NP-MRD: Showing NP-Card for Isorhamnetin 3-neohesperoside (NP0047172)

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Record Information

Version

2.0

Created at

2022-03-17 20:35:49 UTC

Updated at

2022-03-17 20:35:49 UTC

NP-MRD ID

NP0047172

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isorhamnetin 3-neohesperoside

Description

Isorhamnetin 3-neohesperoside is found in Blackstonia perfoliata, Calendula officinalis , Celosia argentea, Crocus antalyensis, Nerisyrenia gracilis, Nerisyrenia linearifolia, Opuntia ficus-indica, Opuntia ficus-indica var.saboten , Parietaria officinalis , Platycodon grandiflorus, Primula daonensis, Taxus chinensis, Typha angustata , Typha angustifolia, Typha latifolia and Zea mays.

Structure

MOL SDF PDB SMILES InChI

  Mrv1533007141517462D          

 54 58  0  0  1  0            999 V2000
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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 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
   -0.7145   -1.2375    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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  1  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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  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
    6.4302   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  2  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
    6.4302   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  2  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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    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   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  1  1  6  0  0  0
 10  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 13  6  1  0  0  0  0
 14  5  1  0  0  0  0
 14 12  2  0  0  0  0
 15  7  2  0  0  0  0
 16  8  1  1  0  0  0
 17 13  2  0  0  0  0
 17 15  1  0  0  0  0
 18  9  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 10  1  0  0  0  0
 25 20  1  0  0  0  0
 25 24  2  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 26  1  0  0  0  0
 29  8  1  0  0  0  0
 30 11  1  0  0  0  0
 31 12  1  0  0  0  0
 32 13  1  0  0  0  0
 18 33  1  1  0  0  0
 19 34  1  6  0  0  0
 35 20  2  0  0  0  0
 21 36  1  1  0  0  0
 22 37  1  6  0  0  0
 23 38  1  6  0  0  0
 39  2  1  0  0  0  0
 39 14  1  0  0  0  0
 40  9  1  0  0  0  0
 40 27  1  0  0  0  0
 41 15  1  0  0  0  0
 41 24  1  0  0  0  0
 42 16  1  0  0  0  0
 42 28  1  0  0  0  0
 43 25  1  0  0  0  0
 28 43  1  1  0  0  0
 26 44  1  6  0  0  0
 27 44  1  1  0  0  0
  9 45  1  1  0  0  0
 16 46  1  6  0  0  0
 18 47  1  6  0  0  0
 19 48  1  1  0  0  0
 21 49  1  1  0  0  0
 22 50  1  6  0  0  0
 23 51  1  1  0  0  0
 26 52  1  1  0  0  0
 27 53  1  6  0  0  0
 28 54  1  6  0  0  0
M  END

  Mrv1533007141517462D          

 54 58  0  0  1  0            999 V2000
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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 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
   -0.7145   -1.2375    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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  1  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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  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
    6.4302   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  2  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
    6.4302   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  2  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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    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   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  1  1  6  0  0  0
 10  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 13  6  1  0  0  0  0
 14  5  1  0  0  0  0
 14 12  2  0  0  0  0
 15  7  2  0  0  0  0
 16  8  1  1  0  0  0
 17 13  2  0  0  0  0
 17 15  1  0  0  0  0
 18  9  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 10  1  0  0  0  0
 25 20  1  0  0  0  0
 25 24  2  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 26  1  0  0  0  0
 29  8  1  0  0  0  0
 30 11  1  0  0  0  0
 31 12  1  0  0  0  0
 32 13  1  0  0  0  0
 18 33  1  1  0  0  0
 19 34  1  6  0  0  0
 35 20  2  0  0  0  0
 21 36  1  1  0  0  0
 22 37  1  6  0  0  0
 23 38  1  6  0  0  0
 39  2  1  0  0  0  0
 39 14  1  0  0  0  0
 40  9  1  0  0  0  0
 40 27  1  0  0  0  0
 41 15  1  0  0  0  0
 41 24  1  0  0  0  0
 42 16  1  0  0  0  0
 42 28  1  0  0  0  0
 43 25  1  0  0  0  0
 28 43  1  1  0  0  0
 26 44  1  6  0  0  0
 27 44  1  1  0  0  0
  9 45  1  1  0  0  0
 16 46  1  6  0  0  0
 18 47  1  6  0  0  0
 19 48  1  1  0  0  0
 21 49  1  1  0  0  0
 22 50  1  6  0  0  0
 23 51  1  1  0  0  0
 26 52  1  1  0  0  0
 27 53  1  6  0  0  0
 28 54  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0047172

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(C)O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(OC)=C(O)C=C3)O[C@]([H])(CO)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O16/c1-9-18(33)21(36)23(38)27(40-9)44-26-22(37)19(34)16(8-29)42-28(26)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,26+,27-,28-/m0/s1

