NP-MRD: Showing NP-Card for steppogenin 4'-o-β-d-glucoside (NP0250762)

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Record Information

Version

1.0

Created at

2022-09-07 13:41:53 UTC

Updated at

2022-09-07 13:41:53 UTC

NP-MRD ID

NP0250762

Secondary Accession Numbers

None

Natural Product Identification

Common Name

steppogenin 4'-o-β-d-glucoside

Description

Steppogenin 4'-O-beta-D-glucoside belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. steppogenin 4'-o-β-d-glucoside is found in Maclura tinctoria. It was first documented in 1999 (PMID: 10466226). Based on a literature review very few articles have been published on Steppogenin 4'-O-beta-D-glucoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072215412D          

 32 35  0  0  1  0            999 V2000
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    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
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  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  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 25 32  1  0  0  0  0
  2 32  1  0  0  0  0
M  END

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
    5.8919    2.1004   -0.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1460    1.1798    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6997    1.3539    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528    0.3782   -0.4963 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4948    0.4004   -0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    1.0817    0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4960    1.0735    0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3306    0.3876    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6799    0.3258    0.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4379    0.9265    1.1790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3495   -0.0502    1.6324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7338   -0.7528    0.5066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6638   -1.8619    0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0630   -2.5812   -0.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3277    0.1799   -0.4951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5622   -0.2927   -0.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5164    1.5864   -0.0236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7729    2.4019   -1.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2595    2.0997    0.6373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6144    2.9430    1.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104   -0.3096   -0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554   -0.2890   -1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -0.9963   -2.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009   -0.9554   -0.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515   -1.2144   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375   -2.5174    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5713   -2.7390    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0567   -4.0552    0.3289 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4796   -1.7101    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0101   -0.3985    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9344    0.5935    0.4866 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6652   -0.1969    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    2.3722    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632    1.1914    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.6929   -1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005    1.6345    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018    1.6300    1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082    1.3219    1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053   -1.2493    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5327   -1.5249    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0604   -2.5682    1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0334   -2.5087   -0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6181    0.2342   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2853    0.1729   -0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3647    1.6965    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9613    2.4081   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6996    2.6990   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233    3.5105    1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3657   -0.8570   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875   -0.9973   -2.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5173   -3.3205   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0337   -4.2437    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199   -1.9466    0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8926    1.5609    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 32  1  0
 32 30  2  0
 30 31  1  0
 30 29  1  0
 29 27  2  0
 27 28  1  0
 27 26  1  0
 26 25  2  0
 25 24  1  0
  5 22  1  0
 22 23  1  0
 22 21  2  0
 10 19  1  0
 19 20  1  0
 19 17  1  0
 17 18  1  0
 17 15  1  0
 15 16  1  0
 15 12  1  0
 21  8  1  0
 24  4  1  0
 25 32  1  0
 14 42  1  0
 13 40  1  0
 13 41  1  0
 12 39  1  6
 10 38  1  1
  7 37  1  0
  6 36  1  0
  4 35  1  6
  3 33  1  0
  3 34  1  0
 31 54  1  0
 29 53  1  0
 28 52  1  0
 26 51  1  0
 23 50  1  0
 21 49  1  0
 19 47  1  6
 20 48  1  0
 17 45  1  1
 18 46  1  0
 15 43  1  6
 16 44  1  0
M  END


  Mrv1652309072215412D          

 32 35  0  0  1  0            999 V2000
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    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
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  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  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 25 32  1  0  0  0  0
  2 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0250762

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1O[C@@H](OC2=CC=C(C3CC(=O)C4=C(O)C=C(O)C=C4O3)C(O)=C2)C(O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-1-2-10(11(24)5-9)14-6-13(26)17-12(25)3-8(23)4-15(17)31-14/h1-5,14,16,18-25,27-29H,6-7H2/t14?,16?,18-,19+,20?,21-/m1/s1

> <INCHI_KEY>
KQOMSODFXPHFOP-XIXRQGLNSA-N

> <FORMULA>
C21H22O11

> <MOLECULAR_WEIGHT>
450.396

> <EXACT_MASS>
450.116211528

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.61304714874433

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(2-hydroxy-4-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <JCHEM_LOGP>
0.2634746353333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.901062347732454

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.83462621942963

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343722561

> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998

> <JCHEM_REFRACTIVITY>
105.4151

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
steppogenin 4'-O-β-D-glucoside

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.668   8.470   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   24                                                  
CONECT    5    4    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   10   20                                                  
CONECT   20   19                                                            
CONECT   21    8   22                                                       
CONECT   22   21    5   23                                                  
CONECT   23   22                                                            
CONECT   24    4   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   25    2                                                  
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

View in JSmol

Synonyms

Value	Source
Steppogenin 4'-O-b-D-glucoside	Generator
Steppogenin 4'-O-β-D-glucoside	Generator

Chemical Formula

C₂₁H₂₂O₁₁

Average Mass

450.3960 Da

Monoisotopic Mass

450.11621 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OCC1O[C@@H](OC2=CC=C(C3CC(=O)C4=C(O)C=C(O)C=C4O3)C(O)=C2)C(O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-1-2-10(11(24)5-9)14-6-13(26)17-12(25)3-8(23)4-15(17)31-14/h1-5,14,16,18-25,27-29H,6-7H2/t14?,16?,18-,19+,20?,21-/m1/s1

InChI Key

KQOMSODFXPHFOP-XIXRQGLNSA-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
Maclura tinctoria	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid o-glycoside
Flavonoid-4p-o-glycoside
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Flavanone
Flavan
Phenolic glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Chromane
Benzopyran
Phenoxy compound
Aryl alkyl ketone
Aryl ketone
Phenol ether
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Oxane
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Vinylogous acid
Ketone
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Primary alcohol
Alcohol
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavanones (LMPK12140460 )

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00014331

Chemspider ID

24846497

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42608017

PDB ID

Not Available

ChEBI ID

179858

Good Scents ID

Not Available

References

General References

el-Sohly HN, Joshi A, Li XC, Ross SA: Flavonoids from Maclura tinctoria. Phytochemistry. 1999 Sep;52(1):141-5. doi: 10.1016/s0031-9422(99)00126-0. [PubMed:10466226 ]
LOTUS database [Link]

Showing NP-Card for steppogenin 4'-o-β-d-glucoside (NP0250762)

MOL for NP0250762 (steppogenin 4'-o-β-d-glucoside)

3D MOL for NP0250762 (steppogenin 4'-o-β-d-glucoside)

3D SDF for NP0250762 (steppogenin 4'-o-β-d-glucoside)

3D-SDF for NP0250762 (steppogenin 4'-o-β-d-glucoside)

PDB for NP0250762 (steppogenin 4'-o-β-d-glucoside)

3D PDB for NP0250762 (steppogenin 4'-o-β-d-glucoside)

SMILES for NP0250762 (steppogenin 4'-o-β-d-glucoside)

INCHI for NP0250762 (steppogenin 4'-o-β-d-glucoside)

Structure for NP0250762 (steppogenin 4'-o-β-d-glucoside)

3D Structure for NP0250762 (steppogenin 4'-o-β-d-glucoside)