NP-MRD: Showing NP-Card for Isorobustin (NP0057043)

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Record Information

Version

1.0

Created at

2022-04-28 02:36:29 UTC

Updated at

2022-04-28 02:36:29 UTC

NP-MRD ID

NP0057043

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isorobustin

Description

Isorobustin belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton. Thus, isorobustin is considered to be a flavonoid lipid molecule. Isorobustin is found in Deguelia spruceana and Derris spruceana. Isorobustin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251504082D          

 29 33  0  0  0  0            999 V2000
    3.3523    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9213    7.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4516    6.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    3.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    4.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  3 20  1  0  0  0  0
 13 20  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  2  0  0  0  0
 21 29  1  0  0  0  0
M  END

     RDKit          3D

 47 51  0  0  0  0  0  0  0  0999 V2000
   -1.3171   -4.2184    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881   -3.0772   -0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420   -1.8003   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4128   -1.6645   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211   -0.4003   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547    0.6635   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837    0.5652   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278    1.6400   -0.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    1.4852   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281    2.5065   -0.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148    0.2585   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3903    0.2026   -0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237   -0.2181   -1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211   -0.2451   -1.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1848    0.1616   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796    0.5910    0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1052    0.5988    0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3780    0.9499    1.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6043    1.1802    1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5456    0.2549    0.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295   -0.8660   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514   -2.1062   -0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2301   -0.7065   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447    2.0181   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427    2.1148   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9864    0.9948   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7205    1.0563    1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0892    1.1254   -1.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955   -0.2757   -0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475   -4.1480   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152   -5.0982   -0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760   -4.3206    1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1024   -2.4959    0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014   -0.5364   -2.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963   -0.5780   -2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477    0.9346    1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4290    0.9704    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777    2.2144    0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412   -2.2018   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729    2.8647   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554    3.1335   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3919    0.1723    1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9264    0.9525    2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3451    1.9417    1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6531    1.4933   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8633    1.8047   -0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5029    0.1078   -1.2107 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 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
  6  7  1  0
  7 23  2  0
 23 21  1  0
 21 22  1  0
 21 11  2  0
 11  9  1  0
  9 10  2  0
  9  8  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 20  1  0
 20 19  1  0
 19 18  1  0
 18 16  1  0
 16 17  2  0
 23  3  1  0
 17 12  1  0
 29  5  1  0
  8  7  1  0
 16 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
 24 40  1  0
 25 41  1  0
 27 42  1  0
 27 43  1  0
 27 44  1  0
 28 45  1  0
 28 46  1  0
 28 47  1  0
 22 39  1  0
 13 34  1  0
 14 35  1  0
 19 37  1  0
 19 38  1  0
 17 36  1  0
M  END


  Mrv1533004251504082D          

 29 33  0  0  0  0            999 V2000
    3.3523    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9213    7.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4516    6.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    3.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    4.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  3 20  1  0  0  0  0
 13 20  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  2  0  0  0  0
 21 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0057043

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C=CC(C)(C)O2)C2=C1C(O)=C(C(=O)O2)C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18O7/c1-22(2)7-6-12-14(29-22)9-16(25-3)18-19(23)17(21(24)28-20(12)18)11-4-5-13-15(8-11)27-10-26-13/h4-9,23H,10H2,1-3H3

> <INCHI_KEY>
IPSRAWJCFVMJBQ-UHFFFAOYSA-N

> <FORMULA>
C22H18O7

> <MOLECULAR_WEIGHT>
394.379

> <EXACT_MASS>
394.10525292

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
40.84066331921404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2H-1,3-benzodioxol-5-yl)-4-hydroxy-5-methoxy-8,8-dimethyl-2H,8H-pyrano[2,3-f]chromen-2-one

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
3.064086115666667

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.016510124435075

> <JCHEM_PKA_STRONGEST_BASIC>
-4.367442679145792

> <JCHEM_POLAR_SURFACE_AREA>
83.45000000000002

> <JCHEM_REFRACTIVITY>
104.51650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isorobustin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       6.258  12.853   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.591  13.623   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.925  12.853   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.259  13.623   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.592  12.853   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.926  13.623   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.260  12.853   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.786  14.300   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.776  12.585   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.260  11.313   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.926  10.543   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.592  11.313   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.259  10.543   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.259   9.003   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.925   6.693   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.591  10.543   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.258  11.313   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.925  11.313   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.258   8.233   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.924   5.923   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.590   6.693   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.126   6.217   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.220   7.463   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.126   8.709   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.590   8.233   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.924   9.003   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    5   13                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18    3   13                                                  
CONECT   21   17   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24   29                                                  
CONECT   29   28   21                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₁₈O₇

Average Mass

394.3790 Da

Monoisotopic Mass

394.10525 Da

IUPAC Name

3-(2H-1,3-benzodioxol-5-yl)-4-hydroxy-5-methoxy-8,8-dimethyl-2H,8H-pyrano[2,3-f]chromen-2-one

Traditional Name

isorobustin

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=CC(C)(C)O2)C2=C1C(O)=C(C(=O)O2)C1=CC=C2OCOC2=C1

InChI Identifier

InChI=1S/C22H18O7/c1-22(2)7-6-12-14(29-22)9-16(25-3)18-19(23)17(21(24)28-20(12)18)11-4-5-13-15(8-11)27-10-26-13/h4-9,23H,10H2,1-3H3

InChI Key

IPSRAWJCFVMJBQ-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
Deguelia spruceana	LOTUS Database	35616633
Derris spruceana	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Pyranoisoflavonoids

Direct Parent

Pyranoisoflavonoids

Alternative Parents

Substituents

Pyranoisoflavonoid
Isoflav-3-enone skeleton
Hydroxyisoflavonoid
Pyranocoumarin
Angular pyranocoumarin
Pyranochromene
2,2-dimethyl-1-benzopyran
Coumarin
1-benzopyran
Benzopyran
Benzodioxole
Anisole
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Lactone
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Other Flavonoids (LMPK12160030 )

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	2.63	ALOGPS
logP	3.06	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	6.02	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.45 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	104.52 m³·mol⁻¹	ChemAxon
Polarizability	40.84 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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54739056

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Isorobustin (NP0057043)

MOL for NP0057043 (Isorobustin)

3D MOL for NP0057043 (Isorobustin)

3D SDF for NP0057043 (Isorobustin)

3D-SDF for NP0057043 (Isorobustin)

PDB for NP0057043 (Isorobustin)

3D PDB for NP0057043 (Isorobustin)

SMILES for NP0057043 (Isorobustin)

INCHI for NP0057043 (Isorobustin)

Structure for NP0057043 (Isorobustin)

3D Structure for NP0057043 (Isorobustin)