NP-MRD: Showing NP-Card for Ulexin C (NP0057899)

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Record Information

Version

2.0

Created at

2022-04-28 03:16:08 UTC

Updated at

2022-04-28 03:16:08 UTC

NP-MRD ID

NP0057899

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ulexin C

Description

Ulexin c 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, ulexin c is considered to be a flavonoid lipid molecule. Ulexin C is found in Ulex airensis and Ulex parviflorus. Ulexin c is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1533004261517372D          

 31 35  0  0  0  0            999 V2000
   -3.9604   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624   -1.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   -0.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149   -1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401    4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704    3.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 19  2  0  0  0  0
 12 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  2  0  0  0  0
 20 31  1  0  0  0  0
M  END

     RDKit          3D

 53 57  0  0  0  0  0  0  0  0999 V2000
    6.7228    1.0446   -4.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4803   -0.0587   -3.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4801   -1.2013   -3.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6197    0.4580   -2.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6560    0.4531   -1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389   -0.1009   -1.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965   -0.1033   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340   -0.5913   -0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571   -0.5702    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584   -1.0431    1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2023   -1.0371    2.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151   -0.5950    2.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9918   -0.6100    3.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2651   -0.1402    2.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458   -0.0502    3.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3508    0.4675    2.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7274    0.7279    3.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7750   -0.1288    2.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1299    2.1883    3.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7183    0.5101    4.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8832    0.7316    1.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5612    0.3511    1.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5811    0.3616    0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8995    0.8599   -0.6694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040   -0.1028    0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145   -0.1024   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    0.3500   -1.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714   -1.0842   -2.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8871   -1.0955   -3.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -0.5986   -2.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1964   -0.5900   -3.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8005    1.6771   -4.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5182    1.6829   -3.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9964    0.6427   -5.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4356   -0.7970   -4.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0300   -1.9830   -4.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6214   -1.6844   -2.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5850    0.8729   -1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7851    0.8306   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    0.2798    0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491   -1.4349    1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287   -1.0000    4.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7501    0.4022    2.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5789   -0.3095    1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8728   -1.1217    3.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8272    2.5031    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2448    2.2059    3.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7308    2.8482    3.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6349    0.2994    5.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4676    1.1657    0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255    1.2205   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160   -1.4793   -2.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758   -1.4847   -4.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 17 19  1  0
 17 20  1  0
 17 16  1  0
 16 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 12  2  0
 12 11  1  0
 11 10  1  0
 10  9  2  0
  9 26  1  0
 26 27  2  0
  9  8  1  0
  8 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31  2  1  0
  2  1  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 22  1  0
 26 25  1  0
  7  8  1  0
  6 30  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 24 51  1  0
 10 41  1  0
 28 52  1  0
 29 53  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  7 40  1  0
 13 42  1  0
M  END

  Mrv1533004261517372D          

 31 35  0  0  0  0            999 V2000
   -3.9604   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624   -1.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   -0.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149   -1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401    4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704    3.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 19  2  0  0  0  0
 12 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  2  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0057899

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)C1=CC2=C(O)C3=C(OC=C(C3=O)C3=CC=C4OC(C)(C)C=CC4=C3)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C25H22O6/c1-24(2)8-7-14-9-13(5-6-17(14)31-24)16-12-29-19-11-18-15(22(26)21(19)23(16)27)10-20(30-18)25(3,4)28/h5-12,26,28H,1-4H3

> <INCHI_KEY>
ZCPMFYOKWFXSAI-UHFFFAOYSA-N

> <FORMULA>
C25H22O6

> <MOLECULAR_WEIGHT>
418.445

> <EXACT_MASS>
418.141638428

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
45.96287677234797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2,2-dimethyl-2H-chromen-6-yl)-4-hydroxy-2-(2-hydroxypropan-2-yl)-5H-furo[3,2-g]chromen-5-one

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
4.593552885000001

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.630021464738672

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.302993041388806

> <JCHEM_PKA_STRONGEST_BASIC>
-2.879970585517646

> <JCHEM_POLAR_SURFACE_AREA>
89.13000000000001

> <JCHEM_REFRACTIVITY>
116.70600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ulexin C

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      -7.393  -5.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.623  -3.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.289  -4.541   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -7.956  -3.001   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.853  -2.437   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.479  -1.030   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.321  -2.276   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.861   7.607   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.851   5.893   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    9   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    7   19                                                  
CONECT   19   18    5                                                       
CONECT   20   12   21   31                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   23   31                                                  
CONECT   31   30   20                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₂O₆

Average Mass

418.4450 Da

Monoisotopic Mass

418.14164 Da

IUPAC Name

6-(2,2-dimethyl-2H-chromen-6-yl)-4-hydroxy-2-(2-hydroxypropan-2-yl)-5H-furo[3,2-g]chromen-5-one

Traditional Name

ulexin C

CAS Registry Number

Not Available

SMILES

CC(C)(O)C1=CC2=C(O)C3=C(OC=C(C3=O)C3=CC=C4OC(C)(C)C=CC4=C3)C=C2O1

InChI Identifier

InChI=1S/C25H22O6/c1-24(2)8-7-14-9-13(5-6-17(14)31-24)16-12-29-19-11-18-15(22(26)21(19)23(16)27)10-20(30-18)25(3,4)28/h5-12,26,28H,1-4H3

InChI Key

ZCPMFYOKWFXSAI-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
Ulex airensis	Plant	KNApSAcK
Ulex parviflorus	LOTUS Database	35616633

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
Hydroxyisoflavonoid
Furanoisoflavonoid skeleton
Isoflavone
Furanochromone
2,2-dimethyl-1-benzopyran
Chromone
Benzopyran
1-benzopyran
Benzofuran
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Furan
Vinylogous acid
Tertiary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavonoids (LMPK12050179 )

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	4.52	ALOGPS
logP	4.59	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	6.3	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	89.13 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	116.71 m³·mol⁻¹	ChemAxon
Polarizability	45.96 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

5323553

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Ulexin C (NP0057899)

MOL for NP0057899 (Ulexin C)

3D MOL for NP0057899 (Ulexin C)

3D SDF for NP0057899 (Ulexin C)

3D-SDF for NP0057899 (Ulexin C)

PDB for NP0057899 (Ulexin C)

3D PDB for NP0057899 (Ulexin C)

SMILES for NP0057899 (Ulexin C)

INCHI for NP0057899 (Ulexin C)

Structure for NP0057899 (Ulexin C)

3D Structure for NP0057899 (Ulexin C)