Np mrd loader

Showing NP-Card for Casuariin (NP0333057)

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Record Information
Version2.0
Created at2024-05-04 04:44:18 UTC
Updated at2025-07-30 22:19:07 UTC
NP-MRD IDNP0333057
Natural Product DOIhttps://doi.org/10.57994/2353
Secondary Accession NumbersNone
Natural Product Identification
Common NameCasuariin
Description Casuariin was first documented in 2024 (PMID: 38359463).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0333057 (Casuariin)


  Mrv1652305221920382D          

 61 67  0  0  1  0            999 V2000
   -2.1906   -2.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951   -3.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095   -0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972   -0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668   -2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044   -2.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6837    0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417   -3.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -3.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846   -1.0412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9942   -3.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684   -2.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606    1.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1064    1.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528    1.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901    1.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691   -3.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0890    1.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   -3.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3633    1.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9973    2.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5809    2.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9064   -1.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5620    0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4655   -3.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405   -4.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8378   -0.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693   -1.7865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7916    1.5725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 60  1  1  0  0  0
 30 61  1  6  0  0  0
M  END
Download

3D MOL for NP0333057 (Casuariin)

Download
3D SDF for NP0333057 (Casuariin)

  Mrv1652305221920382D          

 61 67  0  0  1  0            999 V2000
   -2.1906   -2.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0333057

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(O)C2=C(O)C(O)=C(O)C3=C2C(=O)O[C@]1([H])[C@@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C31)[C@]1([H])OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)OC[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C34H24O22/c35-8-1-5-12(21(42)18(8)39)13-6(2-9(36)19(40)22(13)43)32(50)54-28(11(38)4-53-31(5)49)30-29-26(47)17-16(34(52)55-29)15(24(45)27(48)25(17)46)14-7(33(51)56-30)3-10(37)20(41)23(14)44/h1-3,11,26,28-30,35-48H,4H2/t11-,26-,28-,29+,30+/m1/s1

> <INCHI_KEY>
CHBITXAMNKHJCR-JNUHSSLSSA-N

> <FORMULA>
C34H24O22

> <MOLECULAR_WEIGHT>
784.5412

> <EXACT_MASS>
784.075922452

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
68.28474546656531

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(14R,15S,19R)-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
0.9673501493333334

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.6849222738701535

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.241833461629094

> <JCHEM_PKA_STRONGEST_BASIC>
-5.3562552396867185

> <JCHEM_POLAR_SURFACE_AREA>
388.42

> <JCHEM_REFRACTIVITY>
177.84360000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(14R,15S,19R)-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0333057 (Casuariin)
Download
PDB for NP0333057 (Casuariin)
HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0      -4.089  -4.434   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.351  -5.615   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.231  -0.218   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.555  -0.852   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.551  -4.519   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.062  -4.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.876   0.514   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.931  -5.723   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.266  -7.152   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.543   0.589   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.531  -1.944   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.856  -5.893   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.688  -5.468   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.833   2.054   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.799   3.201   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.579   2.261   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.155   2.848   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.236  -7.097   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.892  -7.848   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.499   2.128   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.698  -7.182   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.603  -7.006   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.145   2.861   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.595   4.727   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.951   4.374   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.935   1.908   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.171   5.314   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.208  -2.109   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.138   0.382   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.078  -0.839   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.692  -3.069   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.524  -4.688   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.006  -0.757   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.782   0.735   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.469  -5.639   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.556  -7.995   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      10.897  -0.143   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.129  -3.335   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.078  -8.387   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.808  -9.386   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.811   2.935   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.003  -8.556   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -0.771  -7.701   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.102   4.400   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.815   5.667   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.527   4.961   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.511   2.495   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       3.967   6.840   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -0.344  -3.813   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -0.983  -5.004   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       6.946  -1.977   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       6.206   0.148   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -1.929  -1.547   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       2.904  -3.483   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       3.562  -0.205   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       4.556  -1.273   0.000  0.00  0.00           O+0
HETATM   57  H   UNK     0       1.192  -0.552   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.731   3.434   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.558  -0.713   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.681   0.880   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.595  -2.289   0.000  0.00  0.00           H+0
CONECT    1    5    8                                                       
CONECT    2    6    9                                                       
CONECT    3    7   10                                                       
CONECT    4   11   53                                                       
CONECT    5    1   12   31                                                  
CONECT    6    2   13   32                                                  
CONECT    7    3   14   33                                                  
CONECT    8    1   18   35                                                  
CONECT    9    2   19   36                                                  
CONECT   10    3   20   37                                                  
CONECT   11    4   28   38   57                                             
CONECT   12    5   13   21                                                  
CONECT   13    6   12   22                                                  
CONECT   14    7   15   23                                                  
CONECT   15   14   16   24                                                  
CONECT   16   15   17   34                                                  
CONECT   17   16   25   26                                                  
CONECT   18    8   21   39                                                  
CONECT   19    9   22   40                                                  
CONECT   20   10   23   41                                                  
CONECT   21   12   18   42                                                  
CONECT   22   13   19   43                                                  
CONECT   23   14   20   44                                                  
CONECT   24   15   27   45                                                  
CONECT   25   17   27   46                                                  
CONECT   26   17   29   47   58                                             
CONECT   27   24   25   48                                                  
CONECT   28   11   30   54   59                                             
CONECT   29   26   30   55   60                                             
CONECT   30   28   29   56   61                                             
CONECT   31    5   49   53                                                  
CONECT   32    6   50   54                                                  
CONECT   33    7   51   56                                                  
CONECT   34   16   52   55                                                  
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
CONECT   41   20                                                            
CONECT   42   21                                                            
CONECT   43   22                                                            
CONECT   44   23                                                            
CONECT   45   24                                                            
CONECT   46   25                                                            
CONECT   47   26                                                            
CONECT   48   27                                                            
CONECT   49   31                                                            
CONECT   50   32                                                            
CONECT   51   33                                                            
CONECT   52   34                                                            
CONECT   53    4   31                                                       
CONECT   54   28   32                                                       
CONECT   55   29   34                                                       
CONECT   56   30   33                                                       
CONECT   57   11                                                            
CONECT   58   26                                                            
CONECT   59   28                                                            
CONECT   60   29                                                            
CONECT   61   30                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  134    0
END

