Np mrd loader

Showing NP-Card for Isoeriocitrin (NP0046570)

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Record Information
Version2.0
Created at2022-03-17 20:08:03 UTC
Updated at2022-03-17 20:08:03 UTC
NP-MRD IDNP0046570
Secondary Accession NumbersNone
Natural Product Identification
Common NameIsoeriocitrin
Description Isoeriocitrin is found in Ailanthus integrifolia, Citrus aurantium, Citrus aurantium L. var. amara , Citrus hystrix, Citrus maxima, Citrus paradisi, Citrus sinensis, Citrus sp. , Citrus spp. and Pyrrosia serpens.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046570 (Isoeriocitrin)

114627
  Mrv0541 02271202012D          

 42 46  0  0  1  0            999 V2000
   10.0036    0.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2970   -1.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4325    0.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778   -0.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4357   -0.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4420   -1.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9972    2.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4229    3.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8550    2.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7323   -2.9681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.9537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0067   -0.0833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7228   -0.4931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7259   -1.3181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7164    1.1569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2938   -0.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7132    1.9819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0130   -1.7333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4261    2.3971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1421    1.9874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1454    1.1624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0163   -2.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8614    0.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.5213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1173   -1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  6  0  0  0
 19  1  1  1  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
 20  4  1  1  0  0  0
  4 28  1  0  0  0  0
 17  5  1  1  0  0  0
 18  6  1  6  0  0  0
 21  7  1  6  0  0  0
 23  8  1  6  0  0  0
 24  9  1  1  0  0  0
 10 26  1  0  0  0  0
 11 31  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 36  2  0  0  0  0
 14 40  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  2  0  0  0  0
 32 36  1  0  0  0  0
 33 35  1  0  0  0  0
 33 37  1  1  0  0  0
 35 36  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
Download

3D MOL for NP0046570 (Isoeriocitrin)

Download
3D SDF for NP0046570 (Isoeriocitrin)
114627
  Mrv0541 02271202012D          

 42 46  0  0  1  0            999 V2000
   10.0036    0.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2970   -1.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4325    0.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778   -0.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4357   -0.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4420   -1.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9972    2.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4229    3.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8550    2.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7323   -2.9681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.9537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0067   -0.0833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7228   -0.4931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7259   -1.3181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7164    1.1569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2938   -0.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7132    1.9819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0130   -1.7333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4261    2.3971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1421    1.9874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1454    1.1624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0163   -2.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8614    0.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.5213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1173   -1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  6  0  0  0
 19  1  1  1  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
 20  4  1  1  0  0  0
  4 28  1  0  0  0  0
 17  5  1  1  0  0  0
 18  6  1  6  0  0  0
 21  7  1  6  0  0  0
 23  8  1  6  0  0  0
 24  9  1  1  0  0  0
 10 26  1  0  0  0  0
 11 31  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 36  2  0  0  0  0
 14 40  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  2  0  0  0  0
 32 36  1  0  0  0  0
 33 35  1  0  0  0  0
 33 37  1  1  0  0  0
 35 36  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046570

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1

> <INCHI_KEY>
OBKKEZLIABHSGY-DOYQYKRZSA-N

> <FORMULA>
C27H32O15

> <MOLECULAR_WEIGHT>
596.534

> <EXACT_MASS>
596.174120354

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
58.59427118066749

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-7-{[(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}-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-0.4604510436666664

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.928027730792882

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.119827453048524

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294490695

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
136.2847

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eriodictyol 7-neohesperidoside

