NP-MRD: Showing NP-Card for Arundinone B (NP0011393)

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Record Information

Version

2.0

Created at

2021-01-05 21:06:10 UTC

Updated at

2021-07-15 17:08:48 UTC

NP-MRD ID

NP0011393

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Arundinone B

Provided By

NPAtlas

Description

Arundinone B is found in Microsphaeropsis arundinis. Arundinone B was first documented in 2013 (PMID: 23294378). Based on a literature review very few articles have been published on Arundinone B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242116563D          

 56 59  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242116563D          

 56 59  0  0  0  0            999 V2000
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    0.9425    3.2875    1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061   -1.4528    3.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500   -3.2564    2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9181   -3.1846    3.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9554   -3.1135    2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2655   -1.1505   -0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9047   -2.1979    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7683   -2.0978   -0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175    3.9237   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785    3.7907   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8027    2.9813   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064    3.0400   -3.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1363    1.3263    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1921   -0.2456    1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4867   -0.0007   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701   -2.8737   -3.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510   -4.3258   -2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044   -3.6648   -2.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236   -3.3495    0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  6  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
  6 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  1  0  0  0
 31 34  1  0  0  0  0
 26  3  1  0  0  0  0
 17  7  1  0  0  0  0
 34 24  1  0  0  0  0
 22 16  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  5 38  1  0  0  0  0
  9 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
 33 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011393

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2C(=O)[C@@](O[H])(OC2=C1C1=C(O[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C2=C1O[C@@](O[H])(C2=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O12/c1-21(27)19(25)9-13(33-21)7(11(23)17(31-5)15(9)29-3)8-12(24)18(32-6)16(30-4)10-14(8)34-22(2,28)20(10)26/h23-24,27-28H,1-6H3/t21-,22+

> <INCHI_KEY>
GYLZUKZHWRRURG-UHFFFAOYSA-N

> <FORMULA>
C22H22O12

> <MOLECULAR_WEIGHT>
478.406

> <EXACT_MASS>
478.111126148

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
46.05859461360724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-7-[(2S)-2,6-dihydroxy-4,5-dimethoxy-2-methyl-3-oxo-2,3-dihydro-1-benzofuran-7-yl]-2,6-dihydroxy-4,5-dimethoxy-2-methyl-2,3-dihydro-1-benzofuran-3-one

