Np mrd loader

Showing NP-Card for Samarangenin A (NP0334041)

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Record Information
Version2.0
Created at2024-09-09 21:47:31 UTC
Updated at2024-09-09 21:47:31 UTC
NP-MRD IDNP0334041
Secondary Accession NumbersNone
Natural Product Identification
Common NameSamarangenin A
DescriptionIsolated from the leaf of Syzygium samarangense (Java apple) and Syzygium aqueum (water apple). Samarangenin A is found in fruits.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334041 (Samarangenin A)


  Mrv1652305221920422D          

 60 67  0  0  1  0            999 V2000
    0.3634   -1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325   -0.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8718   -0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -0.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2257   -0.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6780    0.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564    1.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280   -3.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5068   -3.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254   -1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094   -0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3328    0.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899   -2.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8129    0.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448   -3.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4637   -0.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6139   -2.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915   -1.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776   -0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089    0.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907    2.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9160    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366    0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731   -2.7348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8088   -0.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469   -0.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844   -0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3259    0.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814    2.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3920   -0.3001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7379    1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802   -1.9167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1971   -2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991    0.5179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0036    1.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521   -1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1255    0.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062   -4.2814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2035   -1.7763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6067   -2.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702   -1.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    0.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542    0.3468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233    3.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7397   -2.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2611    0.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5794    1.3390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
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 20  3  1  0  0  0  0
 21  7  1  0  0  0  0
 22  6  2  0  0  0  0
 23  4  2  0  0  0  0
 24  8  1  0  0  0  0
 25 16  2  0  0  0  0
 25 22  1  0  0  0  0
 26 17  2  0  0  0  0
 27 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 18  2  0  0  0  0
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 29 20  2  0  0  0  0
 29 23  1  0  0  0  0
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 31 27  1  0  0  0  0
 32 30  1  0  0  0  0
 33 10  1  1  0  0  0
 33 24  1  0  0  0  0
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 34 26  1  0  0  0  0
 35 14  1  0  0  0  0
 35 31  1  0  0  0  0
 36 14  1  0  0  0  0
 36 32  2  0  0  0  0
 37 11  1  0  0  0  0
 38 12  1  0  0  0  0
 39 15  1  0  0  0  0
 40 16  1  0  0  0  0
 41 17  1  0  0  0  0
 42 18  1  0  0  0  0
 43 19  1  0  0  0  0
 44 20  1  0  0  0  0
 45 21  1  0  0  0  0
 46 28  1  0  0  0  0
 47 29  1  0  0  0  0
 48 30  1  0  0  0  0
 49 31  1  0  0  0  0
 50 32  1  0  0  0  0
 51 37  2  0  0  0  0
 52 22  1  0  0  0  0
 52 35  1  0  0  0  0
 53 23  1  0  0  0  0
 53 36  1  0  0  0  0
 54 24  1  0  0  0  0
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 55 33  1  0  0  0  0
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 24 56  1  6  0  0  0
 57 27  1  0  0  0  0
 31 58  1  6  0  0  0
 33 59  1  6  0  0  0
 35 60  1  6  0  0  0
M  END
Download

3D MOL for NP0334041 (Samarangenin A)

Download
3D SDF for NP0334041 (Samarangenin A)

  Mrv1652305221920422D          

 60 67  0  0  1  0            999 V2000
    0.3634   -1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325   -0.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8718   -0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -0.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2257   -0.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6780    0.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564    1.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280   -3.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5068   -3.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254   -1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094   -0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3328    0.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899   -2.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8129    0.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448   -3.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4637   -0.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6139   -2.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5776   -0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089    0.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907    2.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1971   -2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0036    1.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521   -1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1255    0.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2035   -1.7763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6067   -2.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702   -1.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    0.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542    0.3468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233    3.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7359    1.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996    3.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    0.1130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
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 22  6  2  0  0  0  0
 23  4  2  0  0  0  0
 24  8  1  0  0  0  0
 25 16  2  0  0  0  0
 25 22  1  0  0  0  0
 26 17  2  0  0  0  0
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 35 60  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0334041

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC3=C(O[C@]1([H])C1=CC(O)=C(O)C(O)=C1)C(=C(O)C=C3O)C1([H])C3=C(O)C=C(O)C=C3O[C@]([H])(C3=CC(O)=C(O)C(O)=C3OC3=CC(=CC(O)=C3O)C(=O)O2)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C37H28O18/c38-12-5-16(40)25-22(6-12)52-35-14-7-21(45)30(48)32(50)36(14)53-23-4-11(3-20(44)29(23)47)37(51)54-24-8-13-15(39)9-17(41)26(27(25)31(35)49)34(13)55-33(24)10-1-18(42)28(46)19(43)2-10/h1-7,9,24,27,31,33,35,38-50H,8H2/t24-,27?,31-,33-,35-/m1/s1

