NP-MRD: Showing NP-Card for 4,10,14-trihydroxy-5-[(1s,9s)-5-hydroxy-9-methyl-8-oxatricyclo[7.3.1.0²,⁷]trideca-2,4,6,10-tetraen-11-yl]-1-(3-methylbut-2-en-1-yl)-2-oxo-9,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-3,5,7,11,13,15-hexaen-6-yl 2,4-dihydroxybenzoate (NP0308204)

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Record Information

Version

2.0

Created at

2022-09-11 01:50:27 UTC

Updated at

2022-09-11 01:50:27 UTC

NP-MRD ID

NP0308204

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,10,14-trihydroxy-5-[(1s,9s)-5-hydroxy-9-methyl-8-oxatricyclo[7.3.1.0²,⁷]trideca-2,4,6,10-tetraen-11-yl]-1-(3-methylbut-2-en-1-yl)-2-oxo-9,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-3,5,7,11,13,15-hexaen-6-yl 2,4-dihydroxybenzoate

Description

Sanggenon S belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. Based on a literature review very few articles have been published on Sanggenon S.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112203502D          

 52 59  0  0  1  0            999 V2000
    3.9256    3.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529    3.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    3.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573    2.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345    1.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535    1.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605    1.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8818    1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3594    0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155   -0.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942   -0.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166    0.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    0.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 46  1  0  0  0  0
 46 47  1  0  0  0  0
 35 47  1  0  0  0  0
 32 48  1  0  0  0  0
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 48 50  2  0  0  0  0
 18 50  1  0  0  0  0
 50 51  1  0  0  0  0
  6 51  1  0  0  0  0
 51 52  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309112203502D          

 52 59  0  0  1  0            999 V2000
    3.9256    3.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529    3.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    3.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573    2.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345    1.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535    1.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605    1.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8818    1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3594    0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155   -0.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942   -0.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166    0.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    0.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434   -0.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -0.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4962    0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8771   -0.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238   -0.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -1.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206   -1.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803   -2.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177   -2.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369   -3.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186   -3.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378   -3.6678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812   -2.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621   -1.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247   -0.9596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673    0.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491    0.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047    1.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261    2.3054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2625    3.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151    1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149    0.2626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3917    0.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362    0.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5213    0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2619    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176    1.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0583    1.8954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6326    1.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919    1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492    2.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519    1.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892    2.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    0.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528    1.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    2.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 20 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 38 37  1  1  0  0  0
 38 39  1  0  0  0  0
 33 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  0  0  0  0
 35 47  1  0  0  0  0
 32 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 18 50  1  0  0  0  0
 50 51  1  0  0  0  0
  6 51  1  0  0  0  0
 51 52  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0308204

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC12OC3=CC(O)=CC=C3C1(O)OC1=CC(OC(=O)C3=CC=C(O)C=C3O)=C(C(O)=C1C2=O)C1=C[C@]2(C)C[C@H](C1)C1=CC=C(O)C=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C40H34O12/c1-19(2)10-11-39-36(46)34-32(52-40(39,48)27-9-6-24(43)15-30(27)51-39)16-31(49-37(47)26-8-5-22(41)13-28(26)44)33(35(34)45)21-12-20-17-38(3,18-21)50-29-14-23(42)4-7-25(20)29/h4-10,13-16,18,20,41-45,48H,11-12,17H2,1-3H3/t20-,38-,39?,40?/m0/s1

> <INCHI_KEY>
IRBLHGVNLPRRGM-XBJVJBBJSA-N

> <FORMULA>
C40H34O12

> <MOLECULAR_WEIGHT>
706.7

> <EXACT_MASS>
706.205026535

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
73.07762884797222

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,10,14-trihydroxy-5-[(1S,9S)-5-hydroxy-9-methyl-8-oxatricyclo[7.3.1.0^{2,7}]trideca-2,4,6,10-tetraen-11-yl]-1-(3-methylbut-2-en-1-yl)-2-oxo-9,17-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-3,5,7,11,13,15-hexaen-6-yl 2,4-dihydroxybenzoate

> <JCHEM_LOGP>
8.400978914666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.278522928312398

