Np mrd loader

Showing NP-Card for Multiflorin B (NP0048791)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-03-17 21:02:14 UTC
Updated at2022-03-17 21:02:14 UTC
NP-MRD IDNP0048791
Secondary Accession NumbersNone
Natural Product Identification
Common NameMultiflorin B
Description Multiflorin B is found in Aesculus chinensis, Aesculus hippocastanum, Arthromeris mairei, Bombax malabaricum , Hypoxylon multiforme, Prunus humilis , Prunus japonica , Raphanus sativus, Rosa fujisanensis, Rosa luciae, Rosa multiflora , Rosa multiflra var. adenochaeta, Rosa mutiflora, Rosa onoei var. hakonensis, Rosa onoei var. oligantha, Rosa onoei var. onoei, Rosa paniculigera, Sinocrassula indica and Solidago canadensis.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048791 (Multiflorin B)


  Mrv0541 02241219472D          

 42 46  0  0  0  0            999 V2000
   -1.0725   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    2.2688    0.0000 O   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
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 25  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
 26 33  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 39  1  0  0  0  0
 29 30  1  0  0  0  0
 29 37  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
Download

3D MOL for NP0048791 (Multiflorin B)

Download
3D SDF for NP0048791 (Multiflorin B)

  Mrv0541 02241219472D          

 42 46  0  0  0  0            999 V2000
   -1.0725   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    2.2688    0.0000 O   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
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 25  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
 26 33  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 39  1  0  0  0  0
 29 30  1  0  0  0  0
 29 37  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048791

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c1-9-23(41-27-21(36)19(34)17(32)15(8-28)40-27)20(35)22(37)26(38-9)42-25-18(33)16-13(31)6-12(30)7-14(16)39-24(25)10-2-4-11(29)5-3-10/h2-7,9,15,17,19-23,26-32,34-37H,8H2,1H3

> <INCHI_KEY>
ZCSDEGFPWXFQLB-UHFFFAOYSA-N

> <FORMULA>
C27H30O15

> <MOLECULAR_WEIGHT>
594.5181

> <EXACT_MASS>
594.15847029

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
55.914734523427754

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
-0.5651956533333328

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.440142432126843

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433889722096167

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377575127186

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
138.16419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048791 (Multiflorin B)
Download
PDB for NP0048791 (Multiflorin B)
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      -2.002  -1.155   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.002  -2.695   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.667  -3.465   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.667  -5.005   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.002  -5.775   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -4.669  -1.155   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.669  -2.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.334  -3.465   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.334  -5.005   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.669  -5.775   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.001  -3.465   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.001  -5.005   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -7.336  -5.775   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.334  -5.775   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.999  -5.005   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.667  -5.775   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.667  -7.315   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.999  -8.085   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.334  -7.315   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.666  -8.085   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.667  -2.695   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.667  -1.155   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.667  -0.385   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.002   1.925   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.667   1.155   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.667   1.925   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.667   3.465   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.999   4.235   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.999   5.775   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.667   6.545   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.334  -1.155   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.999  -0.385   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.999   1.155   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.334   1.925   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.001   6.545   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.666   5.775   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.334   6.545   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.334   8.085   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.334   3.465   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.666   4.235   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.001   3.465   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.336   4.235   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4   21                                                  
CONECT    4    3    5   16                                                  
CONECT    5    4    9                                                       
CONECT    6    7                                                            
CONECT    7    6    8   11                                                  
CONECT    8    2    7    9                                                  
CONECT    9    5    8   10                                                  
CONECT   10    9   12                                                       
CONECT   11    7   12                                                       
CONECT   12   10   11   13                                                  
CONECT   13   12                                                            
CONECT   14   15   19                                                       
CONECT   15   14   16                                                       
CONECT   16    4   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   14   18   20                                                  
CONECT   20   19                                                            
CONECT   21    3   22                                                       
CONECT   22   21   23   32                                                  
CONECT   23   22   25                                                       
CONECT   24   25                                                            
CONECT   25   23   24   26                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   39                                                  
CONECT   29   28   30   37                                                  
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   22   31   33                                                  
CONECT   33   26   32   34                                                  
CONECT   34   33                                                            
CONECT   35   36                                                            
CONECT   36   35   37   40                                                  
CONECT   37   29   36   38                                                  
CONECT   38   37                                                            
CONECT   39   28   40                                                       
CONECT   40   36   39   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

Download
3D PDB for NP0048791 (Multiflorin B)
Download
SMILES for NP0048791 (Multiflorin B)
CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
Download
INCHI for NP0048791 (Multiflorin B)
InChI=1S/C27H30O15/c1-9-23(41-27-21(36)19(34)17(32)15(8-28)40-27)20(35)22(37)26(38-9)42-25-18(33)16-13(31)6-12(30)7-14(16)39-24(25)10-2-4-11(29)5-3-10/h2-7,9,15,17,19-23,26-32,34-37H,8H2,1H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC27H30O15
Average Mass594.5181 Da
Monoisotopic Mass594.15847 Da
IUPAC Name3-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Traditional Name3-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CAS Registry Number52657-01-9
SMILES
CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C27H30O15/c1-9-23(41-27-21(36)19(34)17(32)15(8-28)40-27)20(35)22(37)26(38-9)42-25-18(33)16-13(31)6-12(30)7-14(16)39-24(25)10-2-4-11(29)5-3-10/h2-7,9,15,17,19-23,26-32,34-37H,8H2,1H3
InChI KeyZCSDEGFPWXFQLB-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aesculus chinensisLOTUS Database
Aesculus hippocastanumLOTUS Database
Arthromeris maireiLOTUS Database
Bombax ceibaPlant
Hypoxylon multiformeFungi
Prunus humilisPlant
Prunus japonicaPlant
Prunus persicaFooDB
Raphanus sativusLOTUS Database
Rosa fujisanensisPlant
Rosa luciaePlant
Rosa multifloraPlant
Rosa multiflra var. adenochaetaPlant
Rosa mutifloraPlant
Rosa onoei var. hakonensisPlant
Rosa onoei var. oliganthaPlant
Rosa onoei var. onoeiPlant
Rosa paniculigeraPlant
Sinocrassula indicaPlant
Solidago canadensisLOTUS Database
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
    • 

  • 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
logP0.09ALOGPS
logP-0.57ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)6.43ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area245.29 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity138.16 m³·mol⁻¹ChemAxon
Polarizability55.91 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 IDFDB016492  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73981676  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available