Np mrd loader

Showing NP-Card for 6-Hydroxykaempferol 3-rutinoside 6-glucoside (NP0049649)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-03-17 21:15:53 UTC
Updated at2022-03-17 21:15:53 UTC
NP-MRD IDNP0049649
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-Hydroxykaempferol 3-rutinoside 6-glucoside
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0049649 (6-Hydroxykaempferol 3-rutinoside 6-glucoside)


  Mrv0541 02241211562D          

 54 59  0  0  0  0            999 V2000
   -0.3582   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9301   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9301   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437   -3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -4.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437   -4.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -2.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9301   -4.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    3.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    3.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    3.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    4.3309    0.0000 O   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 25  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 53  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 43  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 45  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 48  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 50  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 52  1  0  0  0  0
 45 46  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 54  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
Download

3D MOL for NP0049649 (6-Hydroxykaempferol 3-rutinoside 6-glucoside)

Download
3D SDF for NP0049649 (6-Hydroxykaempferol 3-rutinoside 6-glucoside)

  Mrv0541 02241211562D          

 54 59  0  0  0  0            999 V2000
   -0.3582   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9301   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9301   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437   -3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -4.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437   -4.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -2.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9301   -4.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    3.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    3.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    3.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    4.3309    0.0000 O   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 25  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 53  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 43  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 45  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 48  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 50  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 52  1  0  0  0  0
 45 46  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 54  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049649

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OCC2OC(OC3=C(OC4=C(C(O)=C(OC5OC(CO)C(O)C(O)C5O)C(O)=C4)C3=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O21/c1-9-17(37)22(42)25(45)31(49-9)48-8-15-19(39)24(44)27(47)33(52-15)54-30-21(41)16-13(50-28(30)10-2-4-11(35)5-3-10)6-12(36)29(20(16)40)53-32-26(46)23(43)18(38)14(7-34)51-32/h2-6,9,14-15,17-19,22-27,31-40,42-47H,7-8H2,1H3

> <INCHI_KEY>
NEXCWFVNYYIZCR-UHFFFAOYSA-N

> <FORMULA>
C33H40O21

> <MOLECULAR_WEIGHT>
772.6581

> <EXACT_MASS>
772.206208342

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
73.6137040398953

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-3.1368290683333324

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.502023981056686

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.814715737087337

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789490182446034

> <JCHEM_POLAR_SURFACE_AREA>
344.67

> <JCHEM_REFRACTIVITY>
172.28950000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0049649 (6-Hydroxykaempferol 3-rutinoside 6-glucoside)
Download
PDB for NP0049649 (6-Hydroxykaempferol 3-rutinoside 6-glucoside)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -0.669  -1.155   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.669  -2.695   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.666  -3.465   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.666  -5.005   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.669  -5.775   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.000  -1.155   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.000  -2.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.333  -3.465   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.333  -5.005   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.000  -5.775   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -6.002  -1.155   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.002  -2.695   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.336  -3.465   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.336  -5.005   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -8.668  -5.775   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.334  -5.775   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.999  -5.005   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.667  -5.775   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.667  -7.315   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.999  -8.084   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.334  -7.315   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.668  -8.084   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.335  -5.775   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.001  -5.005   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.001  -3.465   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.335  -2.695   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.667  -3.465   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.667  -5.005   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.002  -5.775   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.002  -7.315   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.336  -8.084   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.667  -2.695   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.667  -1.155   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.333  -0.385   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.333   1.155   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.000   1.925   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.000   3.465   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.666   4.235   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.669   3.465   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.001   4.235   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.335   3.465   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.334  -1.155   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.999  -0.385   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.999   1.155   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.667   1.925   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.667   3.465   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.000   6.544   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.666   5.775   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.669   6.544   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.001   5.775   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -3.335   6.544   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       7.334   1.925   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -8.668  -2.695   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -0.669   8.084   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4   24                                                       
CONECT    6    7                                                            
CONECT    7    3    6    8                                                  
CONECT    8    7    9   32                                                  
CONECT    9    8   10   18                                                  
CONECT   10    4    9                                                       
CONECT   11   12                                                            
CONECT   12   11   13   27                                                  
CONECT   13   12   14   53                                                  
CONECT   14   13   15   29                                                  
CONECT   15   14                                                            
CONECT   16   17   21                                                       
CONECT   17   16   18                                                       
CONECT   18    9   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   16   20   22                                                  
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24    5   23   25                                                  
CONECT   25    2   24   26                                                  
CONECT   26   25   27                                                       
CONECT   27   12   26   28                                                  
CONECT   28   27   29                                                       
CONECT   29   14   28   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32    8   33                                                       
CONECT   33   32   34   43                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   45                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   48                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   50                                                  
CONECT   41   40                                                            
CONECT   42   43                                                            
CONECT   43   33   42   44                                                  
CONECT   44   43   45   52                                                  
CONECT   45   35   44   46                                                  
CONECT   46   45                                                            
CONECT   47   48                                                            
CONECT   48   38   47   49                                                  
CONECT   49   48   50   54                                                  
CONECT   50   40   49   51                                                  
CONECT   51   50                                                            
CONECT   52   44                                                            
CONECT   53   13                                                            
CONECT   54   49                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

