NP-MRD: Showing NP-Card for lespeflorin h2 (NP0288910)

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Record Information

Version

2.0

Created at

2022-09-09 18:50:44 UTC

Updated at

2022-09-09 18:50:45 UTC

NP-MRD ID

NP0288910

Secondary Accession Numbers

None

Natural Product Identification

Common Name

lespeflorin h2

Description

Lespeflorin H2 belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. lespeflorin h2 is found in Lespedeza floribunda. Lespeflorin H2 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191523452D          

 26 30  0  0  0  0            999 V2000
    7.4432    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8912    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0842    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959    0.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004   -0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209    0.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723    2.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8293    1.0256    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  2  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  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 10 25  1  0  0  0  0
 13 25  1  0  0  0  0
  7 26  2  0  0  0  0
  3 26  1  0  0  0  0
M  END

     RDKit          3D

 44 48  0  0  0  0  0  0  0  0999 V2000
    7.7613    0.8042   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6564    1.3236   -1.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511    1.0198   -1.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186    1.5686   -1.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030    1.2757   -1.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122    0.4486   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   -0.0937    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835    0.1889   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864   -0.9147    1.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306   -1.3007    1.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128   -0.7176    1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514    0.1150    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772    0.4846   -0.4985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972   -0.0712    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582   -0.0067    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756   -0.7072    0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431   -1.4778    1.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127   -2.1455    2.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   -1.5393    2.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2567   -0.8494    1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3292   -0.5969    0.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049    0.1442   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0270    1.0941    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8302   -0.8309   -0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0969    0.8699   -1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819    0.7915   -0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567    0.9715   -1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6646   -0.2759   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9760    1.4086    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221    2.2195   -2.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531    1.6794   -2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9190   -0.2234    0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343   -0.9535    2.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1980   -2.4054    1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594   -2.7225    3.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183   -2.1345    2.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5930    1.5105    1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9683    0.5516    0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2728    1.9119   -0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4765   -1.4669   -0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1578   -1.5357   -1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4304   -0.2033   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5264    1.4685   -1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351    1.3223   -1.6230 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 12  1  0
 12 11  2  0
 11 10  1  0
 10  9  1  0
  9  7  1  0
  7  8  2  0
 11 20  1  0
 20 19  2  0
 19 17  1  0
 17 18  1  0
 17 16  2  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  2  0
 26 15  1  0
 15 14  2  0
 14 13  1  0
  8  3  1  0
 14 20  1  0
  7  6  1  0
 15 16  1  0
 13 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
 10 33  1  0
 10 34  1  0
  8 32  1  0
 19 36  1  0
 18 35  1  0
 23 37  1  0
 23 38  1  0
 23 39  1  0
 24 40  1  0
 24 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
M  END


  Mrv1533004191523452D          

 26 30  0  0  0  0            999 V2000
    7.4432    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8912    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0842    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959    0.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004   -0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209    0.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723    2.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8293    1.0256    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  2  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  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 10 25  1  0  0  0  0
 13 25  1  0  0  0  0
  7 26  2  0  0  0  0
  3 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0288910

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C2C3=C(COC2=C1)C1=CC(O)=C2OC(C)(C)C=CC2=C1O3

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O5/c1-21(2)7-6-13-19-14(9-16(22)20(13)26-21)15-10-24-17-8-11(23-3)4-5-12(17)18(15)25-19/h4-9,22H,10H2,1-3H3

> <INCHI_KEY>
AMXXXMGWYLGBLR-UHFFFAOYSA-N

> <FORMULA>
C21H18O5

> <MOLECULAR_WEIGHT>
350.37

> <EXACT_MASS>
350.11542368

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
38.38652189099906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-1(21),2(11),5,7,9,13,15,19-octaen-20-ol

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
3.732538552666666

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.055078064648583

> <JCHEM_PKA_STRONGEST_BASIC>
-2.877785361387931

> <JCHEM_POLAR_SURFACE_AREA>
61.06

> <JCHEM_REFRACTIVITY>
97.7681

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-1(21),2(11),5,7,9,13,15,19-octaen-20-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      13.894   1.274   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.864   0.130   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.357   0.450   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.327  -0.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.820  -0.374   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.344   1.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.375   2.235   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.899   3.699   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.393   4.019   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.362   2.875   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.838   1.410   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.592   0.505   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.346   1.410   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.121  -0.764   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.532   1.173   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.303   1.914   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.285   3.699   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.255   4.844   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.792   4.019   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.822   2.875   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.881   1.914   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8   26                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   25                                                  
CONECT   11   10    6   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   25                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   14   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   10   13                                                  
CONECT   26    7    3                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₁₈O₅

Average Mass

350.3700 Da

Monoisotopic Mass

350.11542 Da

IUPAC Name

7-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-1(21),2(11),5,7,9,13,15,19-octaen-20-ol

Traditional Name

7-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-1(21),2(11),5,7,9,13,15,19-octaen-20-ol

CAS Registry Number

Not Available

SMILES

COC1=CC=C2C3=C(COC2=C1)C1=CC(O)=C2OC(C)(C)C=CC2=C1O3

InChI Identifier

InChI=1S/C21H18O5/c1-21(2)7-6-13-19-14(9-16(22)20(13)26-21)15-10-24-17-8-11(23-3)4-5-12(17)18(15)25-19/h4-9,22H,10H2,1-3H3

InChI Key

AMXXXMGWYLGBLR-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Lespedeza floribunda	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Furanoisoflavonoids

Direct Parent

Pterocarpans

Alternative Parents

Substituents

Pterocarpan
2,2-dimethyl-1-benzopyran
Benzopyran
1-benzopyran
Benzofuran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Furan
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:66570 )
phenols (CHEBI:66570 )
coumestans (CHEBI:66570 )

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	4.54	ALOGPS
logP	3.73	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	9.06	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	61.06 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	97.77 m³·mol⁻¹	ChemAxon
Polarizability	38.39 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

25227612

PDB ID

Not Available

ChEBI ID

66570

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for lespeflorin h2 (NP0288910)

MOL for NP0288910 (lespeflorin h2)

3D MOL for NP0288910 (lespeflorin h2)

3D SDF for NP0288910 (lespeflorin h2)

3D-SDF for NP0288910 (lespeflorin h2)

PDB for NP0288910 (lespeflorin h2)

3D PDB for NP0288910 (lespeflorin h2)

SMILES for NP0288910 (lespeflorin h2)

INCHI for NP0288910 (lespeflorin h2)

Structure for NP0288910 (lespeflorin h2)

3D Structure for NP0288910 (lespeflorin h2)