Download
3D PDB for NP0333057 (Casuariin)
Download
SMILES for NP0333057 (Casuariin)
[H][C@@]1(O)C2=C(O)C(O)=C(O)C3=C2C(=O)O[C@]1([H])[C@@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C31)[C@]1([H])OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)OC[C@@]1([H])O
Download
INCHI for NP0333057 (Casuariin)
InChI=1S/C34H24O22/c35-8-1-5-12(21(42)18(8)39)13-6(2-9(36)19(40)22(13)43)32(50)54-28(11(38)4-53-31(5)49)30-29-26(47)17-16(34(52)55-29)15(24(45)27(48)25(17)46)14-7(33(51)56-30)3-10(37)20(41)23(14)44/h1-3,11,26,28-30,35-48H,4H2/t11-,26-,28-,29+,30+/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC34H24O22
Average Mass784.5412 Da
Monoisotopic Mass784.07592 Da
IUPAC Name(14R,15S,19R)-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione
Traditional Name(14R,15S,19R)-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione
CAS Registry NumberNot Available
SMILES
[H][C@@]1(O)C2=C(O)C(O)=C(O)C3=C2C(=O)O[C@]1([H])[C@@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C31)[C@]1([H])OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)OC[C@@]1([H])O
InChI Identifier
InChI=1S/C34H24O22/c35-8-1-5-12(21(42)18(8)39)13-6(2-9(36)19(40)22(13)43)32(50)54-28(11(38)4-53-31(5)49)30-29-26(47)17-16(34(52)55-29)15(24(45)27(48)25(17)46)14-7(33(51)56-30)3-10(37)20(41)23(14)44/h1-3,11,26,28-30,35-48H,4H2/t11-,26-,28-,29+,30+/m1/s1
InChI KeyCHBITXAMNKHJCR-JNUHSSLSSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)benjamin.metoyer@gmail.comPolyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, FranceBenjamin Métoyer2024-05-04View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)benjamin.metoyer@gmail.comPolyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, FranceBenjamin Métoyer2024-05-04View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)benjamin.metoyer@gmail.comPolyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, FranceBenjamin Métoyer2024-05-04View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)benjamin.metoyer@gmail.comPolyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, FranceBenjamin Métoyer2024-05-04View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)benjamin.metoyer@gmail.comPolyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, FranceBenjamin Métoyer2024-05-04View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)benjamin.metoyer@gmail.comPolyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, FranceBenjamin Métoyer2024-05-04View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600.27, CD3OD, simulated)benjamin.metoyer@gmail.comInstitut des sciences de la vigne et du vinMétoyer2024-05-04View Spectrum
Species
Species of Origin
Species NameSourceReference
Castanea sativa
      Not Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassTannins  
Sub ClassHydrolyzable tannins  
Direct ParentHydrolyzable tannins  
Alternative Parents
Substituents
  • Hydrolyzable tannin
    • 

  • Tetracarboxylic acid or derivatives
    • 

  • Gallic acid or derivatives
    • 

  • Benzopyran
    • 

  • Isochromane
    • 

  • 2-benzopyran
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Benzenoid
    • 

  • Carboxylic acid ester
    • 

  • Lactone
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Carboxylic acid derivative
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.21ALOGPS
logP0.97ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)7.24ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area388.42 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity177.84 m³·mol⁻¹ChemAxon
Polarizability68.28 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018783  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14035442  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. DOI: 10.1021/acs.jnatprod.3c00524
  2. PMID: 38359463