> <INCHI_KEY>
QHLKSZBFIJJREC-SPSUIZEHSA-N

> <FORMULA>
C28H32O16

> <MOLECULAR_WEIGHT>
624.548

> <EXACT_MASS>
624.16903495

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
59.296051009770835

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
-0.7228669189999998

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.934079363914521

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3742878219041375

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294490695

> <JCHEM_POLAR_SURFACE_AREA>
254.51999999999992

> <JCHEM_REFRACTIVITY>
144.6274

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-JUL-15         0                                  
HETATM    1  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336  -5.390   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  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   45  H   UNK     0      12.003  -8.470   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.001  -8.470   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      13.337  -6.160   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.668  -8.470   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      10.669  -6.160   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.335  -6.160   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      12.003  -3.850   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.002  -6.160   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       9.336  -3.850   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.668  -3.850   0.000  0.00  0.00           H+0
CONECT    1    9                                                            
CONECT    2   39                                                            
CONECT    3    4   10                                                       
CONECT    4    3   12                                                       
CONECT    5   10   14                                                       
CONECT    6   11   13                                                       
CONECT    7   11   15                                                       
CONECT    8   16   29                                                       
CONECT    9    1   18   40   45                                             
CONECT   10    3    5   24                                                  
CONECT   11    6    7   30                                                  
CONECT   12    4   14   31                                                  
CONECT   13    6   17   32                                                  
CONECT   14    5   12   39                                                  
CONECT   15    7   17   41                                                  
CONECT   16    8   19   42   46                                             
CONECT   17   13   15   20                                                  
CONECT   18    9   21   33   47                                             
CONECT   19   16   22   34   48                                             
CONECT   20   17   25   35                                                  
CONECT   21   18   23   36   49                                             
CONECT   22   19   26   37   50                                             
CONECT   23   21   27   38   51                                             
CONECT   24   10   25   41                                                  
CONECT   25   20   24   43                                                  
CONECT   26   22   28   44   52                                             
CONECT   27   23   40   44   53                                             
CONECT   28   26   42   43   54                                             
CONECT   29    8                                                            
CONECT   30   11                                                            
CONECT   31   12                                                            
CONECT   32   13                                                            
CONECT   33   18                                                            
CONECT   34   19                                                            
CONECT   35   20                                                            
CONECT   36   21                                                            
CONECT   37   22                                                            
CONECT   38   23                                                            
CONECT   39    2   14                                                       
CONECT   40    9   27                                                       
CONECT   41   15   24                                                       
CONECT   42   16   28                                                       
CONECT   43   25   28                                                       
CONECT   44   26   27                                                       
CONECT   45    9                                                            
CONECT   46   16                                                            
CONECT   47   18                                                            
CONECT   48   19                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   26                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

View in JSmol

Synonyms

Value	Source
Isorhamnetin 3-O-neohesperidoside	ChEMBL

Chemical Formula

C₂₈H₃₂O₁₆

Average Mass

624.5480 Da

Monoisotopic Mass

624.16903 Da

IUPAC Name

3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

Traditional Name

3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

[H][C@@]1(C)O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(OC)=C(O)C=C3)O[C@]([H])(CO)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C28H32O16/c1-9-18(33)21(36)23(38)27(40-9)44-26-22(37)19(34)16(8-29)42-28(26)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,26+,27-,28-/m0/s1

InChI Key

QHLKSZBFIJJREC-SPSUIZEHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Blackstonia perfoliata	Plant	KNApSAcK
Calendula officinalis	Plant	KNApSAcK
Celosia argentea	LOTUS Database	35616633
Crocus antalyensis	LOTUS Database	35616633
Nerisyrenia gracilis	Plant	KNApSAcK
Nerisyrenia linearifolia	Plant	KNApSAcK
Opuntia ficus-indica	LOTUS Database	35616633
Opuntia ficus-indica var.saboten	Plant	KNApSAcK
Parietaria officinalis	Plant	KNApSAcK
Platycodon grandiflorus	LOTUS Database	35616633
Primula daonensis	LOTUS Database	35616633
Taxus chinensis	Plant	KNApSAcK
Typha angustata	Plant	KNApSAcK
Typha angustifolia	LOTUS Database	35616633
Typha latifolia	Plant	KNApSAcK
Zea mays	LOTUS Database	35616633
Zea mays L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Pyranone
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyran
Oxane
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Ether
Polyol
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	0.15	ALOGPS
logP	-0.72	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	254.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	144.63 m³·mol⁻¹	ChemAxon
Polarizability	59.3 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB007685

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Isorhamnetin 3-neohesperoside (NP0047172)

MOL for NP0047172 (Isorhamnetin 3-neohesperoside)

3D MOL for NP0047172 (Isorhamnetin 3-neohesperoside)

3D SDF for NP0047172 (Isorhamnetin 3-neohesperoside)

3D-SDF for NP0047172 (Isorhamnetin 3-neohesperoside)

PDB for NP0047172 (Isorhamnetin 3-neohesperoside)

3D PDB for NP0047172 (Isorhamnetin 3-neohesperoside)

SMILES for NP0047172 (Isorhamnetin 3-neohesperoside)

INCHI for NP0047172 (Isorhamnetin 3-neohesperoside)

Structure for NP0047172 (Isorhamnetin 3-neohesperoside)

3D Structure for NP0047172 (Isorhamnetin 3-neohesperoside)