NP-MRD: Showing NP-Card for Guadial C (NP0084070)

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Record Information

Version

2.0

Created at

2022-04-29 04:55:12 UTC

Updated at

2022-04-29 04:55:12 UTC

NP-MRD ID

NP0084070

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Guadial C

Description

Guadial C is found in Psidium guajava .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206552D          

 32 36  0  0  1  0            999 V2000
    4.4745    3.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401    2.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798    1.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455    1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4852    0.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509   -0.1029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9906   -0.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646   -1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043   -2.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2699   -2.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959   -2.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372    0.9958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3029    0.4683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0173   -0.3057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194    1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289    0.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3821   -0.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961    0.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892    1.5669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3848    1.8525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975    1.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715    1.5233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592    0.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8935    0.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6675    0.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3018    0.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538    1.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881    2.0072    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
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 14 24  1  0  0  0  0
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  4 25  1  0  0  0  0
  5 26  2  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 28 31  2  0  0  0  0
  3 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

     RDKit          3D

 56 60  0  0  0  0  0  0  0  0999 V2000
   -4.2532   -1.1783   -1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3666   -0.1275   -0.7452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3660    1.1592   -1.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183   -0.7875   -0.3354 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.4141    1.0206   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7914    1.9078    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652    3.0213   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    3.9240    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1807    3.7539    1.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283    2.6663    2.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477    1.7622    1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537   -0.3756   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214   -0.7391   -1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359    0.1094   -1.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3550   -2.0105   -0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932   -2.3971   -1.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0787   -3.5327   -1.4515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953   -2.9365   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370   -4.2131    0.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5247   -2.6080    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -3.5349    1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928   -3.1689    1.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274   -1.3189    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412   -0.9661    0.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0716   -1.5322   -0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6773   -2.0540   -1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7593   -0.7011   -2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2387    1.9420    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2955    1.2790   -1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    3.1639   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    4.7749    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177    4.4647    2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5623    2.5369    3.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583    0.9325    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301    1.0260   -2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1278   -1.6936   -2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839   -4.8955    0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1058   -4.5340    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
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  2  3  1  0
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 17 12  1  0
 29 18  1  0
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 20 53  1  0
 22 54  1  0
 25 55  1  0
 27 56  1  0
M  END


  Mrv1652304292206552D          

 32 36  0  0  1  0            999 V2000
    4.4745    3.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401    2.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798    1.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455    1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4852    0.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509   -0.1029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9906   -0.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646   -1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043   -2.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2699   -2.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959   -2.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372    0.9958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3029    0.4683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0173   -0.3057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194    1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3821   -0.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961    0.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892    1.5669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3848    1.8525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7975    1.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8935    0.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6675    0.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3018    0.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538    1.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881    2.0072    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 18 21  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  1  0  0  0
  4 25  1  0  0  0  0
  5 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 28 31  2  0  0  0  0
  3 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084070

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(CC2)C[C@@H](C2=CC=CC=C2)C2=C(O)C(C=O)=C(O)C(C=O)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O5/c1-24(2)15-8-9-25(19(24)10-15)11-16(14-6-4-3-5-7-14)20-22(29)17(12-26)21(28)18(13-27)23(20)30-25/h3-7,12-13,15-16,19,28-29H,8-11H2,1-2H3/t15-,16+,19+,25+/m1/s1

> <INCHI_KEY>
XEXIXWSSHYEEDE-TZCWUCCASA-N

> <FORMULA>
C25H26O5

> <MOLECULAR_WEIGHT>
406.478

> <EXACT_MASS>
406.178023937

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
43.4307351149764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2S,4S,5'R)-5,7-dihydroxy-6',6'-dimethyl-4-phenyl-3,4-dihydrospiro[1-benzopyran-2,2'-bicyclo[3.1.1]heptane]-6,8-dicarbaldehyde

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
6.5425316533333335

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.255233906865753

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.733346125872498

> <JCHEM_PKA_STRONGEST_BASIC>
-4.952334455355726

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
114.74969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2S,4S,5'R)-5,7-dihydroxy-6',6'-dimethyl-4-phenyl-3,4-dihydrospiro[1-benzopyran-2,2'-bicyclo[3.1.1]heptane]-6,8-dicarbaldehyde

> <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       8.352   5.798   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.168   4.813   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.429   3.295   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.245   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.506   0.793   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.322  -0.192   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.582  -1.710   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.027  -2.243   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.288  -3.761   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.104  -4.745   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.659  -4.212   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.398  -2.694   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.877   0.341   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.616   1.859   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.432   0.874   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       1.899  -0.571   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       1.343   1.903   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.987   1.407   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.713  -0.108   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.553   1.414   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.727   2.925   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      -0.718   3.458   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0       1.911   3.910   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.355   3.377   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.800   2.843   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.951   0.260   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.211  -1.258   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.135   1.244   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.579   0.711   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.763   1.696   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.874   2.762   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.058   3.747   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   31                                                  
CONECT    4    3    5   25                                                  
CONECT    5    4    6   26                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    6   14                                                       
CONECT   14   13   15   24   25                                             
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15   21                                                       
CONECT   18   15   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   17   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   14                                                       
CONECT   25   14    4                                                       
CONECT   26    5   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28    3   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₆O₅

Average Mass

406.4780 Da

Monoisotopic Mass

406.17802 Da

IUPAC Name

(1'S,2S,4S,5'R)-5,7-dihydroxy-6',6'-dimethyl-4-phenyl-3,4-dihydrospiro[1-benzopyran-2,2'-bicyclo[3.1.1]heptane]-6,8-dicarbaldehyde

Traditional Name

(1'S,2S,4S,5'R)-5,7-dihydroxy-6',6'-dimethyl-4-phenyl-3,4-dihydrospiro[1-benzopyran-2,2'-bicyclo[3.1.1]heptane]-6,8-dicarbaldehyde

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(CC2)C[C@@H](C2=CC=CC=C2)C2=C(O)C(C=O)=C(O)C(C=O)=C2O1

InChI Identifier

InChI=1S/C25H26O5/c1-24(2)15-8-9-25(19(24)10-15)11-16(14-6-4-3-5-7-14)20-22(29)17(12-26)21(28)18(13-27)23(20)30-25/h3-7,12-13,15-16,19,28-29H,8-11H2,1-2H3/t15-,16+,19+,25+/m1/s1

InChI Key

XEXIXWSSHYEEDE-TZCWUCCASA-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
Psidium guajava	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	4.35	ALOGPS
logP	6.54	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	6.73	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	114.75 m³·mol⁻¹	ChemAxon
Polarizability	43.43 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Guadial C (NP0084070)

MOL for NP0084070 (Guadial C)

3D MOL for NP0084070 (Guadial C)

3D SDF for NP0084070 (Guadial C)

3D-SDF for NP0084070 (Guadial C)

PDB for NP0084070 (Guadial C)

3D PDB for NP0084070 (Guadial C)

SMILES for NP0084070 (Guadial C)

INCHI for NP0084070 (Guadial C)

Structure for NP0084070 (Guadial C)

3D Structure for NP0084070 (Guadial C)