NP-MRD: Showing NP-Card for Anigopreissin A 4a-O-alpha-D-glucopyranoside (NP0030853)

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Record Information

Version

2.0

Created at

2021-06-19 22:05:57 UTC

Updated at

2021-06-29 23:59:05 UTC

NP-MRD ID

NP0030853

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Anigopreissin A 4a-O-alpha-D-glucopyranoside

Provided By

JEOL Database JEOL Logo

Description

Anigopreissin A-4a-O-beta-D-glucopyranoside belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Anigopreissin A 4a-O-alpha-D-glucopyranoside is found in Anigozanthos preissii. Anigopreissin A 4a-O-alpha-D-glucopyranoside was first documented in 2003 (Schneider, B.). Based on a literature review very few articles have been published on Anigopreissin A-4a-O-beta-D-glucopyranoside.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100053D          

 75 80  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 25 15  2  0
 20 21  2  0
 44  3  1  0
 21 23  1  0
 15 14  1  0
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  5  6  1  0
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  2 47  1  0
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 39 69  1  0
 38 68  1  0
 31 63  1  0
 34 65  1  0
 37 67  1  0
 33 64  1  0
 36 66  1  0
M  END


  Mrv1652306202100053D          

 75 80  0  0  0  0            999 V2000
   -4.5961    2.8107    0.8031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3254    4.0333    1.0176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3970    5.0498    1.6895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2063    5.0930    0.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    5.9026    1.4719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9691    5.8739    0.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6126    4.5757    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118    4.0876   -0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.7369   -1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393    1.8734   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    0.4424   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212   -0.1179    0.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240   -1.4359   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053   -2.3484    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9380   -3.6799   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715   -4.6567    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964   -5.8962    0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245   -6.8761    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8875   -6.5112    1.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8270   -7.4777    2.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6018   -8.8120    1.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5444   -9.7211    2.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4480   -9.1995    1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086   -8.2308    0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338   -4.0416   -0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1307   -3.0927   -1.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024   -3.4753   -2.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120   -1.7520   -0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212   -0.5278   -1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820   -0.2807   -1.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142   -0.6210   -3.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186   -0.3853   -3.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799   -0.7123   -5.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3930    0.1932   -3.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2600    0.5356   -1.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3352    1.1094   -1.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696    0.2961   -1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320    2.4037    1.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995    3.7531    1.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636    7.3628    1.5340 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.9722    7.4315    2.3277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5155    8.7602    2.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0152    6.4460    1.7845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1554    6.4428    2.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7092    3.1132    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1911    4.7407   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9979   -4.3079    0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687   -6.2397    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0718   -5.4751    2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7279   -7.1890    2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2547  -10.6043    1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604  -10.2402    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083   -8.5434    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332   -5.0701   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -4.4430   -2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780   -1.0729   -3.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808   -1.1750   -5.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3271    0.3760   -3.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0546    1.5190   -0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901    0.5446   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999    1.7555    1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966    4.1405    2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193    7.7605    0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    8.0954    1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7841    7.2321    3.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3499    6.7852    0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3862    7.3859    2.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0  0
  2  1  1  0  0  0  0
 17 18  1  0  0  0  0
  5 40  1  0  0  0  0
 11 10  1  0  0  0  0
 28 26  2  0  0  0  0
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 29 30  1  0  0  0  0
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 18 19  2  0  0  0  0
 42 44  1  0  0  0  0
 19 20  1  0  0  0  0
 25 15  2  0  0  0  0
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 21 22  1  0  0  0  0
 28 13  1  0  0  0  0
 10  9  1  0  0  0  0
  3  4  1  0  0  0  0
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  4  5  1  0  0  0  0
  8  7  1  0  0  0  0
 44 45  1  0  0  0  0
  7 39  2  0  0  0  0
 42 43  1  0  0  0  0
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 35 36  1  0  0  0  0
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 41 71  1  0  0  0  0
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  3 49  1  1  0  0  0
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 22 58  1  0  0  0  0
  9 52  1  0  0  0  0
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 39 69  1  0  0  0  0
 38 68  1  0  0  0  0
 31 63  1  0  0  0  0
 34 65  1  0  0  0  0
 37 67  1  0  0  0  0
 33 64  1  0  0  0  0
 36 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030853

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C2=C([H])C(O[H])=C3C(OC(=C3C3=C([H])C(O[H])=C([H])C(O[H])=C3[H])C3=C([H])C([H])=C(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C([H])=C3[H])=C2[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H30O11/c35-16-27-30(40)31(41)32(42)34(45-27)43-24-9-5-19(6-10-24)33-28(20-13-22(37)15-23(38)14-20)29-25(39)11-18(12-26(29)44-33)2-1-17-3-7-21(36)8-4-17/h1-15,27,30-32,34-42H,16H2/b2-1+/t27-,30-,31+,32-,34-/m1/s1