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.6925259116220985

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4067038333389865

> <JCHEM_POLAR_SURFACE_AREA>
192.43999999999997

> <JCHEM_REFRACTIVITY>
187.9406

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4,10,14-trihydroxy-5-[(1S,9S)-5-hydroxy-9-methyl-8-oxatricyclo[7.3.1.0^{2,7}]trideca-2,4,6,10-tetraen-11-yl]-1-(3-methylbut-2-en-1-yl)-2-oxo-9,17-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-3,5,7,11,13,15-hexaen-6-yl 2,4-dihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       7.328   7.163   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.072   6.271   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.672   6.913   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.216   4.738   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.960   3.847   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.104   2.314   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.447   3.069   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.580   2.026   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.113   2.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.004   0.914   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.537   1.058   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.362  -0.486   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.829  -0.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.938   0.626   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.408   0.804   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.868  -0.666   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.252  -0.214   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.793   0.278   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.637  -0.740   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.178  -0.248   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.978  -1.266   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.674  -2.775   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.785  -3.267   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.830  -3.793   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.526  -5.303   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.682  -6.321   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.141  -5.829   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.297  -6.846   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.445  -4.319   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.289  -3.301   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.593  -1.791   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.126   1.262   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.585   1.754   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.689   3.291   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.849   4.304   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.357   5.763   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.015   2.236   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.134   0.490   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.598   0.594   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.294   1.503   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.573   0.645   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.956   1.323   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.059   2.860   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -9.442   3.538   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -6.781   3.718   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.398   3.040   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.385   4.200   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.030   2.280   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.727   3.790   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.489   1.788   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.645   2.806   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       3.342   4.315   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   15   51                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    8   15                                                  
CONECT   15   14    6   16   17                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   50                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   32                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   24   31                                                  
CONECT   31   30                                                            
CONECT   32   20   33   48                                                  
CONECT   33   32   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37   47                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38   33                                                       
CONECT   40   38   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   40   47                                                  
CONECT   47   46   35                                                       
CONECT   48   32   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   18   51                                                  
CONECT   51   50    6   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₃₄O₁₂

Average Mass

706.7000 Da

Monoisotopic Mass

706.20503 Da

IUPAC Name

4,10,14-trihydroxy-5-[(1S,9S)-5-hydroxy-9-methyl-8-oxatricyclo[7.3.1.0^{2,7}]trideca-2,4,6,10-tetraen-11-yl]-1-(3-methylbut-2-en-1-yl)-2-oxo-9,17-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-3,5,7,11,13,15-hexaen-6-yl 2,4-dihydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCC12OC3=CC(O)=CC=C3C1(O)OC1=CC(OC(=O)C3=CC=C(O)C=C3O)=C(C(O)=C1C2=O)C1=C[C@]2(C)C[C@H](C1)C1=CC=C(O)C=C1O2

InChI Identifier

InChI=1S/C40H34O12/c1-19(2)10-11-39-36(46)34-32(52-40(39,48)27-9-6-24(43)15-30(27)51-39)16-31(49-37(47)26-8-5-22(41)13-28(26)44)33(35(34)45)21-12-20-17-38(3,18-21)50-29-14-23(42)4-7-25(20)29/h4-10,13-16,18,20,41-45,48H,11-12,17H2,1-3H3/t20-,38-,39?,40?/m0/s1

InChI Key

IRBLHGVNLPRRGM-XBJVJBBJSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Chromones

Alternative Parents

Substituents

P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Chromone
Dihydroxybenzoic acid
Phenol ester
Salicylic acid or derivatives
Benzoate ester
Coumaran
Benzoic acid or derivatives
Aryl alkyl ketone
Aryl ketone
Resorcinol
Benzoyl
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Carboxylic acid ester
Ketone
Hemiacetal
Oxacycle
Polyol
Carboxylic acid derivative
Ether
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
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	8.4	ChemAxon
pKa (Strongest Acidic)	7.69	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.44 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	187.94 m³·mol⁻¹	ChemAxon
Polarizability	73.08 Å³	ChemAxon
Number of Rings	8	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

C00014565

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

101917837

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,10,14-trihydroxy-5-[(1s,9s)-5-hydroxy-9-methyl-8-oxatricyclo[7.3.1.0²,⁷]trideca-2,4,6,10-tetraen-11-yl]-1-(3-methylbut-2-en-1-yl)-2-oxo-9,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-3,5,7,11,13,15-hexaen-6-yl 2,4-dihydroxybenzoate (NP0308204)

