NP-MRD: Showing NP-Card for urgineanin D (NP0043379)

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Record Information

Version

2.0

Created at

2021-06-21 00:48:12 UTC

Updated at

2021-06-30 00:19:01 UTC

NP-MRD ID

NP0043379

Secondary Accession Numbers

None

Natural Product Identification

Common Name

urgineanin D

Provided By

JEOL Database JEOL Logo

Description

(+)-Urgineanin D belongs to the class of organic compounds known as homoisoflavans. These are homoisoflavonoids with a structure based on the chromane system. Chromone is a bicyclic compound consisting of a 3,4-dihydro-1-benzopyran. urgineanin D is found in Urginea depressa. urgineanin D was first documented in 2013 (Dai, Y., et al.). Based on a literature review very few articles have been published on (+)-Urgineanin D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102483D          

 48 51  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306212102483D          

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  6  7  2  0  0  0  0
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 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
  4 32  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 23 44  1  0  0  0  0
 20 43  1  0  0  0  0
 19 42  1  0  0  0  0
 16 39  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043379

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C(=O)C2=C(OC([H])([H])[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C2OC1([H])[H])C([H])([H])C1=C([H])C2=C(OC([H])([H])O2)C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O8/c1-23-15-7-14-16(18(25-3)17(15)24-2)19(21)20(22,9-26-14)8-11-4-5-12-13(6-11)28-10-27-12/h4-7,22H,8-10H2,1-3H3/t20-/m1/s1

> <INCHI_KEY>
IXIPQIDMKALZTH-HXUWFJFHSA-N

> <FORMULA>
C20H20O8

> <MOLECULAR_WEIGHT>
388.372

> <EXACT_MASS>
388.115817604

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.093493941205665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-[(2H-1,3-benzodioxol-5-yl)methyl]-3-hydroxy-5,6,7-trimethoxy-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.8357172916666662