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
0.9617004619999985

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.199544898860765

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.3770179889648855

> <JCHEM_PKA_STRONGEST_BASIC>
-4.363456955739076

> <JCHEM_POLAR_SURFACE_AREA>
170.44

> <JCHEM_REFRACTIVITY>
114.02639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-7-[(2S)-2,6-dihydroxy-4,5-dimethoxy-2-methyl-3-oxo-1-benzofuran-7-yl]-2,6-dihydroxy-4,5-dimethoxy-2-methyl-1-benzofuran-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 59  0  0  0  0  0  0  0  0999 V2000
    3.8083    2.9713    2.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2584    2.9342    0.9110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712    1.7963    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214    1.5660    0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993    2.4609    1.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    0.4306    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872    0.2096    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072   -0.4746    1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1404   -0.9434    2.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4518   -0.7059    1.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434   -1.3951    2.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9941   -2.8027    2.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995   -0.2542    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7623   -0.4418    0.8375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4553   -1.5581    0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748    0.4405   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6360    0.6788   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749    1.3907   -1.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121    1.9944   -2.1839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7678    3.3042   -1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8949    2.1815   -3.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6865    1.0619   -1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8610    0.8097   -1.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5183   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115   -0.2751   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025    0.8567   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693    1.0318   -0.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    0.5145    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3160   -1.4237   -1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970   -1.4342   -2.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898   -2.4862   -1.4585 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1786   -3.3729   -2.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192   -3.2287   -0.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131   -1.7162   -1.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024    3.4810    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233    3.5202    2.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363    1.9604    2.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425    3.2875    1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061   -1.4528    3.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500   -3.2564    2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9181   -3.1846    3.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9554   -3.1135    2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2655   -1.1505   -0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9047   -2.1979    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7683   -2.0978   -0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175    3.9237   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785    3.7907   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8027    2.9813   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064    3.0400   -3.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1363    1.3263    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1921   -0.2456    1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4867   -0.0007   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701   -2.8737   -3.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510   -4.3258   -2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044   -3.6648   -2.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236   -3.3495    0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  6
 19 22  1  0
 22 23  2  0
  6 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 25 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  1
 31 34  1  0
 26  3  1  0
 17  7  1  0
 34 24  1  0
 22 16  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  9 39  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
 32 53  1  0
 32 54  1  0
 32 55  1  0
 33 56  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       3.808   2.971   2.208  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.258   2.934   0.911  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.671   1.796   0.388  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.321   1.566   0.562  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.499   2.461   1.265  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.745   0.431   0.038  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.687   0.210   0.236  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.107  -0.475   1.338  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.140  -0.943   2.246  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.452  -0.706   1.564  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.843  -1.395   2.678  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.994  -2.803   2.715  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.400  -0.254   0.687  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.762  -0.442   0.838  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.455  -1.558   0.322  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.975   0.441  -0.432  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.636   0.679  -0.670  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.475   1.391  -1.851  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.712   1.994  -2.184  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.768   3.304  -1.392  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.895   2.182  -3.526  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.687   1.062  -1.566  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.861   0.810  -1.882  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.463  -0.518  -0.672  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.812  -0.275  -0.838  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.402   0.857  -0.320  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.769   1.032  -0.529  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.690   0.515   0.415  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.316  -1.424  -1.615  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.397  -1.434  -2.253  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.290  -2.486  -1.458  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.179  -3.373  -2.657  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.519  -3.229  -0.280  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.113  -1.716  -1.283  0.00  0.00           O+0
HETATM   35  H   UNK     0       4.802   3.481   2.179  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.123   3.520   2.896  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.936   1.960   2.616  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.943   3.288   1.641  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.406  -1.453   3.073  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.150  -3.256   2.160  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.918  -3.185   3.765  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.955  -3.114   2.269  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.266  -1.151  -0.330  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.905  -2.198   1.082  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.768  -2.098  -0.375  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.618   3.924  -1.681  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.779   3.791  -1.514  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.803   2.981  -0.315  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.406   3.040  -3.672  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.136   1.326   1.044  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.192  -0.246   1.057  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.487  -0.001  -0.196  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.470  -2.874  -3.590  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.751  -4.326  -2.510  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.104  -3.665  -2.770  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.624  -3.349   0.171  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   38                                                       
CONECT    6    4    7   24                                                  
CONECT    7    6    8   17                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   39                                                       
CONECT   10    8   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11   40   41   42                                             
CONECT   13   10   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   43   44   45                                             
CONECT   16   13   17   22                                                  
CONECT   17   16   18    7                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19   46   47   48                                             
CONECT   21   19   49                                                       
CONECT   22   19   23   16                                                  
CONECT   23   22                                                            
CONECT   24    6   25   34                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27    3                                                  
CONECT   27   26   28                                                       
CONECT   28   27   50   51   52                                             
CONECT   29   25   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33   34                                             
CONECT   32   31   53   54   55                                             
CONECT   33   31   56                                                       
CONECT   34   31   24                                                       
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    5                                                            
CONECT   39    9                                                            
CONECT   40   12                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   15                                                            
CONECT   44   15                                                            
CONECT   45   15                                                            
CONECT   46   20                                                            
CONECT   47   20                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   28                                                            
CONECT   51   28                                                            
CONECT   52   28                                                            
CONECT   53   32                                                            
CONECT   54   32                                                            
CONECT   55   32                                                            
CONECT   56   33                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  118    0
END