MOL for NP0308204 (4,10,14-trihydroxy-5-[(1s,9s)-5-hydroxy-9-methyl-8-oxatricyclo[7.3.1.0²,⁷]trideca-2,4,6,10-tetraen-11-yl]-1-(3-methylbut-2-en-1-yl)-2-oxo-9,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-3,5,7,11,13,15-hexaen-6-yl 2,4-dihydroxybenzoate)

3D MOL for NP0308204 (4,10,14-trihydroxy-5-[(1s,9s)-5-hydroxy-9-methyl-8-oxatricyclo[7.3.1.0²,⁷]trideca-2,4,6,10-tetraen-11-yl]-1-(3-methylbut-2-en-1-yl)-2-oxo-9,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-3,5,7,11,13,15-hexaen-6-yl 2,4-dihydroxybenzoate)

3D SDF for NP0308204 (4,10,14-trihydroxy-5-[(1s,9s)-5-hydroxy-9-methyl-8-oxatricyclo[7.3.1.0²,⁷]trideca-2,4,6,10-tetraen-11-yl]-1-(3-methylbut-2-en-1-yl)-2-oxo-9,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-3,5,7,11,13,15-hexaen-6-yl 2,4-dihydroxybenzoate)

3D-SDF for NP0308204 (4,10,14-trihydroxy-5-[(1s,9s)-5-hydroxy-9-methyl-8-oxatricyclo[7.3.1.0²,⁷]trideca-2,4,6,10-tetraen-11-yl]-1-(3-methylbut-2-en-1-yl)-2-oxo-9,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-3,5,7,11,13,15-hexaen-6-yl 2,4-dihydroxybenzoate)

PDB for NP0308204 (4,10,14-trihydroxy-5-[(1s,9s)-5-hydroxy-9-methyl-8-oxatricyclo[7.3.1.0²,⁷]trideca-2,4,6,10-tetraen-11-yl]-1-(3-methylbut-2-en-1-yl)-2-oxo-9,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-3,5,7,11,13,15-hexaen-6-yl 2,4-dihydroxybenzoate)

3D PDB for NP0308204 (4,10,14-trihydroxy-5-[(1s,9s)-5-hydroxy-9-methyl-8-oxatricyclo[7.3.1.0²,⁷]trideca-2,4,6,10-tetraen-11-yl]-1-(3-methylbut-2-en-1-yl)-2-oxo-9,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-3,5,7,11,13,15-hexaen-6-yl 2,4-dihydroxybenzoate)

SMILES for NP0308204 (4,10,14-trihydroxy-5-[(1s,9s)-5-hydroxy-9-methyl-8-oxatricyclo[7.3.1.0²,⁷]trideca-2,4,6,10-tetraen-11-yl]-1-(3-methylbut-2-en-1-yl)-2-oxo-9,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-3,5,7,11,13,15-hexaen-6-yl 2,4-dihydroxybenzoate)

INCHI for NP0308204 (4,10,14-trihydroxy-5-[(1s,9s)-5-hydroxy-9-methyl-8-oxatricyclo[7.3.1.0²,⁷]trideca-2,4,6,10-tetraen-11-yl]-1-(3-methylbut-2-en-1-yl)-2-oxo-9,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-3,5,7,11,13,15-hexaen-6-yl 2,4-dihydroxybenzoate)

Structure for NP0308204 (4,10,14-trihydroxy-5-[(1s,9s)-5-hydroxy-9-methyl-8-oxatricyclo[7.3.1.0²,⁷]trideca-2,4,6,10-tetraen-11-yl]-1-(3-methylbut-2-en-1-yl)-2-oxo-9,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-3,5,7,11,13,15-hexaen-6-yl 2,4-dihydroxybenzoate)

3D Structure for NP0308204 (4,10,14-trihydroxy-5-[(1s,9s)-5-hydroxy-9-methyl-8-oxatricyclo[7.3.1.0²,⁷]trideca-2,4,6,10-tetraen-11-yl]-1-(3-methylbut-2-en-1-yl)-2-oxo-9,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-3,5,7,11,13,15-hexaen-6-yl 2,4-dihydroxybenzoate)