> <INCHI_KEY>
JENRLNPKDHPCHO-ZLLFRDDPSA-N

> <FORMULA>
C37H28O18

> <MOLECULAR_WEIGHT>
760.6074

> <EXACT_MASS>
760.127564092

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
70.76656030631814

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9R,10R,25R,33R)-3,5,15,16,20,21,22,29,31,33-decahydroxy-9-(3,4,5-trihydroxyphenyl)-8,11,18,26-tetraoxaheptacyclo[23.7.1.1^{6,10}.1^{13,17}.0^{2,7}.0^{19,24}.0^{27,32}]pentatriaconta-2,4,6,13,15,17(34),19,21,23,27,29,31-dodecaen-12-one

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.723824942666666

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.278679827359662

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.549419092642002

> <JCHEM_PKA_STRONGEST_BASIC>
-5.956981220656485

> <JCHEM_POLAR_SURFACE_AREA>
316.98

> <JCHEM_REFRACTIVITY>
184.4364000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9R,10R,25R,33R)-3,5,15,16,20,21,22,29,31,33-decahydroxy-9-(3,4,5-trihydroxyphenyl)-8,11,18,26-tetraoxaheptacyclo[23.7.1.1^{6,10}.1^{13,17}.0^{2,7}.0^{19,24}.0^{27,32}]pentatriaconta-2,4,6,13,15,17(34),19,21,23,27,29,31-dodecaen-12-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334041 (Samarangenin A)
Download
PDB for NP0334041 (Samarangenin A)
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       0.678  -3.232   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.301  -1.114   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.627  -1.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.017  -0.890   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.621  -1.253   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.599   1.211   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.265   2.980   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.346  -6.042   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.413  -5.798   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.101  -2.641   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.204  -1.829   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.821   0.274   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.768  -5.451   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.251   1.821   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.990  -6.388   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.199  -1.843   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.613  -4.271   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.544  -2.295   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.078  -0.178   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.257   0.201   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.769   4.438   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.176   0.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.815   0.636   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.123  -5.105   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.977  -0.907   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.390  -3.334   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.554  -1.497   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.344  -0.768   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.608   1.225   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.259   4.737   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.332  -0.560   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.244   3.579   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.323  -3.578   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.968  -3.924   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.532   0.967   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.740   2.121   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.097  -3.339   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.301   0.885   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.918  -7.992   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.713  -3.316   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.466  -4.205   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.184  -2.810   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.691   1.666   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -3.834   0.647   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.763   5.705   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -1.326   0.533   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -1.374   2.750   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       4.106   6.349   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.044   0.211   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.314   4.932   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -1.381  -4.298   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       7.954   1.557   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       2.230   1.819   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.954  -4.619   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       4.745  -2.988   0.000  0.00  0.00           O+0
HETATM   56  H   UNK     0       2.471  -6.500   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       8.796  -2.408   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.466  -1.834   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.523  -2.051   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.682   2.499   0.000  0.00  0.00           H+0
CONECT    1   10   18                                                       
CONECT    2   10   19                                                       
CONECT    3   11   20                                                       
CONECT    4   11   23                                                       
CONECT    5   12   16                                                       
CONECT    6   12   22                                                       
CONECT    7   14   21                                                       
CONECT    8   13   24                                                       
CONECT    9   15   17                                                       
CONECT   10    1    2   33                                                  
CONECT   11    3    4   37                                                  
CONECT   12    5    6   38                                                  
CONECT   13    8   15   34                                                  
CONECT   14    7   35   36                                                  
CONECT   15    9   13   39                                                  
CONECT   16    5   25   40                                                  
CONECT   17    9   26   41                                                  
CONECT   18    1   28   42                                                  
CONECT   19    2   28   43                                                  
CONECT   20    3   29   44                                                  
CONECT   21    7   30   45                                                  
CONECT   22    6   25   52                                                  
CONECT   23    4   29   53                                                  
CONECT   24    8   33   54   56                                             
CONECT   25   16   22   27                                                  
CONECT   26   17   27   34                                                  
CONECT   27   25   26   31   57                                             
CONECT   28   18   19   46                                                  
CONECT   29   20   23   47                                                  
CONECT   30   21   32   48                                                  
CONECT   31   27   35   49   58                                             
CONECT   32   30   36   50                                                  
CONECT   33   10   24   55   59                                             
CONECT   34   13   26   55                                                  
CONECT   35   14   31   52   60                                             
CONECT   36   14   32   53                                                  
CONECT   37   11   51   54                                                  
CONECT   38   12                                                            
CONECT   39   15                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   18                                                            
CONECT   43   19                                                            
CONECT   44   20                                                            
CONECT   45   21                                                            
CONECT   46   28                                                            
CONECT   47   29                                                            
CONECT   48   30                                                            
CONECT   49   31                                                            
CONECT   50   32                                                            
CONECT   51   37                                                            
CONECT   52   22   35                                                       
CONECT   53   23   36                                                       
CONECT   54   24   37                                                       
CONECT   55   33   34                                                       
CONECT   56   24                                                            
CONECT   57   27                                                            
CONECT   58   31                                                            
CONECT   59   33                                                            
CONECT   60   35                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  134    0
END

