NP-MRD: Showing NP-Card for Biorobin (NP0137074)

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Record Information

Version

2.0

Created at

2022-05-30 16:40:55 UTC

Updated at

2022-05-30 16:40:55 UTC

NP-MRD ID

NP0137074

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Biorobin

Description

Biorobin 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. Biorobin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Biorobin has been detected, but not quantified in, herbs and spices and pulses. Biorobin is found in Abies nephrolepis, Acalypha indica, Achillea collina, Agrimonia eupatoria, Akebia quinata, Alangium platanifolium, Allium triquetrum, Anchusa azurea, Aristolochia kaempferi, Artemisia igniaria, Artemisia vulgaris, Aster indicus, Aster koraiensis, Astragalus adsurgens, Bruguiera rhynchopetala, Calystegia hederacea, Camellia reticulata, Camellia sinensis, Campanula barbata, Carthamus tinctorius, Casimiroa tetrameria, Cassytha filiformis, Celastrus hindsii, Centaurea hierapolitana, Chenopodium pallidicaule, Chimarrhis turbinata, Chromolaena odorata, Cistus ladanifer, Clematis terniflora, Clibadium surinamense, Clitoria ternatea, Colubrina asiatica, Consolida oliveriana, Conyza filaginoides, Crescentia alata, Cressa cretica, Crotalaria trichotoma, Dalbergia sissoo, Diospyros cathayensis, Eleutherococcus brachypus, Eleutherococcus sieboldianus, Eucommia ulmoides, Tetradium glabrifolium, Evolvulus alsinoides, Fraxinus americana, Ginkgo biloba, Glycine max, Goodyera schlechtendaliana, Gymnema sylvestre, Gynura divaricata, Hosta ventricosa, Ilex amara, Ilex dunniana, Ilex paraguariensis, Iris pseudopumila, Ixora undulata, Lathyrus clymenum, Chaiturus marrubiastrum, Limnanthes douglasii, Luculia pinceana, Lupinus luteus, Lysimachia mauritiana, Magnolia salicifolia, Marrubium velutinum, Melilotus sulcatus, Monteverdia ilicifolia, Morinda citrifolia, Morinda morindoides, Morus nigra, Onobrychis arenaria, Onobrychis grandis, Onobrychis viciifolia, Opuntia ficus-indica, Persicaria hydropiper, Physalis peruviana, Picea abies, Pinalia floribunda, Planchonella obovata, Polygala amarella, Prunus cerasus, Prunus dulcis, Pueraria montana, Rhamnus disperma, Sambucus nigra, Senna italica, Silphium perfoliatum, Sinoadina racemosa, Solanum lycocarpum, Strychnos pseudoquina, Strychnos spinosa, Stylosanthes erecta, Styphnolobium japonicum, Tordylium apulum, Trigonella spicata, Tripodanthus acutifolius, Viburnum plicatum, Volutaria lippii, Warburgia ugandensis and Wisteria floribunda. This could make biorobin a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061309522D          

 42 46  0  0  0  0            999 V2000
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 41 27  1  0  0  0  0
 42 25  1  0  0  0  0
 42 27  1  0  0  0  0
M  END

     RDKit          3D

 72 76  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061309522D          

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    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   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
   -1.4289    0.0000    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
   -1.4289   -6.6000    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
    0.0000   -7.4250    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
    1.4289   -6.6000    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
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    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  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18 15  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 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 10  1  0  0  0  0
 25 19  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 11  1  0  0  0  0
 29 12  1  0  0  0  0
 30 13  1  0  0  0  0
 31 17  1  0  0  0  0
 32 18  1  0  0  0  0
 33 19  2  0  0  0  0
 34 20  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38  8  1  0  0  0  0
 38 26  1  0  0  0  0
 39  9  1  0  0  0  0
 39 26  1  0  0  0  0
 40 14  1  0  0  0  0
 40 24  1  0  0  0  0
 41 15  1  0  0  0  0
 41 27  1  0  0  0  0
 42 25  1  0  0  0  0
 42 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137074

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O

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

> <INCHI_KEY>
RTATXGUCZHCSNG-UHFFFAOYSA-N

> <FORMULA>
C27H30O15

> <MOLECULAR_WEIGHT>
594.5181

> <EXACT_MASS>
594.15847029

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
56.89049950690541

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-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>
0.07