RDKit          3D

56 59  0  0  0  0  0  0  0  0999 V2000
    3.8083    2.9713    2.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2584    2.9342    0.9110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712    1.7963    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214    1.5660    0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993    2.4609    1.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    0.4306    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872    0.2096    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072   -0.4746    1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1404   -0.9434    2.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4518   -0.7059    1.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434   -1.3951    2.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9941   -2.8027    2.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4749    1.3907   -1.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121    1.9944   -2.1839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7678    3.3042   -1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8949    2.1815   -3.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6865    1.0619   -1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8610    0.8097   -1.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5183   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115   -0.2751   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025    0.8567   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693    1.0318   -0.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    0.5145    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3160   -1.4237   -1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970   -1.4342   -2.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898   -2.4862   -1.4585 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1786   -3.3729   -2.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192   -3.2287   -0.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131   -1.7162   -1.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024    3.4810    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233    3.5202    2.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363    1.9604    2.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425    3.2875    1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061   -1.4528    3.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500   -3.2564    2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9181   -3.1846    3.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9554   -3.1135    2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2655   -1.1505   -0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9047   -2.1979    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7683   -2.0978   -0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175    3.9237   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785    3.7907   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8027    2.9813   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064    3.0400   -3.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1363    1.3263    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1921   -0.2456    1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4867   -0.0007   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701   -2.8737   -3.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510   -4.3258   -2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044   -3.6648   -2.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236   -3.3495    0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  6
 19 22  1  0
 22 23  2  0
  6 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 25 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  1
 31 34  1  0
 26  3  1  0
 17  7  1  0
 34 24  1  0
 22 16  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  9 39  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
 32 53  1  0
 32 54  1  0
 32 55  1  0
 33 56  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₂H₂₂O₁₂

Average Mass

478.4060 Da

Monoisotopic Mass

478.11113 Da

IUPAC Name

(2R)-7-[(2S)-2,6-dihydroxy-4,5-dimethoxy-2-methyl-3-oxo-2,3-dihydro-1-benzofuran-7-yl]-2,6-dihydroxy-4,5-dimethoxy-2-methyl-2,3-dihydro-1-benzofuran-3-one

Traditional Name

(2R)-7-[(2S)-2,6-dihydroxy-4,5-dimethoxy-2-methyl-3-oxo-1-benzofuran-7-yl]-2,6-dihydroxy-4,5-dimethoxy-2-methyl-1-benzofuran-3-one

CAS Registry Number

Not Available

SMILES

COC1=C2C(=O)C(C)(O)OC2=C(C(O)=C1OC)C1=C2OC(C)(O)C(=O)C2=C(OC)C(OC)=C1O

InChI Identifier

InChI=1S/C22H22O12/c1-21(27)19(25)9-13(33-21)7(11(23)17(31-5)15(9)29-3)8-12(24)18(32-6)16(30-4)10-14(8)34-22(2,28)20(10)26/h23-24,27-28H,1-6H3

InChI Key

GYLZUKZHWRRURG-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, 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
Microsphaeropsis arundinis	NPAtlas	23294378

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	1.58	ALOGPS
logP	0.96	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	7.38	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	170.44 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	114.03 m³·mol⁻¹	ChemAxon
Polarizability	46.06 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA005156

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29419125

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71521990

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Luo J, Liu X, Li E, Guo L, Che Y: Arundinols A-C and arundinones A and B from the plant endophytic fungus Microsphaeropsis arundinis. J Nat Prod. 2013 Jan 25;76(1):107-12. doi: 10.1021/np300806a. Epub 2013 Jan 7. [PubMed:23294378 ]

Showing NP-Card for Arundinone B (NP0011393)

MOL for NP0011393 (Arundinone B)

3D MOL for NP0011393 (Arundinone B)

3D SDF for NP0011393 (Arundinone B)

3D-SDF for NP0011393 (Arundinone B)

PDB for NP0011393 (Arundinone B)

3D PDB for NP0011393 (Arundinone B)

SMILES for NP0011393 (Arundinone B)

INCHI for NP0011393 (Arundinone B)

Structure for NP0011393 (Arundinone B)

3D Structure for NP0011393 (Arundinone B)