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.02584300795087

> <JCHEM_PKA_STRONGEST_BASIC>
-4.099696268322288

> <JCHEM_POLAR_SURFACE_AREA>
92.68000000000002

> <JCHEM_REFRACTIVITY>
96.89130000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-(2H-1,3-benzodioxol-5-ylmethyl)-3-hydroxy-5,6,7-trimethoxy-2H-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   -2.7431    4.5306    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0864    3.2401    1.4805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869    2.3065    1.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7875    2.4864    1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625    1.4672    1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.2452    1.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4721    0.0565    2.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599   -1.1506    2.8184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319   -1.1094    4.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269    1.0763    2.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7007    0.8856    2.6281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5333    0.3343    1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706   -0.8094    1.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540   -1.8354    2.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343   -0.5603    1.0539 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1960   -1.3286    1.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766   -1.0395   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347   -0.6346   -1.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1955   -1.2735   -1.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1860   -0.9047   -2.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905    0.1009   -3.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    0.7297   -3.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725    0.3880   -2.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5816    1.6930   -4.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8895    1.5951   -4.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7269    0.5882   -4.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415    0.9255    1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978    1.7536    0.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421    4.4854   -0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647    4.9934    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359    5.1602    1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783    3.4103    0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6457   -0.4913    4.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682   -0.7483    4.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771   -2.1302    4.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5327    0.1961    2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1672   -0.6447    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6196    1.0128    0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726   -2.1315    2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999   -0.6894   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8105   -2.1366   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4102   -2.0623   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1544   -1.3915   -2.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    0.9070   -2.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3895    2.5665   -4.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7691    1.3586   -5.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699    1.1885    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.1899    2.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  3  2  0
 11 12  1  0
  7  8  1  0
  3  4  1  0
  8  9  1  0
  4  5  2  0
 13 14  2  0
  5 28  1  0
 15 17  1  0
  6 13  1  0
 17 18  1  0
 13 15  1  0
 18 23  2  0
 23 22  1  0
 15 27  1  0
 21 20  1  0
 27 28  1  0
 20 19  2  0
 19 18  1  0
  5  6  1  0
 15 16  1  1
 21 22  2  0
  3  2  1  0
  7 10  1  0
  2  1  1  0
  6  7  2  0
 10 11  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
  4 32  1  0
 27 47  1  0
 27 48  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 17 40  1  0
 17 41  1  0
 23 44  1  0
 20 43  1  0
 19 42  1  0
 16 39  1  0
 25 45  1  0
 25 46  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.743   4.531   0.993  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.086   3.240   1.480  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.087   2.307   1.556  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.788   2.486   1.081  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.163   1.467   1.214  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.174   0.245   1.809  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.472   0.057   2.296  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.860  -1.151   2.818  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.832  -1.109   4.246  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.427   1.076   2.143  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.701   0.886   2.628  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.533   0.334   1.608  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.871  -0.809   1.872  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.754  -1.835   2.539  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.134  -0.560   1.054  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.196  -1.329   1.642  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.877  -1.040  -0.390  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.935  -0.635  -1.395  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.196  -1.274  -1.401  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.186  -0.905  -2.317  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.891   0.101  -3.210  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.668   0.730  -3.212  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.672   0.388  -2.321  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.582   1.693  -4.168  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.890   1.595  -4.770  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.727   0.588  -4.165  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.442   0.926   1.207  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.398   1.754   0.689  0.00  0.00           O+0
HETATM   29  H   UNK     0      -2.442   4.485  -0.059  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.965   4.993   1.609  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.636   5.160   1.056  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.478   3.410   0.602  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.646  -0.491   4.638  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.868  -0.748   4.623  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.977  -2.130   4.612  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.533   0.196   2.031  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.167  -0.645   1.280  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.620   1.013   0.752  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.773  -2.131   2.013  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.900  -0.689  -0.749  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.811  -2.137  -0.405  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.410  -2.062  -0.682  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.154  -1.391  -2.323  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.720   0.907  -2.345  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.389   2.567  -4.680  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.769   1.359  -5.833  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.370   1.188   0.688  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.619   1.190   2.260  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    3    1                                                       
CONECT    3   10    4    2                                                  
CONECT    4    3    5   32                                                  
CONECT    5    4   28    6                                                  
CONECT    6   13    5    7                                                  
CONECT    7    8   10    6                                                  
CONECT    8    7    9                                                       
CONECT    9    8   33   34   35                                             
CONECT   10    3    7   11                                                  
CONECT   11   12   10                                                       
CONECT   12   11   36   37   38                                             
CONECT   13   14    6   15                                                  
CONECT   14   13                                                            
CONECT   15   17   13   27   16                                             
CONECT   16   15   39                                                       
CONECT   17   15   18   40   41                                             
CONECT   18   17   23   19                                                  
CONECT   19   20   18   42                                                  
CONECT   20   21   19   43                                                  
CONECT   21   20   22   26                                                  
CONECT   22   23   21   24                                                  
CONECT   23   18   22   44                                                  
CONECT   24   22   25                                                       
CONECT   25   24   26   45   46                                             
CONECT   26   25   21                                                       
CONECT   27   15   28   47   48                                             
CONECT   28    5   27                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    4                                                            
CONECT   33    9                                                            
CONECT   34    9                                                            
CONECT   35    9                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   12                                                            
CONECT   39   16                                                            
CONECT   40   17                                                            
CONECT   41   17                                                            
CONECT   42   19                                                            
CONECT   43   20                                                            
CONECT   44   23                                                            
CONECT   45   25                                                            
CONECT   46   25                                                            
CONECT   47   27                                                            
CONECT   48   27                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