Download
3D PDB for NP0049649 (6-Hydroxykaempferol 3-rutinoside 6-glucoside)
Download
SMILES for NP0049649 (6-Hydroxykaempferol 3-rutinoside 6-glucoside)
CC1OC(OCC2OC(OC3=C(OC4=C(C(O)=C(OC5OC(CO)C(O)C(O)C5O)C(O)=C4)C3=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O
Download
INCHI for NP0049649 (6-Hydroxykaempferol 3-rutinoside 6-glucoside)
InChI=1S/C33H40O21/c1-9-17(37)22(42)25(45)31(49-9)48-8-15-19(39)24(44)27(47)33(52-15)54-30-21(41)16-13(50-28(30)10-2-4-11(35)5-3-10)6-12(36)29(20(16)40)53-32-26(46)23(43)18(38)14(7-34)51-32/h2-6,9,14-15,17-19,22-27,31-40,42-47H,7-8H2,1H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC33H40O21
Average Mass772.6581 Da
Monoisotopic Mass772.20621 Da
IUPAC Name5,7-dihydroxy-2-(4-hydroxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one
Traditional Name5,7-dihydroxy-2-(4-hydroxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-4-one
CAS Registry Number145134-63-0
SMILES
CC1OC(OCC2OC(OC3=C(OC4=C(C(O)=C(OC5OC(CO)C(O)C(O)C5O)C(O)=C4)C3=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C33H40O21/c1-9-17(37)22(42)25(45)31(49-9)48-8-15-19(39)24(44)27(47)33(52-15)54-30-21(41)16-13(50-28(30)10-2-4-11(35)5-3-10)6-12(36)29(20(16)40)53-32-26(46)23(43)18(38)14(7-34)51-32/h2-6,9,14-15,17-19,22-27,31-40,42-47H,7-8H2,1H3
InChI KeyNEXCWFVNYYIZCR-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Carthamus tinctoriusFooDB
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.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid-3-O-glycosides  
Alternative Parents
Substituents
  • Flavonoid-3-o-glycoside
    • 

  • Hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Flavone
    • 

  • Phenolic glycoside
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Chromone
    • 

  • Disaccharide
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Pyranone
    • 

  • Monocyclic benzene moiety
    • 

  • Oxane
    • 

  • Pyran
    • 

  • Benzenoid
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous acid
    • 

  • Secondary alcohol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Polyol
    • 

  • Primary alcohol
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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-0.78ALOGPS
logP-3.1ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)6.81ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area344.67 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity172.29 m³·mol⁻¹ChemAxon
Polarizability73.61 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020237  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74978444  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available