> <JCHEM_LOGP>
-0.5651956533333328

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.440142854592946

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433889540242962

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648686043788379

> <JCHEM_POLAR_SURFACE_AREA>
245.2899999999999

> <JCHEM_REFRACTIVITY>
138.16419999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-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

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   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       6.668   2.310   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      -1.334 -10.010   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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -5.390   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       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    4   10                                                       
CONECT    3    5   10                                                       
CONECT    4    2   11                                                       
CONECT    5    3   11                                                       
CONECT    6   12   13                                                       
CONECT    7   12   14                                                       
CONECT    8   15   38                                                       
CONECT    9    1   17   39                                                  
CONECT   10    2    3   24                                                  
CONECT   11    4    5   28                                                  
CONECT   12    6    7   29                                                  
CONECT   13    6   16   30                                                  
CONECT   14    7   16   40                                                  
CONECT   15    8   18   41                                                  
CONECT   16   13   14   19                                                  
CONECT   17    9   20   31                                                  
CONECT   18   15   21   32                                                  
CONECT   19   16   25   33                                                  
CONECT   20   17   22   34                                                  
CONECT   21   18   23   35                                                  
CONECT   22   20   26   36                                                  
CONECT   23   21   27   37                                                  
CONECT   24   10   25   40                                                  
CONECT   25   19   24   42                                                  
CONECT   26   22   38   39                                                  
CONECT   27   23   41   42                                                  
CONECT   28   11                                                            
CONECT   29   12                                                            
CONECT   30   13                                                            
CONECT   31   17                                                            
CONECT   32   18                                                            
CONECT   33   19                                                            
CONECT   34   20                                                            
CONECT   35   21                                                            
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38    8   26                                                       
CONECT   39    9   26                                                       
CONECT   40   14   24                                                       
CONECT   41   15   27                                                       
CONECT   42   25   27                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Value	Source
Kaempferol 3-robinobioside	HMDB
Kaempferol-3-O-rutinoside	HMDB

Chemical Formula

C₂₇H₃₀O₁₅

Average Mass

594.5181 Da

Monoisotopic Mass

594.15847 Da

IUPAC Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-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 Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-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 Number