RDKit          3D

48 51  0  0  0  0  0  0  0  0999 V2000
   -2.7431    4.5306    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0864    3.2401    1.4805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869    2.3065    1.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7875    2.4864    1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625    1.4672    1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.2452    1.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4721    0.0565    2.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599   -1.1506    2.8184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319   -1.1094    4.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269    1.0763    2.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7007    0.8856    2.6281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5333    0.3343    1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706   -0.8094    1.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540   -1.8354    2.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343   -0.5603    1.0539 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1960   -1.3286    1.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766   -1.0395   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347   -0.6346   -1.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1955   -1.2735   -1.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1860   -0.9047   -2.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905    0.1009   -3.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    0.7297   -3.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725    0.3880   -2.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5816    1.6930   -4.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8895    1.5951   -4.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7269    0.5882   -4.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415    0.9255    1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978    1.7536    0.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421    4.4854   -0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647    4.9934    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359    5.1602    1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783    3.4103    0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6457   -0.4913    4.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682   -0.7483    4.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771   -2.1302    4.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5327    0.1961    2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1672   -0.6447    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6196    1.0128    0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726   -2.1315    2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999   -0.6894   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8105   -2.1366   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4102   -2.0623   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1544   -1.3915   -2.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    0.9070   -2.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3895    2.5665   -4.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7691    1.3586   -5.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699    1.1885    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.1899    2.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  3  2  0
 11 12  1  0
  7  8  1  0
  3  4  1  0
  8  9  1  0
  4  5  2  0
 13 14  2  0
  5 28  1  0
 15 17  1  0
  6 13  1  0
 17 18  1  0
 13 15  1  0
 18 23  2  0
 23 22  1  0
 15 27  1  0
 21 20  1  0
 27 28  1  0
 20 19  2  0
 19 18  1  0
  5  6  1  0
 15 16  1  1
 21 22  2  0
  3  2  1  0
  7 10  1  0
  2  1  1  0
  6  7  2  0
 10 11  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
  4 32  1  0
 27 47  1  0
 27 48  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 17 40  1  0
 17 41  1  0
 23 44  1  0
 20 43  1  0
 19 42  1  0
 16 39  1  0
 25 45  1  0
 25 46  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀O₈

Average Mass

388.3720 Da

Monoisotopic Mass

388.11582 Da

IUPAC Name

(3R)-3-[(2H-1,3-benzodioxol-5-yl)methyl]-3-hydroxy-5,6,7-trimethoxy-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

(3R)-3-(2H-1,3-benzodioxol-5-ylmethyl)-3-hydroxy-5,6,7-trimethoxy-2H-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]1(C(=O)C2=C(OC([H])([H])[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C2OC1([H])[H])C([H])([H])C1=C([H])C2=C(OC([H])([H])O2)C([H])=C1[H]

InChI Identifier

InChI=1S/C20H20O8/c1-23-15-7-14-16(18(25-3)17(15)24-2)19(21)20(22,9-26-14)8-11-4-5-12-13(6-11)28-10-27-12/h4-7,22H,8-10H2,1-3H3/t20-/m1/s1

InChI Key

IXIPQIDMKALZTH-HXUWFJFHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Urginea depressa	JEOL database	Dai, Y., et al, J. Nat. Prod. 76, 865 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as homoisoflavans. These are homoisoflavonoids with a structure based on the chromane system. Chromone is a bicyclic compound consisting of a 3,4-dihydro-1-benzopyran.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Homoisoflavonoids

Sub Class

Homoisoflavans

Direct Parent

Homoisoflavans

Alternative Parents

Substituents

Homoisoflavan
Chromone
Chromane
Benzopyran
1-benzopyran
Benzodioxole
Anisole
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Acyloin
Benzenoid
Tertiary alcohol
Ketone
Organoheterocyclic compound
Ether
Oxacycle
Acetal
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aldehyde
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	1.65	ALOGPS
logP	1.84	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.03	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	92.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	96.89 m³·mol⁻¹	ChemAxon
Polarizability	39.09 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

30811310

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71713108

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Dai, Y., et al. (2013). Dai, Y., et al, J. Nat. Prod. 76, 865 (2013). J. Nat. Prod..

Showing NP-Card for urgineanin D (NP0043379)

MOL for NP0043379 (urgineanin D)

3D MOL for NP0043379 (urgineanin D)

3D SDF for NP0043379 (urgineanin D)

3D-SDF for NP0043379 (urgineanin D)

PDB for NP0043379 (urgineanin D)

3D PDB for NP0043379 (urgineanin D)

SMILES for NP0043379 (urgineanin D)

INCHI for NP0043379 (urgineanin D)

Structure for NP0043379 (urgineanin D)

3D Structure for NP0043379 (urgineanin D)