NP-MRD: Showing NP-Card for Isoglabrachromene (NP0055830)

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Record Information

Version

2.0

Created at

2022-04-28 01:46:03 UTC

Updated at

2022-04-28 01:46:03 UTC

NP-MRD ID

NP0055830

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isoglabrachromene

Description

Isoglabrachromene belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton. Thus, isoglabrachromene is considered to be a flavonoid. Isoglabrachromene is found in Millettia pinnata. Isoglabrachromene was first documented in 2002 (PMID: 12112286). Based on a literature review very few articles have been published on Isoglabrachromene.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282203462D          

 28 32  0  0  1  0            999 V2000
    8.9947   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531   -8.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1784   -8.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5658   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232   -2.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4383   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232   -3.9674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  6  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

     RDKit          3D

 48 52  0  0  0  0  0  0  0  0999 V2000
   -3.0530    4.5863   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    3.9650   -0.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711    2.5968   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9355    1.8429   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049    0.5016   -0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013   -0.1062    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5194    0.6200    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5567    1.9754   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6760    2.7441   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    3.9802   -0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828    2.0994    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605    0.6377   -0.1230 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0876   -0.1216    0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161   -0.5820    1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4755   -1.2903    1.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4104   -1.5450    0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1864   -1.0900   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0491   -0.3967   -0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2696   -1.4722   -1.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0769   -2.3880   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6445   -2.2095    0.8081 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    0.0373    0.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517   -1.5340    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417   -2.2483    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0581   -1.6525    0.0023 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9320   -1.9158    1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6163   -2.3672   -1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0539   -0.2776   -0.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8972    5.6702   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233    4.4106   -0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4842    4.1731   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945    2.3313   -0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722    2.2183    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170    2.5543   -0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7644    0.6359   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094   -0.4045    2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6727   -1.6628    2.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301   -0.0136   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1315   -2.0581   -0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8991   -3.4062   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719   -1.9966    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943   -3.3004    0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0005   -1.7334    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5922   -1.2189    2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7806   -2.9534    1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5172   -1.8822   -1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7645   -3.4376   -0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8214   -2.3161   -1.9925 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
  5  6  2  0
  6 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 25 28  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 22  1  0
 12 13  1  0
 13 18  2  0
 18 17  1  0
 17 16  2  0
 16 21  1  0
 21 20  1  0
 20 19  1  0
 16 15  1  0
 15 14  2  0
  8  3  1  0
 14 13  1  0
 28  5  1  0
 22  7  1  0
 19 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
 23 41  1  0
 24 42  1  0
 26 43  1  0
 26 44  1  0
 26 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  6
 18 38  1  0
 20 39  1  0
 20 40  1  0
 15 37  1  0
 14 36  1  0
M  END


  Mrv1652304282203462D          

 28 32  0  0  1  0            999 V2000
    8.9947   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531   -8.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1784   -8.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5658   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232   -2.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4383   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232   -3.9674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  6  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0055830

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C=CC(C)(C)O2)C2=C1C(=O)C[C@H](O2)C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O6/c1-22(2)7-6-13-17(28-22)10-19(24-3)20-14(23)9-16(27-21(13)20)12-4-5-15-18(8-12)26-11-25-15/h4-8,10,16H,9,11H2,1-3H3/t16-/m0/s1

> <INCHI_KEY>
VKZPFWQDJJZRFN-INIZCTEOSA-N

> <FORMULA>
C22H20O6

> <MOLECULAR_WEIGHT>
380.396

> <EXACT_MASS>
380.125988364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.46827372613217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-4-(2H-1,3-benzodioxol-5-yl)-8-methoxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),2(7),8,13-tetraen-6-one

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
3.4619896193333326

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.081584558040472

> <JCHEM_PKA_STRONGEST_BASIC>
-4.27228645434691

> <JCHEM_POLAR_SURFACE_AREA>
63.22000000000001

> <JCHEM_REFRACTIVITY>
101.97060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-(2H-1,3-benzodioxol-5-yl)-8-methoxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),2(7),8,13-tetraen-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      16.790 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.790 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.456  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.123 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.123 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.456 -12.320   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      15.456 -13.860   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.123 -14.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.789 -13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.789 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.846 -15.990   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.400 -15.990   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.789  -9.240   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.789  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.123  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.456  -7.700   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.790  -6.930   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.455  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.122  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.788  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.788  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.122  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.455  -5.390   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.323  -4.914   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.418  -6.160   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.323  -7.406   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      18.124  -9.240   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      18.124  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   27                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11   12                                             
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8                                                            
CONECT   12    8                                                            
CONECT   13    4   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15    3   17                                                  
CONECT   17   16                                                            
CONECT   18   14   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   20                                                       
CONECT   27    2   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₀O₆

Average Mass

380.3960 Da

Monoisotopic Mass

380.12599 Da

IUPAC Name

(4S)-4-(2H-1,3-benzodioxol-5-yl)-8-methoxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),2(7),8,13-tetraen-6-one

Traditional Name

(4S)-4-(2H-1,3-benzodioxol-5-yl)-8-methoxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),2(7),8,13-tetraen-6-one

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=CC(C)(C)O2)C2=C1C(=O)C[C@H](O2)C1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C22H20O6/c1-22(2)7-6-13-17(28-22)10-19(24-3)20-14(23)9-16(27-21(13)20)12-4-5-15-18(8-12)26-11-25-15/h4-8,10,16H,9,11H2,1-3H3/t16-/m0/s1

InChI Key

VKZPFWQDJJZRFN-INIZCTEOSA-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
Pongamia pinnata	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Pyranoflavonoids

Direct Parent

Pyranoflavonoids

Alternative Parents

Substituents

Pyranoflavonoid
5-methoxyflavonoid-skeleton
Flavanone
Flavan
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Chromane
Benzopyran
1-benzopyran
Benzodioxole
Anisole
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Benzenoid
Ketone
Ether
Organoheterocyclic compound
Oxacycle
Acetal
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavanones (LMPK12140561 )

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	3.83	ALOGPS
logP	3.46	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	14.08	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	63.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	101.97 m³·mol⁻¹	ChemAxon
Polarizability	39.47 Å³	ChemAxon
Number of Rings	5	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

C00008529

Chemspider ID

24846559

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42608067

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Blatt CT, Chavez D, Chai H, Graham JG, Cabieses F, Farnsworth NR, Cordell GA, Pezzuto JM, Kinghorn AD: Cytotoxic flavonoids from the stem bark of Lonchocarpus aff. fluvialis. Phytother Res. 2002 Jun;16(4):320-5. doi: 10.1002/ptr.889. [PubMed:12112286 ]

Showing NP-Card for Isoglabrachromene (NP0055830)

MOL for NP0055830 (Isoglabrachromene)

3D MOL for NP0055830 (Isoglabrachromene)

3D SDF for NP0055830 (Isoglabrachromene)

3D-SDF for NP0055830 (Isoglabrachromene)

PDB for NP0055830 (Isoglabrachromene)

3D PDB for NP0055830 (Isoglabrachromene)

SMILES for NP0055830 (Isoglabrachromene)

INCHI for NP0055830 (Isoglabrachromene)

Structure for NP0055830 (Isoglabrachromene)

3D Structure for NP0055830 (Isoglabrachromene)