Download
3D PDB for NP0334041 (Samarangenin A)
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SMILES for NP0334041 (Samarangenin A)
[H][C@@]12CC3=C(O[C@]1([H])C1=CC(O)=C(O)C(O)=C1)C(=C(O)C=C3O)C1([H])C3=C(O)C=C(O)C=C3O[C@]([H])(C3=CC(O)=C(O)C(O)=C3OC3=CC(=CC(O)=C3O)C(=O)O2)[C@]1([H])O
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INCHI for NP0334041 (Samarangenin A)
InChI=1S/C37H28O18/c38-12-5-16(40)25-22(6-12)52-35-14-7-21(45)30(48)32(50)36(14)53-23-4-11(3-20(44)29(23)47)37(51)54-24-8-13-15(39)9-17(41)26(27(25)31(35)49)34(13)55-33(24)10-1-18(42)28(46)19(43)2-10/h1-7,9,24,27,31,33,35,38-50H,8H2/t24-,27?,31-,33-,35-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC37H28O18
Average Mass760.6074 Da
Monoisotopic Mass760.12756 Da
IUPAC Name(9R,10R,25R,33R)-3,5,15,16,20,21,22,29,31,33-decahydroxy-9-(3,4,5-trihydroxyphenyl)-8,11,18,26-tetraoxaheptacyclo[23.7.1.1^{6,10}.1^{13,17}.0^{2,7}.0^{19,24}.0^{27,32}]pentatriaconta-2,4,6,13,15,17(34),19,21,23,27,29,31-dodecaen-12-one
Traditional Name(9R,10R,25R,33R)-3,5,15,16,20,21,22,29,31,33-decahydroxy-9-(3,4,5-trihydroxyphenyl)-8,11,18,26-tetraoxaheptacyclo[23.7.1.1^{6,10}.1^{13,17}.0^{2,7}.0^{19,24}.0^{27,32}]pentatriaconta-2,4,6,13,15,17(34),19,21,23,27,29,31-dodecaen-12-one
CAS Registry NumberNot Available
SMILES
[H][C@@]12CC3=C(O[C@]1([H])C1=CC(O)=C(O)C(O)=C1)C(=C(O)C=C3O)C1([H])C3=C(O)C=C(O)C=C3O[C@]([H])(C3=CC(O)=C(O)C(O)=C3OC3=CC(=CC(O)=C3O)C(=O)O2)[C@]1([H])O
InChI Identifier
InChI=1S/C37H28O18/c38-12-5-16(40)25-22(6-12)52-35-14-7-21(45)30(48)32(50)36(14)53-23-4-11(3-20(44)29(23)47)37(51)54-24-8-13-15(39)9-17(41)26(27(25)31(35)49)34(13)55-33(24)10-1-18(42)28(46)19(43)2-10/h1-7,9,24,27,31,33,35,38-50H,8H2/t24-,27?,31-,33-,35-/m1/s1
InChI KeyJENRLNPKDHPCHO-ZLLFRDDPSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassBiflavonoids and polyflavonoids  
Direct ParentBiflavonoids and polyflavonoids  
Alternative Parents
Substituents
  • Proanthocyanidin
    • 

  • Bi- and polyflavonoid skeleton
    • 

  • Catechin gallate
    • 

  • Hydrolyzable tannin
    • 

  • Epigallocatechin
    • 

  • Catechin
    • 

  • Tannin
    • 

  • Hydroxyflavonoid
    • 

  • Flavan-3-ol
    • 

  • 7-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • 3'-hydroxyflavonoid
    • 

  • Flavan
    • 

  • Gallic acid or derivatives
    • 

  • Dihydroxybenzoic acid
    • 

  • Diaryl ether
    • 

  • 1-benzopyran
    • 

  • Benzopyran
    • 

  • Chromane
    • 

  • Pyrogallol derivative
    • 

  • Benzenetriol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Alkyl aryl ether
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Secondary alcohol
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Ether
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • 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
logP3.01ALOGPS
logP3.72ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)7.55ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area316.98 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity184.44 m³·mol⁻¹ChemAxon
Polarizability70.77 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019353  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10395354  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available