> <INCHI_KEY>
BTVDGMUSPORWED-MMNRRLNTSA-N

> <FORMULA>
C34H30O11

> <MOLECULAR_WEIGHT>
614.603

> <EXACT_MASS>
614.178811786

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
65.8382719578811

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{4-[3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-1-benzofuran-2-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.9007673979999997

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.710845117595678

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.535824914400932

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686506

> <JCHEM_POLAR_SURFACE_AREA>
193.43999999999997

> <JCHEM_REFRACTIVITY>
162.5527

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{4-[3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-1-benzofuran-2-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 80  0  0  0  0  0  0  0  0999 V2000
   -4.5961    2.8107    0.8031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3254    4.0333    1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3970    5.0498    1.6895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2063    5.0930    0.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    5.9026    1.4719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9691    5.8739    0.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6126    4.5757    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118    4.0876   -0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.7369   -1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393    1.8734   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    0.4424   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212   -0.1179    0.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240   -1.4359   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053   -2.3484    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9380   -3.6799   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715   -4.6567    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5444   -9.7211    2.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4480   -9.1995    1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8338   -4.0416   -0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1554    6.4428    2.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7092    3.1132    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1352    4.6620    2.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398    5.5493    2.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911    4.7407   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749    2.3633   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480   -2.0267    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9979   -4.3079    0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687   -6.2397    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2604  -10.2402    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083   -8.5434    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332   -5.0701   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -4.4430   -2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780   -1.0729   -3.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808   -1.1750   -5.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3271    0.3760   -3.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0546    1.5190   -0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901    0.5446   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999    1.7555    1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3862    7.3859    2.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0
  2  1  1  0
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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  O   UNK     0      -4.596   2.811   0.803  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.325   4.033   1.018  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.397   5.050   1.690  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.206   5.093   0.889  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.180   5.903   1.472  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.969   5.874   0.684  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.613   4.576   0.423  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.812   4.088  -0.866  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.584   2.737  -1.136  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.139   1.873  -0.125  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.008   0.442  -0.369  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.121  -0.118   0.191  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.124  -1.436  -0.135  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.105  -2.348   0.253  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.938  -3.680  -0.154  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.971  -4.657   0.220  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.696  -5.896   0.658  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.724  -6.876   1.037  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.888  -6.511   1.729  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.827  -7.478   2.096  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.602  -8.812   1.784  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.544  -9.721   2.162  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.448  -9.200   1.112  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.509  -8.231   0.746  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.834  -4.042  -0.940  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.131  -3.093  -1.312  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.202  -3.475  -2.079  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.012  -1.752  -0.904  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.721  -0.528  -1.046  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.982  -0.281  -1.732  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.114  -0.621  -3.085  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.319  -0.385  -3.744  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.480  -0.712  -5.059  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.393   0.193  -3.081  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.260   0.536  -1.740  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.335   1.109  -1.126  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.070   0.296  -1.056  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.132   2.404   1.147  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.100   3.753   1.422  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.664   7.363   1.534  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.702   8.221   2.168  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.972   7.431   2.328  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.516   8.760   2.277  0.00  0.00           O+0
HETATM   44  C   UNK     0      -5.015   6.446   1.785  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.155   6.443   2.642  0.00  0.00           O+0
HETATM   46  H   UNK     0      -3.709   3.113   0.505  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.205   3.814   1.629  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.650   4.385   0.033  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.135   4.662   2.683  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.940   5.549   2.484  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.191   4.741  -1.647  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.775   2.363  -2.139  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.948  -2.027   0.854  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.998  -4.308   0.132  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.669  -6.240   0.749  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.072  -5.475   2.001  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.728  -7.189   2.630  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.255 -10.604   1.881  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.260 -10.240   0.868  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.608  -8.543   0.221  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.733  -5.070  -1.277  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.208  -4.443  -2.159  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.278  -1.073  -3.610  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.681  -1.175  -5.360  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.327   0.376  -3.602  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.055   1.519  -0.279  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.990   0.545  -0.002  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.500   1.756   1.940  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.097   4.141   2.417  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.819   7.761   0.524  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.864   8.095   1.678  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.784   7.232   3.390  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.767   9.353   2.494  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.350   6.785   0.796  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.386   7.386   2.770  0.00  0.00           H+0
CONECT    1    2   46                                                       
CONECT    2    1    3   47   48                                             
CONECT    3   44    4    2   49                                             
CONECT    4    3    5                                                       
CONECT    5   40    4    6   50                                             
CONECT    6    7    5                                                       
CONECT    7    8   39    6                                                  
CONECT    8    9    7   51                                                  
CONECT    9   10    8   52                                                  
CONECT   10   11    9   38                                                  
CONECT   11   10   12   29                                                  
CONECT   12   13   11                                                       
CONECT   13   14   28   12                                                  
CONECT   14   15   13   53                                                  
CONECT   15   25   14   16                                                  
CONECT   16   17   15   54                                                  
CONECT   17   16   18   55                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20   56                                                  
CONECT   20   19   21   57                                                  
CONECT   21   20   23   22                                                  
CONECT   22   21   58                                                       
CONECT   23   21   24   59                                                  
CONECT   24   23   18   60                                                  
CONECT   25   26   15   61                                                  
CONECT   26   28   27   25                                                  
CONECT   27   26   62                                                       
CONECT   28   26   13   29                                                  
CONECT   29   30   11   28                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30   32   63                                                  
CONECT   32   31   34   33                                                  
CONECT   33   32   64                                                       
CONECT   34   32   35   65                                                  
CONECT   35   34   37   36                                                  
CONECT   36   35   66                                                       
CONECT   37   35   30   67                                                  
CONECT   38   39   10   68                                                  
CONECT   39    7   38   69                                                  
CONECT   40    5   42   41   70                                             
CONECT   41   40   71                                                       
CONECT   42   40   44   43   72                                             
CONECT   43   42   73                                                       
CONECT   44   42    3   45   74                                             
CONECT   45   44   75                                                       
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    5                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53   14                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   27                                                            
CONECT   63   31                                                            
CONECT   64   33                                                            
CONECT   65   34                                                            
CONECT   66   36                                                            
CONECT   67   37                                                            
CONECT   68   38                                                            
CONECT   69   39                                                            
CONECT   70   40                                                            
CONECT   71   41                                                            
CONECT   72   42                                                            
CONECT   73   43                                                            
CONECT   74   44                                                            
CONECT   75   45                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  160    0
END

