NP-MRD: Showing NP-Card for (1s,2s,3e)-1-(3,4-dihydroxyphenyl)-5,6-dihydroxy-n-[2-(4-hydroxyphenyl)ethyl]-3-({[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}methylidene)-1,2-dihydroindene-2-carboximidic acid (NP0321562)

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Record Information

Version

2.0

Created at

2022-09-11 23:49:48 UTC

Updated at

2022-09-11 23:49:48 UTC

NP-MRD ID

NP0321562

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,3e)-1-(3,4-dihydroxyphenyl)-5,6-dihydroxy-n-[2-(4-hydroxyphenyl)ethyl]-3-({[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}methylidene)-1,2-dihydroindene-2-carboximidic acid

Description

(1S,2S,3E)-1-(3,4-dihydroxyphenyl)-5,6-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-3-({[2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}methylidene)-2,3-dihydro-1H-indene-2-carboximidic acid belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. (1s,2s,3e)-1-(3,4-dihydroxyphenyl)-5,6-dihydroxy-n-[2-(4-hydroxyphenyl)ethyl]-3-({[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}methylidene)-1,2-dihydroindene-2-carboximidic acid is found in Limoniastrum guyonianum. Based on a literature review very few articles have been published on (1S,2S,3E)-1-(3,4-dihydroxyphenyl)-5,6-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-3-({[2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}methylidene)-2,3-dihydro-1H-indene-2-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122201492D          

 44 48  0  0  1  0            999 V2000
   -0.4752    0.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1190   -4.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -4.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6462    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2962    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0300    4.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  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  2  0  0  0  0
  6  7  1  0  0  0  0
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  2 35  2  0  0  0  0
 35 36  1  4  0  0  0
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 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 38 44  1  0  0  0  0
M  END

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
    1.2001    1.3262    1.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908    1.2636    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164    0.1949   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833   -0.8182   -0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827   -1.9128   -1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   -2.0229   -2.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7219   -3.1622   -3.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823   -3.2541   -4.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207   -4.2194   -3.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969   -5.3718   -3.8986 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706   -4.1144   -1.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0494   -0.3858   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506   -0.4315   -1.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8964    1.0171    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5182    1.0269   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7487    1.8309   -0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7782    3.1828   -0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9569    3.8916   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9445    1.2148   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309122201492D          

 44 48  0  0  1  0            999 V2000
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    0.0768    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6538   -0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    1.7103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710    3.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161    4.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    5.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    4.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271    5.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300    4.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    3.5496    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 14 21  1  0  0  0  0
 13 22  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  4  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
  2 35  2  0  0  0  0
 35 36  1  4  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 38 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321562

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(\C=C1/[C@H]([C@H](C2=CC(O)=C(O)C=C12)C1=CC=C(O)C(O)=C1)C(O)=NCCC1=CC=C(O)C=C1)=NCCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H32N2O8/c37-22-6-1-19(2-7-22)11-13-35-31(43)18-26-24-16-29(41)30(42)17-25(24)32(21-5-10-27(39)28(40)15-21)33(26)34(44)36-14-12-20-3-8-23(38)9-4-20/h1-10,15-18,32-33,37-42H,11-14H2,(H,35,43)(H,36,44)/b26-18-/t32-,33+/m0/s1

> <INCHI_KEY>
GRQOHVDLWPRWAW-ZTZZHMLNSA-N

> <FORMULA>
C34H32N2O8

> <MOLECULAR_WEIGHT>
596.636

> <EXACT_MASS>
596.215865998

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
62.919410428997345

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3E)-1-(3,4-dihydroxyphenyl)-5,6-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-3-({[2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}methylidene)-2,3-dihydro-1H-indene-2-carboximidic acid

> <JCHEM_LOGP>
5.806295806666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.66225964220598

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.523336368622562

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958327294937619

> <JCHEM_POLAR_SURFACE_AREA>
186.55999999999997

> <JCHEM_REFRACTIVITY>
166.56619999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3E)-1-(3,4-dihydroxyphenyl)-5,6-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-3-({[2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}methylidene)-1,2-dihydroindene-2-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  O   UNK     0      -0.887   0.583   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.143   1.728   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.591   0.237   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.591  -2.843   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.143  -4.334   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.333  -5.798   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.698  -6.943   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.222  -8.407   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.204  -6.622   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.235  -7.767   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.680  -5.158   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.090  -2.637   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      -1.090   0.031   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -2.630   0.031   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.400   1.365   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.940   1.365   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.710   0.031   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.250   0.031   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.020   1.365   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -9.560   1.365   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -7.250   2.698   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.710   2.698   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      -0.333   3.192   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       0.698   4.337   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.222   5.802   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.253   6.946   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.777   8.411   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.807   9.555   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.313   9.235   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.344  10.379   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.789   7.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.759   6.626   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   35                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   22                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    5   13                                                  
CONECT   13   12   14   22                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   14                                                       
CONECT   22   13    4   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   28                                                       
CONECT   35    2   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   38                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,3E)-1-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-3-({[2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}methylidene)-2,3-dihydro-1H-indene-2-carboximidate	Generator

