R,3R)-2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0,.0,]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0,]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₅₆H₄₀O₃₁

Average Mass

1208.9050 Da

Monoisotopic Mass

1208.15535 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C([C@@H]1[C@@H]3OC(=O)C4=C(C(O)=C(O)C(O)=C14)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]3[C@@H]1OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OC[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2O

InChI Identifier

InChI=1S/C56H40O31/c57-18-2-1-12(3-20(18)59)47-27(66)6-14-19(58)10-21(60)32(48(14)84-47)35-34-36-33(44(74)46(76)45(34)75)31-17(9-26(65)40(70)43(31)73)55(80)87-51(50(35)86-56(36)81)49-28(83-52(77)13-4-22(61)37(67)23(62)5-13)11-82-53(78)15-7-24(63)38(68)41(71)29(15)30-16(54(79)85-49)8-25(64)39(69)42(30)72/h1-5,7-10,27-28,35,47,49-51,57-76H,6,11H2/t27-,28-,35+,47-,49-,50+,51+/m1/s1

InChI Key

MRRHAYNXHYEUOD-JBDCOYCNSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Cowania mexicana	Plant	KNApSAcK
Quercus stenophylla	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Complex tannins

Direct Parent

Complex tannins

Alternative Parents

Substituents

Complex tannin
Catechin
Hydroxyflavonoid
Flavan-3-ol
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3-hydroxyflavonoid
3'-hydroxyflavonoid
Pentacarboxylic acid or derivatives
Flavan
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
2-benzopyran
1-benzopyran
Isochromane
Benzopyran
Chromane
Benzoate ester
Pyrogallol derivative
Benzoic acid or derivatives
Benzenetriol
Catechol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	3.51	ALOGPS
logP	4.79	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	7.23	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	20	ChemAxon
Polar Surface Area	545.33 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	284.91 m³·mol⁻¹	ChemAxon
Polarizability	105.65 Å³	ChemAxon
Number of Rings	11	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

163193408

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Stenophyllanin A (NP0056479)

MOL for NP0056479 (Stenophyllanin A)

3D MOL for NP0056479 (Stenophyllanin A)

3D SDF for NP0056479 (Stenophyllanin A)

3D-SDF for NP0056479 (Stenophyllanin A)

PDB for NP0056479 (Stenophyllanin A)

3D PDB for NP0056479 (Stenophyllanin A)

SMILES for NP0056479 (Stenophyllanin A)

INCHI for NP0056479 (Stenophyllanin A)

Structure for NP0056479 (Stenophyllanin A)

3D Structure for NP0056479 (Stenophyllanin A)