Not Available

SMILES

CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

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

InChI Key

RTATXGUCZHCSNG-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Abies nephrolepis	LOTUS Database	35616633
Acalypha indica	LOTUS Database	35616633
Achillea collina	LOTUS Database	35616633
Agrimonia eupatoria	LOTUS Database	35616633
Akebia quinata	LOTUS Database	35616633
Alangium platanifolium	LOTUS Database	35616633
Allium triquetrum	LOTUS Database	35616633
Anchusa azurea	LOTUS Database	35616633
Aristolochia kaempferi	LOTUS Database	35616633
Artemisia igniaria	LOTUS Database	35616633
Artemisia vulgaris	LOTUS Database	35616633
Aster indicus	LOTUS Database	35616633
Aster koraiensis	LOTUS Database	35616633
Astragalus adsurgens	LOTUS Database	35616633
Bruguiera x rhynchopetala	LOTUS Database	35616633
Calystegia hederacea	LOTUS Database	35616633
Camellia reticulata	LOTUS Database	35616633
Camellia sinensis	LOTUS Database	35616633
Campanula barbata	LOTUS Database	35616633
Carthamus tinctorius	LOTUS Database	35616633
Casimiroa tetrameria	LOTUS Database	35616633
Cassytha filiformis	LOTUS Database	35616633
Celastrus hindsii	LOTUS Database	35616633
Centaurea hierapolitana	LOTUS Database	35616633
Chenopodium pallidicaule	LOTUS Database	35616633
Chimarrhis turbinata	LOTUS Database	35616633
Chromolaena odorata	LOTUS Database	35616633
Cistus ladanifer	LOTUS Database	35616633
Clematis terniflora	LOTUS Database	35616633
Clibadium surinamense	LOTUS Database	35616633
Clitoria ternatea	LOTUS Database	35616633
Colubrina asiatica	LOTUS Database	35616633
Consolida oliveriana	LOTUS Database	35616633
Conyza filaginoides	LOTUS Database	35616633
Crescentia alata	LOTUS Database	35616633
Cressa cretica	LOTUS Database	35616633
Crotalaria trichotoma	LOTUS Database	35616633
Dalbergia sissoo	LOTUS Database	35616633
Diospyros cathayensis	LOTUS Database	35616633
Eleutherococcus brachypus	LOTUS Database	35616633
Eleutherococcus sieboldianus	LOTUS Database	35616633
Eucommia ulmoides	LOTUS Database	35616633
Euodia fargesii	LOTUS Database	35616633
Evolvulus alsinoides	LOTUS Database	35616633
Fraxinus americana	LOTUS Database	35616633
Ginkgo biloba	LOTUS Database	35616633
Glycine max	LOTUS Database	35616633
Goodyera schlechtendaliana	LOTUS Database	35616633
Gymnema sylvestre	LOTUS Database	35616633
Gynura divaricata	LOTUS Database	35616633
Hosta ventricosa	LOTUS Database	35616633
Ilex amara	LOTUS Database	35616633
Ilex dunniana	LOTUS Database	35616633
Ilex paraguariensis	LOTUS Database	35616633
Iris pseudopumila	LOTUS Database	35616633
Ixora undulata	LOTUS Database	35616633
Lathyrus clymenum	LOTUS Database	35616633
Leonurus marrubiastrum	LOTUS Database	35616633
Limnanthes douglasii	LOTUS Database	35616633
Luculia pinceana	LOTUS Database	35616633
Lupinus luteus	LOTUS Database	35616633
Lysimachia mauritiana	LOTUS Database	35616633
Magnolia salicifolia	LOTUS Database	35616633
Marrubium velutinum	LOTUS Database	35616633
Melilotus sulcatus	LOTUS Database	35616633
Monteverdia ilicifolia	LOTUS Database	35616633
Morinda citrifolia	LOTUS Database	35616633
Morinda morindoides	LOTUS Database	35616633
Morus nigra	LOTUS Database	35616633
Onobrychis arenaria	LOTUS Database	35616633
Onobrychis grandis	LOTUS Database	35616633
Onobrychis viciifolia	LOTUS Database	35616633
Opuntia ficus-indica	LOTUS Database	35616633
Persicaria hydropiper	LOTUS Database	35616633
Physalis peruviana	LOTUS Database	35616633
Picea abies	LOTUS Database	35616633
Pinalia floribunda	LOTUS Database	35616633
Planchonella obovata	LOTUS Database	35616633
Polygala amarella	LOTUS Database	35616633
Prunus cerasus	LOTUS Database	35616633
Prunus dulcis	LOTUS Database	35616633
Pueraria montana	LOTUS Database	35616633
Rhamnus disperma	LOTUS Database	35616633
Sambucus nigra	LOTUS Database	35616633
Senna italica	LOTUS Database	35616633
Silphium perfoliatum	LOTUS Database	35616633
Sinoadina racemosa	LOTUS Database	35616633
Solanum lycocarpum	LOTUS Database	35616633
Strychnos pseudoquina	LOTUS Database	35616633
Strychnos spinosa	LOTUS Database	35616633
Stylosanthes erecta	LOTUS Database	35616633
Styphnolobium japonicum	LOTUS Database	35616633
Tordylium apulum	LOTUS Database	35616633
Trigonella spicata	LOTUS Database	35616633
Tripodanthus acutifolius	LOTUS Database	35616633
Viburnum plicatum	LOTUS Database	35616633
Volutaria lippii	LOTUS Database	35616633
Warburgia ugandensis	LOTUS Database	35616633
Wisteria floribunda	LOTUS Database	35616633

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
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Oxane
Pyran
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	0.07	ALOGPS
logP	-0.57	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	138.16 m³·mol⁻¹	ChemAxon
Polarizability	56.89 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

HMDB0037574

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB016666

KNApSAcK ID

C00005160

Chemspider ID

11208697

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12313332

PDB ID

Not Available

ChEBI ID

139410

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Biorobin (NP0137074)

MOL for NP0137074 (Biorobin)

3D MOL for NP0137074 (Biorobin)

3D SDF for NP0137074 (Biorobin)

3D-SDF for NP0137074 (Biorobin)

PDB for NP0137074 (Biorobin)

3D PDB for NP0137074 (Biorobin)

SMILES for NP0137074 (Biorobin)

INCHI for NP0137074 (Biorobin)

Structure for NP0137074 (Biorobin)

3D Structure for NP0137074 (Biorobin)