NP-MRD: Showing NP-Card for Bergenin (NP0051715)

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Record Information

Version

2.0

Created at

2022-04-27 22:58:37 UTC

Updated at

2022-04-27 22:58:37 UTC

NP-MRD ID

NP0051715

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bergenin

Description

ZINC6403328 belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety. Bergenin is found in Actaea cimicifuga, Ardisia colorata, Ardisia crenata, Ardisia hortorum, Ardisia japonica, Astilbe chinensis, Astilbe macroflora, Astilbe rivularis , Astilbe rubra, Astilbe thunbergii, Bergenia crassifolia, Bergenia ligulata , Bergenia pacumbis, Bergenia purpurascens, Bergenia stracheyi, Brachystemma calycinum, Caesalpinia digyna , Corylopsis spp., Cuscuta lehmanniana, Dipterocarpus grandiflorus, Dorstenia prorepens, Ficus microcarpa , Ficus racemosa , Flueggea microcarpa , Flueggea virosa, Glochidion obovatum, Glochidion rubrum, Hopea utilis, Humiria balsamifera , Lotus corniculatus, Mallotus japonicus, Mallotus repandus, Peltophorum africanum, Peltophorum inerme, Peltophorum pterocarpum , Phyllanthus flexuosus, Rodgersia podophylla, Rodgersia sambucifolia, Saxifraga stolonifera, Securinega melanthesoides, Trachelospermum jasminoides, Tridax procumbens, Vateria indica, Vatica pauciflora and Woodfordia floribunda. Based on a literature review very few articles have been published on ZINC6403328.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 39 41  0  0  0  0  0  0  0  0999 V2000
    4.7714    1.6650    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402    0.8282    0.9872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290   -0.0502    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4347   -1.3285    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480   -1.7411    0.3588 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196   -2.1728   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.7829   -0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322   -0.4969   -0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408    0.3587    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662    1.6527    0.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126    0.0006   -0.7539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9802    0.7633    0.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1860    1.3630    0.0889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7331    1.7246    1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9589    2.3415    1.4014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228    0.5759   -0.6073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1003   -0.0625    0.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231   -0.4486   -1.5711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7530   -1.3356   -1.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249   -1.1220   -0.9509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0315   -2.1931   -1.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446   -2.6592   -1.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236   -3.8306   -1.7153 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875    1.1535   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057    2.0441   -0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0569    2.5396    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9903   -2.6773    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8102   -3.1754   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286    2.2776    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4932    0.6442   -1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363    2.3584   -0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7595    0.7743    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756    2.3685    1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1663    2.5251    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8690    1.2928   -1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6078   -0.7344    0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3796    0.0927   -2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3820   -2.0525   -2.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8617   -1.4810    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7 22  1  0
 22 23  2  0
 22 21  1  0
 21 20  1  0
 20 18  1  0
 18 19  1  0
 18 16  1  0
 16 17  1  0
 16 13  1  0
 13 14  1  0
 14 15  1  0
 13 12  1  0
 12 11  1  0
 11  8  1  0
  8  9  2  0
  9 10  1  0
  9  3  1  0
  8  7  1  0
 11 20  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
 20 39  1  1
 18 37  1  6
 19 38  1  0
 16 35  1  6
 17 36  1  0
 13 31  1  6
 14 32  1  0
 14 33  1  0
 15 34  1  0
 11 30  1  6
 10 29  1  0
M  END


  Mrv1652304282200582D          

 23 25  0  0  1  0            999 V2000
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.5559    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  1  0  0  0
 15 17  1  1  0  0  0
 17 18  1  0  0  0  0
 14 19  1  1  0  0  0
 13 20  1  1  0  0  0
  2 21  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0051715

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=C2C(=O)O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]3C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8+,10+,12+,13-/m1/s1

> <INCHI_KEY>
YWJXCIXBAKGUKZ-WSKMLZEPSA-N

> <FORMULA>
C14H16O9

> <MOLECULAR_WEIGHT>
328.273

> <EXACT_MASS>
328.079432095

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
30.57451847865258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R,5R,6S,7R)-5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),10,12-trien-9-one

