NP-MRD: Showing NP-Card for Gaudichaudiic acid I (NP0085857)

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Record Information

Version

2.0

Created at

2022-04-29 06:18:14 UTC

Updated at

2022-04-29 06:18:14 UTC

NP-MRD ID

NP0085857

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gaudichaudiic acid I

Description

Gaudichaudiic acid I is found in Garcinia gaudichaudii.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208182D          

 50 56  0  0  1  0            999 V2000
    6.6578   -1.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652304292208182D          

 50 56  0  0  1  0            999 V2000
    6.6578   -1.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3095   -0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4880   -0.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518   -1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2198   -0.8740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9265   -1.6731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9108   -2.5663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176   -3.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174   -2.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173   -1.4720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3545   -1.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818   -0.3342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8450    0.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696    1.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568    2.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601    2.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761    3.1032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4472    3.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407    2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033    0.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3229    0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199    0.2767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2122   -0.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6809   -1.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543   -0.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659   -0.1709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2867    0.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863   -1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1429    0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6194    1.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5764    2.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185    2.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0470    2.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2480    2.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7560    3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409    1.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9173    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7388    1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8894    2.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    1.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7860    0.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6075    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0839    0.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9054    0.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2505    0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7741   -0.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3307   -1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9525   -0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 15 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 10 25  1  0  0  0  0
 11 26  2  0  0  0  0
  5 27  1  1  0  0  0
  5 28  1  0  0  0  0
 12 28  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  1  0  0  0
  4 30  2  0  0  0  0
  3 31  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 38 43  2  0  0  0  0
  2 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 44 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0085857

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12[C@@H](OCC)[C@@H]3C[C@H]4C(C)(C)O[C@@](CC=C(C)C(O)=O)(C3=O)[C@@]14OC1=C(C3=C(C(O)=C1C2=O)C1=C(C=CC(C)=C1)C(C)(C)O3)C(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C40H46O9/c1-11-36(5,6)28-32-25(21-17-19(3)13-14-23(21)37(7,8)47-32)29(41)26-30(42)27-31(46-12-2)22-18-24-38(9,10)49-39(34(22)43,16-15-20(4)35(44)45)40(24,27)48-33(26)28/h11,13-15,17,22,24,27,31,41H,1,12,16,18H2,2-10H3,(H,44,45)/t22-,24-,27+,31-,39-,40-/m0/s1

> <INCHI_KEY>
XRWTUHQDTBWRSS-SCOVIQHKSA-N

> <FORMULA>
C40H46O9

> <MOLECULAR_WEIGHT>
670.799

> <EXACT_MASS>
670.314183061

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
73.76230841800871

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1S,2S,19R,20S,21S,23R)-20-ethoxy-16-hydroxy-8,8,12,25,25-pentamethyl-5-(2-methylbut-3-en-2-yl)-18,22-dioxo-3,7,24-trioxaheptacyclo[19.4.1.0^{2,19}.0^{2,23}.0^{4,17}.0^{6,15}.0^{9,14}]hexacosa-4,6(15),9(14),10,12,16-hexaen-23-yl]-2-methylbut-2-enoic acid