RDKit          3D

75 80  0  0  0  0  0  0  0  0999 V2000
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   -4.3970    5.0498    1.6895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2063    5.0930    0.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    5.9026    1.4719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9691    5.8739    0.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6126    4.5757    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118    4.0876   -0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.7369   -1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393    1.8734   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    0.4424   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212   -0.1179    0.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240   -1.4359   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053   -2.3484    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9380   -3.6799   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715   -4.6567    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7245   -6.8761    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8270   -7.4777    2.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5086   -8.2308    0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338   -4.0416   -0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1307   -3.0927   -1.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024   -3.4753   -2.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120   -1.7520   -0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212   -0.5278   -1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820   -0.2807   -1.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142   -0.6210   -3.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186   -0.3853   -3.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2600    0.5356   -1.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1320    2.4037    1.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6636    7.3628    1.5340 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.0152    6.4460    1.7845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1554    6.4428    2.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7092    3.1132    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2054    3.8142    1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6504    4.3845    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1352    4.6620    2.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398    5.5493    2.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911    4.7407   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749    2.3633   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480   -2.0267    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9979   -4.3079    0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687   -6.2397    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0718   -5.4751    2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7279   -7.1890    2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2547  -10.6043    1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604  -10.2402    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083   -8.5434    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332   -5.0701   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -4.4430   -2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780   -1.0729   -3.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808   -1.1750   -5.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3271    0.3760   -3.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0546    1.5190   -0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901    0.5446   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999    1.7555    1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966    4.1405    2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193    7.7605    0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    8.0954    1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7841    7.2321    3.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7667    9.3526    2.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3499    6.7852    0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3862    7.3859    2.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0
  2  1  1  0
 17 18  1  0
  5 40  1  0
 11 10  1  0
 28 26  2  0
 26 27  1  0
 40 42  1  0
 29 30  1  0
 26 25  1  0
 18 19  2  0
 42 44  1  0
 19 20  1  0
 25 15  2  0
 20 21  2  0
 44  3  1  0
 21 23  1  0
 15 14  1  0
 23 24  2  0
 24 18  1  0
 14 13  2  0
 21 22  1  0
 28 13  1  0
 10  9  1  0
  3  4  1  0
  9  8  2  0
  4  5  1  0
  8  7  1  0
 44 45  1  0
  7 39  2  0
 42 43  1  0
 39 38  1  0
 38 10  2  0
 40 41  1  0
 30 31  2  0
 13 12  1  0
 31 32  1  0
 12 11  1  0
 32 34  2  0
 11 29  2  0
 34 35  1  0
 29 28  1  0
 35 37  2  0
 37 30  1  0
  7  6  1  0
 15 16  1  0
 32 33  1  0
 35 36  1  0
  5  6  1  0
  3  2  1  0
  5 50  1  1
 44 74  1  6
 45 75  1  0
 42 72  1  1
 43 73  1  0
 40 70  1  6
 41 71  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  1
  1 46  1  0
 25 61  1  0
 14 53  1  0
 16 54  1  0
 17 55  1  0
 27 62  1  0
 19 56  1  0
 20 57  1  0
 23 59  1  0
 24 60  1  0
 22 58  1  0
  9 52  1  0
  8 51  1  0
 39 69  1  0
 38 68  1  0
 31 63  1  0
 34 65  1  0
 37 67  1  0
 33 64  1  0
 36 66  1  0
M  END