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0046570 (Isoeriocitrin)
Download
PDB for NP0046570 (Isoeriocitrin)
HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 114627                                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  O   UNK     0      18.673   1.385   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      17.354  -2.471   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      21.341   1.395   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      16.012  -0.166   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      21.347  -0.145   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      21.358  -3.225   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      18.661   4.464   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      21.323   6.015   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      23.996   4.485   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      20.034  -5.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      10.575  -0.203   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      13.268  -4.876   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      10.575  -4.823   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.574   3.647   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       3.907   2.107   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      18.679  -0.155   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.016  -0.920   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.022  -2.460   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.004   2.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.348  -0.931   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.998   3.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.691  -3.235   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.329   4.475   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.665   3.710   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.671   2.170   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.697  -4.776   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.008   1.405   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.681  -0.941   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.286  -0.150   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.681  -2.545   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.909  -0.973   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.909  -2.513   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.242  -0.973   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.286  -3.336   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.242  -2.513   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.575  -3.283   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.908  -0.203   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.908   1.337   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.574  -0.973   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.574   2.107   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.241  -0.203   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.241   1.337   0.000  0.00  0.00           C+0
CONECT    1   16   19                                                       
CONECT    2   20   22                                                       
CONECT    3   19   25                                                       
CONECT    4   20   28                                                       
CONECT    5   17                                                            
CONECT    6   18                                                            
CONECT    7   21                                                            
CONECT    8   23                                                            
CONECT    9   24                                                            
CONECT   10   26                                                            
CONECT   11   31   33                                                       
CONECT   12   34                                                            
CONECT   13   36                                                            
CONECT   14   40                                                            
CONECT   15   42                                                            
CONECT   16    1   17   20                                                  
CONECT   17    5   16   18                                                  
CONECT   18    6   17   22                                                  
CONECT   19    1    3   21                                                  
CONECT   20    2    4   16                                                  
CONECT   21    7   19   23                                                  
CONECT   22    2   18   26                                                  
CONECT   23    8   21   24                                                  
CONECT   24    9   23   25                                                  
CONECT   25    3   24   27                                                  
CONECT   26   10   22                                                       
CONECT   27   25                                                            
CONECT   28    4   29   30                                                  
CONECT   29   28   31                                                       
CONECT   30   28   34                                                       
CONECT   31   11   29   32                                                  
CONECT   32   31   34   36                                                  
CONECT   33   11   35   37                                                  
CONECT   34   12   30   32                                                  
CONECT   35   33   36                                                       
CONECT   36   13   32   35                                                  
CONECT   37   33   38   39                                                  
CONECT   38   37   40                                                       
CONECT   39   37   41                                                       
CONECT   40   14   38   42                                                  
CONECT   41   39   42                                                       
CONECT   42   15   40   41                                                  
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

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3D PDB for NP0046570 (Isoeriocitrin)
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SMILES for NP0046570 (Isoeriocitrin)
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
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INCHI for NP0046570 (Isoeriocitrin)
InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
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Synonyms
ValueSource
Eriodictyol 7-O-neohesperidosideChEBI
Chemical FormulaC27H32O15
Average Mass596.5340 Da
Monoisotopic Mass596.17412 Da
IUPAC Name(2S)-7-{[(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}-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one
Traditional Nameeriodictyol 7-neohesperidoside
CAS Registry Number13241-32-2
SMILES
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
InChI KeyOBKKEZLIABHSGY-DOYQYKRZSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ailanthus integrifoliaPlant
Citrus aurantiumLOTUS Database
Citrus aurantium L. var. amaraPlant
Citrus hystrixLOTUS Database
Citrus limonFooDB
Citrus maximaLOTUS Database
Citrus paradisiLOTUS Database
Citrus sinensisLOTUS Database
Citrus sp.Plant
Citrus spp.Plant
Pyrrosia serpensLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid-7-O-glycosides  
Alternative Parents
Substituents
  • Flavonoid-7-o-glycoside
    • 

  • 3'-hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • Flavanone
    • 

  • Hydroxyflavonoid
    • 

  • Flavan
    • 

  • Phenolic glycoside
    • 

  • Chromone
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Chromane
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Catechol
    • 

  • Aryl alkyl ketone
    • 

  • Aryl ketone
    • 

  • Phenol
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Oxane
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Vinylogous acid
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Polyol
    • 

  • Acetal
    • 

  • Ether
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Alcohol
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.36ALOGPS
logP-0.46ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)9.12ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area245.29 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity136.28 m³·mol⁻¹ChemAxon
Polarizability58.59 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB005037  
KNApSAcK IDC00000986  
Chemspider IDNot Available
KEGG Compound IDC09805  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNeoeriocitrin  
METLIN IDNot Available
PubChem Compound114627  
PDB IDNot Available
ChEBI ID7502  
Good Scents IDNot Available
References
General References