NP-MRD: Showing NP-Card for (+)-Yunnaneic acid H (NP0075914)

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Record Information

Version

1.0

Created at

2022-04-28 21:07:28 UTC

Updated at

2022-04-28 21:07:28 UTC

NP-MRD ID

NP0075914

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Yunnaneic acid H

Description

Yunnaneic acid H, also known as yunnaneate H, belongs to the class of organic compounds known as benzoxanthenes. These are organic compounds containing a benzene ring fused to a xanthene ring system. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. (+)-Yunnaneic acid H is found in Salvia yunnanensis. It was first documented in 2021 (PMID: 33530389). Based on a literature review a significant number of articles have been published on Yunnaneic acid H (PMID: 35490355) (PMID: 35490354) (PMID: 35490353) (PMID: 35490352).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223072D          

 52 57  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304282223072D          

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    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  2  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
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   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
    2.1434   -6.1875    0.0000 O   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
    3.5724   -3.7125    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
    5.0013   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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
  3  4  1  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  4 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
  7 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 39 42  1  0  0  0  0
 38 43  1  0  0  0  0
 34 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
  2 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
  1 50  1  0  0  0  0
 49 51  1  0  0  0  0
 48 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0075914

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)[C@@H](CC1=CC(O)=C(O)C=C1)OC(=O)C1=C(C(=O)O[C@H](CC2=CC(O)=C(O)C=C2)C(O)=O)C2=C3C(C=CC(O)=C3OC3=C2C=C(O)C(O)=C3)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H26O16/c37-19-4-1-14(7-22(19)40)9-27(33(44)45)51-35(48)18-11-16-3-6-21(39)32-29(16)30(17-12-24(42)25(43)13-26(17)50-32)31(18)36(49)52-28(34(46)47)10-15-2-5-20(38)23(41)8-15/h1-8,11-13,27-28,37-43H,9-10H2,(H,44,45)(H,46,47)/t27-,28-/m1/s1

> <INCHI_KEY>
CMUFBMKEQWQWFP-VSGBNLITSA-N

> <FORMULA>
C36H26O16

> <MOLECULAR_WEIGHT>
714.588

> <EXACT_MASS>
714.122084757

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
65.59064354855232

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(16-{[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-4,5,10-trihydroxy-8-oxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-15-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
5.425133814666666

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.21821229948638

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.61037138684274

> <JCHEM_PKA_STRONGEST_BASIC>
-6.257264891863181

> <JCHEM_POLAR_SURFACE_AREA>
278.03999999999996

> <JCHEM_REFRACTIVITY>
176.1391

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(16-{[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-4,5,10-trihydroxy-8-oxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-15-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid

> <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       6.668  -2.310   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  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6   50                                                  
CONECT    2    1    3   47                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8   31                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    4   14                                                  
CONECT   14   13                                                            
CONECT   15    8   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23                                                            
CONECT   27   22                                                            
CONECT   28   18   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31    7   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   44                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   39                                                            
CONECT   43   38                                                            
CONECT   44   34   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47    2   48                                                       
CONECT   48   47   49   52                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49    1                                                       
CONECT   51   49                                                            
CONECT   52   48                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Value	Source
Yunnaneate H	Generator

Chemical Formula

C₃₆H₂₆O₁₆

Average Mass

714.5880 Da

Monoisotopic Mass

714.12208 Da

IUPAC Name

(2R)-2-(16-{[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-4,5,10-trihydroxy-8-oxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-15-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

OC(=O)[C@@H](CC1=CC(O)=C(O)C=C1)OC(=O)C1=C(C(=O)O[C@H](CC2=CC(O)=C(O)C=C2)C(O)=O)C2=C3C(C=CC(O)=C3OC3=C2C=C(O)C(O)=C3)=C1

InChI Identifier

InChI=1S/C36H26O16/c37-19-4-1-14(7-22(19)40)9-27(33(44)45)51-35(48)18-11-16-3-6-21(39)32-29(16)30(17-12-24(42)25(43)13-26(17)50-32)31(18)36(49)52-28(34(46)47)10-15-2-5-20(38)23(41)8-15/h1-8,11-13,27-28,37-43H,9-10H2,(H,44,45)(H,46,47)/t27-,28-/m1/s1

InChI Key

CMUFBMKEQWQWFP-VSGBNLITSA-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
Salvia Yunnanensis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoxanthenes. These are organic compounds containing a benzene ring fused to a xanthene ring system. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Benzoxanthenes

Alternative Parents

Substituents

Benzoxanthene
2-naphthalenecarboxylic acid
2-naphthalenecarboxylic acid or derivatives
2-naphthol
3-phenylpropanoic-acid
Naphthalene
2-benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Heteroaromatic compound
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Polyol
Oxacycle
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	3.6	ALOGPS
logP	5.43	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	2.61	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	278.04 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	176.14 m³·mol⁻¹	ChemAxon
Polarizability	65.59 Å³	ChemAxon
Number of Rings	6	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00038034

Chemspider ID

8780236

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10604869

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Krzyzanowska-Kowalczyk J, Kowalczyk M, Ponczek MB, Pecio L, Nowak P, Kolodziejczyk-Czepas J: Pulmonaria obscura and Pulmonaria officinalis Extracts as Mitigators of Peroxynitrite-Induced Oxidative Stress and Cyclooxygenase-2 Inhibitors-In Vitro and In Silico Studies. Molecules. 2021 Jan 26;26(3). pii: molecules26030631. doi: 10.3390/molecules26030631. [PubMed:33530389 ]
Baumbusch J, Blakey EP, Carapellotti AM, Dohmen M, Fick DM, Kagan SH, Melendez-Torres GJ, Morgan BE, Munsterman E, Resnick B, Young HM: Nurses and the decade of healthy ageing: An unprecedented opportunity. Int J Older People Nurs. 2022 May;17(3):e12469. doi: 10.1111/opn.12469. [PubMed:35490355 ]
Hill NL, Bratlee-Whitaker E, Wion RK, Madrigal C, Bhargava S, Mogle J: Factors that influence the emotional impact of memory problems in older adults: A qualitative descriptive study. Int J Older People Nurs. 2022 May;17(3):e12439. doi: 10.1111/opn.12439. Epub 2021 Dec 8. [PubMed:35490354 ]
Polastri M, Loforte A, Swol J: "Racing team" or "orchestra" approach? Two different perspectives on providing care in emergency and critical settings. Artif Organs. 2022 May 1. doi: 10.1111/aor.14274. [PubMed:35490353 ]
Wei YF, Wang L, Xia ZY, Gou M, Sun ZY, Lv WF, Tang YQ: Microbial communities in crude oil phase and filter-graded aqueous phase from a Daqing oilfield after polymer flooding. J Appl Microbiol. 2022 May 1. doi: 10.1111/jam.15603. [PubMed:35490352 ]

Showing NP-Card for (+)-Yunnaneic acid H (NP0075914)

MOL for NP0075914 ((+)-Yunnaneic acid H)

3D MOL for NP0075914 ((+)-Yunnaneic acid H)

3D SDF for NP0075914 ((+)-Yunnaneic acid H)

3D-SDF for NP0075914 ((+)-Yunnaneic acid H)

PDB for NP0075914 ((+)-Yunnaneic acid H)

3D PDB for NP0075914 ((+)-Yunnaneic acid H)

SMILES for NP0075914 ((+)-Yunnaneic acid H)

INCHI for NP0075914 ((+)-Yunnaneic acid H)

Structure for NP0075914 ((+)-Yunnaneic acid H)

3D Structure for NP0075914 ((+)-Yunnaneic acid H)