View in JSmol

Synonyms

Value	Source
Anigopreissin a-4a-O-b-D-glucopyranoside	Generator
Anigopreissin a-4a-O-β-D-glucopyranoside	Generator

Chemical Formula

C₃₄H₃₀O₁₁

Average Mass

614.6030 Da

Monoisotopic Mass

614.17881 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{4-[3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-1-benzofuran-2-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2S,3R,4S,5S,6R)-2-{4-[3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-1-benzofuran-2-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C2=C([H])C(O[H])=C3C(OC(=C3C3=C([H])C(O[H])=C([H])C(O[H])=C3[H])C3=C([H])C([H])=C(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C([H])=C3[H])=C2[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C34H30O11/c35-16-27-30(40)31(41)32(42)34(45-27)43-24-9-5-19(6-10-24)33-28(20-13-22(37)15-23(38)14-20)29-25(39)11-18(12-26(29)44-33)2-1-17-3-7-21(36)8-4-17/h1-15,27,30-32,34-42H,16H2/b2-1+/t27-,30-,31+,32-,34-/m1/s1

InChI Key

BTVDGMUSPORWED-MMNRRLNTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6 + C₆D₆ ( 5 : 3 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6 + C₆D₆ ( 5 : 3 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6 + C₆D₆ ( 5 : 3 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6 + C₆D₆ ( 5 : 3 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6 + C₆D₆ ( 5 : 3 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6 + C₆D₆ ( 5 : 3 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6 + C₆D₆ ( 5 : 3 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6 + C₆D₆ ( 5 : 3 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6 + C₆D₆ ( 5 : 3 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6 + C₆D₆ ( 5 : 3 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6 + C₆D₆ ( 5 : 3 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6 + C₆D₆ ( 5 : 3 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6 + C₆D₆ ( 5 : 3 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6 + C₆D₆ ( 5 : 3 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6 + C₆D₆ ( 5 : 3 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6 + C₆D₆ ( 5 : 3 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6 + C₆D₆ ( 5 : 3 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6 + C₆D₆ ( 5 : 3 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6 + C₆D₆ ( 5 : 3 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6 + C₆D₆ ( 5 : 3 ), 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
Anigozanthos preissii	JEOL database	Schneider, B., Phytochemistry 64, 459 (2003)

Chemical Taxonomy

Classification

Not classified

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	3.56	ALOGPS
logP	3.9	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.54	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	193.44 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	162.55 m³·mol⁻¹	ChemAxon
Polarizability	65.84 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10184548

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21575645

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Schneider, B. (2003). Schneider, B., Phytochemistry 64, 459 (2003). Phytochem..

Showing NP-Card for Anigopreissin A 4a-O-alpha-D-glucopyranoside (NP0030853)

MOL for NP0030853 (Anigopreissin A 4a-O-alpha-D-glucopyranoside)

3D MOL for NP0030853 (Anigopreissin A 4a-O-alpha-D-glucopyranoside)

3D SDF for NP0030853 (Anigopreissin A 4a-O-alpha-D-glucopyranoside)

3D-SDF for NP0030853 (Anigopreissin A 4a-O-alpha-D-glucopyranoside)

PDB for NP0030853 (Anigopreissin A 4a-O-alpha-D-glucopyranoside)

3D PDB for NP0030853 (Anigopreissin A 4a-O-alpha-D-glucopyranoside)

SMILES for NP0030853 (Anigopreissin A 4a-O-alpha-D-glucopyranoside)

INCHI for NP0030853 (Anigopreissin A 4a-O-alpha-D-glucopyranoside)

Structure for NP0030853 (Anigopreissin A 4a-O-alpha-D-glucopyranoside)

3D Structure for NP0030853 (Anigopreissin A 4a-O-alpha-D-glucopyranoside)