Chemical Formula

C₃₄H₃₂N₂O₈

Average Mass

596.6360 Da

Monoisotopic Mass

596.21587 Da

IUPAC Name

(1S,2S,3E)-1-(3,4-dihydroxyphenyl)-5,6-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-3-({[2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}methylidene)-2,3-dihydro-1H-indene-2-carboximidic acid

Traditional Name

(1S,2S,3E)-1-(3,4-dihydroxyphenyl)-5,6-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-3-({[2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}methylidene)-1,2-dihydroindene-2-carboximidic acid

CAS Registry Number

Not Available

SMILES

OC(\C=C1/[C@H]([C@H](C2=CC(O)=C(O)C=C12)C1=CC=C(O)C(O)=C1)C(O)=NCCC1=CC=C(O)C=C1)=NCCC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C34H32N2O8/c37-22-6-1-19(2-7-22)11-13-35-31(43)18-26-24-16-29(41)30(42)17-25(24)32(21-5-10-27(39)28(40)15-21)33(26)34(44)36-14-12-20-3-8-23(38)9-4-20/h1-10,15-18,32-33,37-42H,11-14H2,(H,35,43)(H,36,44)/b26-18-/t32-,33+/m0/s1

InChI Key

GRQOHVDLWPRWAW-ZTZZHMLNSA-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

Species Name	Source	Reference
Limoniastrum guyonianum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Indanes

Sub Class

Not Available

Direct Parent

Indanes

Alternative Parents

Substituents

Indane
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	5.81	ChemAxon
pKa (Strongest Acidic)	4.52	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	186.56 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	166.57 m³·mol⁻¹	ChemAxon
Polarizability	62.92 Å³	ChemAxon
Number of Rings	5	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

Not Available

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

162817126

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,3e)-1-(3,4-dihydroxyphenyl)-5,6-dihydroxy-n-[2-(4-hydroxyphenyl)ethyl]-3-({[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}methylidene)-1,2-dihydroindene-2-carboximidic acid (NP0321562)

MOL for NP0321562 ((1s,2s,3e)-1-(3,4-dihydroxyphenyl)-5,6-dihydroxy-n-[2-(4-hydroxyphenyl)ethyl]-3-({[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}methylidene)-1,2-dihydroindene-2-carboximidic acid)

3D MOL for NP0321562 ((1s,2s,3e)-1-(3,4-dihydroxyphenyl)-5,6-dihydroxy-n-[2-(4-hydroxyphenyl)ethyl]-3-({[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}methylidene)-1,2-dihydroindene-2-carboximidic acid)

3D SDF for NP0321562 ((1s,2s,3e)-1-(3,4-dihydroxyphenyl)-5,6-dihydroxy-n-[2-(4-hydroxyphenyl)ethyl]-3-({[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}methylidene)-1,2-dihydroindene-2-carboximidic acid)

3D-SDF for NP0321562 ((1s,2s,3e)-1-(3,4-dihydroxyphenyl)-5,6-dihydroxy-n-[2-(4-hydroxyphenyl)ethyl]-3-({[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}methylidene)-1,2-dihydroindene-2-carboximidic acid)

PDB for NP0321562 ((1s,2s,3e)-1-(3,4-dihydroxyphenyl)-5,6-dihydroxy-n-[2-(4-hydroxyphenyl)ethyl]-3-({[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}methylidene)-1,2-dihydroindene-2-carboximidic acid)

3D PDB for NP0321562 ((1s,2s,3e)-1-(3,4-dihydroxyphenyl)-5,6-dihydroxy-n-[2-(4-hydroxyphenyl)ethyl]-3-({[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}methylidene)-1,2-dihydroindene-2-carboximidic acid)

SMILES for NP0321562 ((1s,2s,3e)-1-(3,4-dihydroxyphenyl)-5,6-dihydroxy-n-[2-(4-hydroxyphenyl)ethyl]-3-({[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}methylidene)-1,2-dihydroindene-2-carboximidic acid)

INCHI for NP0321562 ((1s,2s,3e)-1-(3,4-dihydroxyphenyl)-5,6-dihydroxy-n-[2-(4-hydroxyphenyl)ethyl]-3-({[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}methylidene)-1,2-dihydroindene-2-carboximidic acid)

Structure for NP0321562 ((1s,2s,3e)-1-(3,4-dihydroxyphenyl)-5,6-dihydroxy-n-[2-(4-hydroxyphenyl)ethyl]-3-({[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}methylidene)-1,2-dihydroindene-2-carboximidic acid)

3D Structure for NP0321562 ((1s,2s,3e)-1-(3,4-dihydroxyphenyl)-5,6-dihydroxy-n-[2-(4-hydroxyphenyl)ethyl]-3-({[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}methylidene)-1,2-dihydroindene-2-carboximidic acid)