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
7.628533322333334

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.246507079118999

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6739150970152257

> <JCHEM_PKA_STRONGEST_BASIC>
-3.842202415373713

> <JCHEM_POLAR_SURFACE_AREA>
128.59

> <JCHEM_REFRACTIVITY>
184.3484

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1S,2S,19R,20S,21S,23R)-20-ethoxy-16-hydroxy-8,8,12,25,25-pentamethyl-5-(2-methylbut-3-en-2-yl)-18,22-dioxo-3,7,24-trioxaheptacyclo[19.4.1.0^{2,19}.0^{2,23}.0^{4,17}.0^{6,15}.0^{9,14}]hexacosa-4,6(15),9(14),10,12,16-hexaen-23-yl]-2-methylbut-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0      12.428  -2.198   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      11.778  -0.756   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.244  -0.615   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.430  -1.955   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.877  -1.632   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.329  -3.123   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.300  -4.790   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.193  -5.934   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.699  -5.559   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.819  -2.748   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.395  -2.121   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.006  -0.624   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.311   1.395   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.917   2.928   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.959   4.135   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.525   5.567   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.049   5.793   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.568   6.773   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.436   3.909   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.553   0.087   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.336   1.429   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.582   1.628   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.025   3.313   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.637   0.517   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.996  -1.178   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.138  -3.187   0.000  0.00  0.00           O+0
HETATM   27  H   UNK     0       8.688  -0.322   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0       6.843  -0.319   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.002   0.842   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      10.054  -3.481   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.600   0.784   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.489   2.041   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.409   3.775   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.808   3.877   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.288   5.245   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.796   5.292   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.744   6.506   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.023   1.900   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.912   3.157   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      14.446   3.015   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.727   4.638   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.973   3.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.667   0.501   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.201   0.359   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.090   1.617   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.623   1.475   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.268   0.076   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.378  -1.181   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.417  -2.457   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.845  -1.039   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   43                                                  
CONECT    3    2    4   31                                                  
CONECT    4    3    5   30                                                  
CONECT    5    4    6   27   28                                             
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    6   11   25                                                  
CONECT   11   10   12   26                                                  
CONECT   12   11   13   20   28                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   15                                                            
CONECT   20   12   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   28                                                  
CONECT   25   24   10                                                       
CONECT   26   11                                                            
CONECT   27    5                                                            
CONECT   28    5   12   24   29                                             
CONECT   29   28   31                                                       
CONECT   30    4                                                            
CONECT   31    3   29   32                                                  
CONECT   32   31   33   38                                                  
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37                                                       
CONECT   37   36                                                            
CONECT   38   32   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42   45                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   38    2   44                                                  
CONECT   44   43   45   50                                                  
CONECT   45   44   40   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   44                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₆O₉

Average Mass

670.7990 Da

Monoisotopic Mass

670.31418 Da

IUPAC Name

4-[(1S,2S,19R,20S,21S,23R)-20-ethoxy-16-hydroxy-8,8,12,25,25-pentamethyl-5-(2-methylbut-3-en-2-yl)-18,22-dioxo-3,7,24-trioxaheptacyclo[19.4.1.0^{2,19}.0^{2,23}.0^{4,17}.0^{6,15}.0^{9,14}]hexacosa-4,6(15),9(14),10,12,16-hexaen-23-yl]-2-methylbut-2-enoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12[C@@H](OCC)[C@@H]3C[C@H]4C(C)(C)O[C@@](CC=C(C)C(O)=O)(C3=O)[C@@]14OC1=C(C3=C(C(O)=C1C2=O)C1=C(C=CC(C)=C1)C(C)(C)O3)C(C)(C)C=C

InChI Identifier

InChI=1S/C40H46O9/c1-11-36(5,6)28-32-25(21-17-19(3)13-14-23(21)37(7,8)47-32)29(41)26-30(42)27-31(46-12-2)22-18-24-38(9,10)49-39(34(22)43,16-15-20(4)35(44)45)40(24,27)48-33(26)28/h11,13-15,17,22,24,27,31,41H,1,12,16,18H2,2-10H3,(H,44,45)/t22-,24-,27+,31-,39-,40-/m0/s1

InChI Key

XRWTUHQDTBWRSS-SCOVIQHKSA-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
Garcinia gaudichaudii	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	5.38	ALOGPS
logP	7.63	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	128.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	184.35 m³·mol⁻¹	ChemAxon
Polarizability	73.76 Å³	ChemAxon
Number of Rings	7	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

Not Available

References

General References

Not Available

Showing NP-Card for Gaudichaudiic acid I (NP0085857)

MOL for NP0085857 (Gaudichaudiic acid I)

3D MOL for NP0085857 (Gaudichaudiic acid I)

3D SDF for NP0085857 (Gaudichaudiic acid I)

3D-SDF for NP0085857 (Gaudichaudiic acid I)

PDB for NP0085857 (Gaudichaudiic acid I)

3D PDB for NP0085857 (Gaudichaudiic acid I)

SMILES for NP0085857 (Gaudichaudiic acid I)

INCHI for NP0085857 (Gaudichaudiic acid I)

Structure for NP0085857 (Gaudichaudiic acid I)

3D Structure for NP0085857 (Gaudichaudiic acid I)