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-1.2268229653333331

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.085367127961005

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.622672592925982

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9791924012319866

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
73.36529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,5R,6S,7R)-5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),10,12-trien-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.414   3.437   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.874  -1.897   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.184  -3.231   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.104   2.104   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.206   3.437   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.746   3.437   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.034   0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.494   3.437   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.724   4.771   0.000  0.00  0.00           C+0
CONECT    1    2    6   22                                                  
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9   16                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10    4   12                                                  
CONECT   12   11                                                            
CONECT   13    9   14   20                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15    8                                                       
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   14                                                            
CONECT   20   13                                                            
CONECT   21    2                                                            
CONECT   22    1   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₁₆O₉

Average Mass

328.2730 Da

Monoisotopic Mass

328.07943 Da

IUPAC Name

(2S,4R,5R,6S,7R)-5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),10,12-trien-9-one

Traditional Name

(2S,4R,5R,6S,7R)-5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),10,12-trien-9-one

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C2C(=O)O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]3C2=C1O

InChI Identifier

InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8+,10+,12+,13-/m1/s1

InChI Key

YWJXCIXBAKGUKZ-WSKMLZEPSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Actaea cimicifuga	LOTUS Database	35616633
Ardisia colorata	Plant	KNApSAcK
Ardisia crenata	LOTUS Database	35616633
Ardisia hortorum	Plant	KNApSAcK
Ardisia japonica	LOTUS Database	35616633
Astilbe chinensis	LOTUS Database	35616633
Astilbe macroflora	Plant	KNApSAcK
Astilbe rivularis	Plant	KNApSAcK
Astilbe rubra	LOTUS Database	35616633
Astilbe thunbergii	LOTUS Database	35616633
Bergenia crassifolia	Plant	KNApSAcK
Bergenia ligulata	Plant	KNApSAcK
Bergenia pacumbis	LOTUS Database	35616633
Bergenia purpurascens	LOTUS Database	35616633
Bergenia stracheyi	LOTUS Database	35616633
Brachystemma calycinum	LOTUS Database	35616633
Caesalpinia digyna	Plant	KNApSAcK
Corylopsis spp.	Plant	KNApSAcK
Cuscuta lehmanniana	LOTUS Database	35616633
Dipterocarpus grandiflorus	LOTUS Database	35616633
Dorstenia prorepens	LOTUS Database	35616633
Ficus microcarpa	Plant	KNApSAcK
Ficus racemosa	Plant	KNApSAcK
Flueggea microcarpa	-	KNApSAcK
Flueggea virosa	LOTUS Database	35616633
Glochidion obovatum	Plant	KNApSAcK
Glochidion rubrum	Plant	KNApSAcK
Hopea utilis	Plant	KNApSAcK
Humiria balsamifera	Plant	KNApSAcK
Lotus corniculatus	LOTUS Database	35616633
Mallotus japonicus	LOTUS Database	35616633
Mallotus repandus	Plant	KNApSAcK
Peltophorum africanum	LOTUS Database	35616633
Peltophorum inerme	Plant	KNApSAcK
Peltophorum pterocarpum	Plant	KNApSAcK
Phyllanthus flexuosus	LOTUS Database	35616633
Rodgersia podophylla	LOTUS Database	35616633
Rodgersia sambucifolia	LOTUS Database	35616633
Saxifraga stolonifera	LOTUS Database	35616633
Securinega melanthesoides	Plant	KNApSAcK
Trachelospermum jasminoides	LOTUS Database	35616633
Tridax procumbens	LOTUS Database	35616633
Vateria indica	LOTUS Database	35616633
Vatica pauciflora	LOTUS Database	35616633
Woodfordia floribunda	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Gallic acid and derivatives

Alternative Parents

Substituents

Gallic acid or derivatives
Benzopyran
Isochromane
2-benzopyran
Anisole
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monosaccharide
Oxane
Carboxylic acid ester
Lactone
Secondary alcohol
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Polyol
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1	ALOGPS
logP	-1.2	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	8.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	73.37 m³·mol⁻¹	ChemAxon
Polarizability	30.57 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12300074

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Bergenin (NP0051715)

MOL for NP0051715 (Bergenin)

3D MOL for NP0051715 (Bergenin)

3D SDF for NP0051715 (Bergenin)

3D-SDF for NP0051715 (Bergenin)

PDB for NP0051715 (Bergenin)

3D PDB for NP0051715 (Bergenin)

SMILES for NP0051715 (Bergenin)

INCHI for NP0051715 (Bergenin)

Structure for NP0051715 (Bergenin)

3D Structure for NP0051715 (Bergenin)