NP-MRD: Showing NP-Card for 7,7'-diethyl-1,1',3',4',5',6',8,8'-octahydroxy-[2,2'-binaphthalene]-3,4,5,6-tetrone (NP0326663)

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Record Information

Version

2.0

Created at

2022-09-12 08:26:52 UTC

Updated at

2022-09-12 08:26:52 UTC

NP-MRD ID

NP0326663

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7,7'-diethyl-1,1',3',4',5',6',8,8'-octahydroxy-[2,2'-binaphthalene]-3,4,5,6-tetrone

Description

Cuculoquinone belongs to the class of organic compounds known as biphenols. These are organic compounds containing two phenol groups linked together by a C-C bond. 7,7'-diethyl-1,1',3',4',5',6',8,8'-octahydroxy-[2,2'-binaphthalene]-3,4,5,6-tetrone is found in Flavocetraria cucullata. Based on a literature review very few articles have been published on Cuculoquinone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122210262D          

 36 39  0  0  0  0            999 V2000
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 17 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
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 14 30  1  0  0  0  0
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 13 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  8 34  1  0  0  0  0
 34 35  2  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
   -6.1997   -2.1287    0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8985   -0.6914    1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8263   -0.1735    0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2502    0.1589   -0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5518    0.0359   -1.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2771    0.6516   -1.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6896    0.9874   -3.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605    0.7964   -1.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880    1.2819   -2.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752    1.6403   -3.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514    1.4119   -1.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884    1.9051   -2.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2560    1.0791   -0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263    1.2234   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139    0.1741   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5059   -0.9477   -0.8787 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232    0.2916    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -0.7574   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506   -1.9220   -0.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5507   -0.6564    0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4708   -1.8063    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6119   -2.4805    1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9356    0.5151    0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1434    0.6543    1.3824 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0657    1.5630    1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731    2.6273    1.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7614    1.4186    0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9107    2.4786    0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    3.5378    1.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966    2.3755    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932    3.3258    0.6687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369    0.5997    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825    0.2482    1.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496    0.4631   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160   -0.0254    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1016   -0.3546    2.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8845   -2.8067    1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2930   -2.2938    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6724   -2.3523   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5949   -0.6547    2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8422   -0.0932    1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2712   -0.3209   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6514    0.8807   -3.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334    1.6686   -4.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687    2.1657   -3.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804   -1.0833   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811   -2.3317   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433   -2.4639   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4465   -1.4051   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9740   -3.3958    1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6441   -2.7471    1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2071   -1.8711    2.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    0.3151    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003   -0.7115    2.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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  6  8  2  0
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 35  3  1  0
 30 14  1  0
 34  8  1  0
 18 17  1  0
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  5 42  1  0
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 10 44  1  0
 12 45  1  0
 33 53  1  0
 36 54  1  0
 16 46  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 19 47  1  0
M  END


  Mrv1652309122210262D          

 36 39  0  0  0  0            999 V2000
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 18 20  2  0  0  0  0
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 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
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 28 30  1  0  0  0  0
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 34 35  2  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0326663

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=C(O)C(O)=C2C(O)=C(O)C(=C(O)C2=C1O)C1=C(O)C2=C(C(=O)C(=O)C(CC)=C2O)C(=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H18O12/c1-3-5-13(25)7-11(19(31)15(5)27)23(35)21(33)9(17(7)29)10-18(30)8-12(24(36)22(10)34)20(32)16(28)6(4-2)14(8)26/h25-27,29-31,33,35H,3-4H2,1-2H3

> <INCHI_KEY>
ALSBMTWFVVNJBG-UHFFFAOYSA-N

> <FORMULA>
C24H18O12

> <MOLECULAR_WEIGHT>
498.396

> <EXACT_MASS>
498.07982602

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
47.184692336277706

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,7'-diethyl-1,1',3',4',5',6',8,8'-octahydroxy-3,4,5,6-tetrahydro-[2,2'-binaphthalene]-3,4,5,6-tetrone

> <JCHEM_LOGP>
2.4755945986666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.655600909877758

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.58589299535194

> <JCHEM_PKA_STRONGEST_BASIC>
-6.741153020611837

> <JCHEM_POLAR_SURFACE_AREA>
230.11999999999995

> <JCHEM_REFRACTIVITY>
124.92199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
7,7'-diethyl-1,1',3',4',5',6',8,8'-octahydroxy-[2,2'-binaphthalene]-3,4,5,6-tetrone

> <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  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.337 -13.860   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   35                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   34                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   32                                                  
CONECT   14   13   15   30                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   27                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   17   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   14   31                                                  
CONECT   31   30                                                            
CONECT   32   13   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32    8   35                                                  
CONECT   35   34    3   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₁₈O₁₂

Average Mass

498.3960 Da

Monoisotopic Mass

498.07983 Da

IUPAC Name

7,7'-diethyl-1,1',3',4',5',6',8,8'-octahydroxy-3,4,5,6-tetrahydro-[2,2'-binaphthalene]-3,4,5,6-tetrone

Traditional Name

7,7'-diethyl-1,1',3',4',5',6',8,8'-octahydroxy-[2,2'-binaphthalene]-3,4,5,6-tetrone

CAS Registry Number

Not Available

SMILES

CCC1=C(O)C(O)=C2C(O)=C(O)C(=C(O)C2=C1O)C1=C(O)C2=C(C(=O)C(=O)C(CC)=C2O)C(=O)C1=O

InChI Identifier

InChI=1S/C24H18O12/c1-3-5-13(25)7-11(19(31)15(5)27)23(35)21(33)9(17(7)29)10-18(30)8-12(24(36)22(10)34)20(32)16(28)6(4-2)14(8)26/h25-27,29-31,33,35H,3-4H2,1-2H3

InChI Key

ALSBMTWFVVNJBG-UHFFFAOYSA-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
Flavocetraria cucullata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenols. These are organic compounds containing two phenol groups linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenols

Direct Parent

Biphenols

Alternative Parents

Substituents

Biphenol
1-naphthol
2-naphthol
Naphthalene
Hydroquinone
Vinylogous acid
Cyclic ketone
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	2.48	ChemAxon
pKa (Strongest Acidic)	5.59	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	230.12 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	124.92 m³·mol⁻¹	ChemAxon
Polarizability	47.18 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

78436110

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

136137641

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7,7'-diethyl-1,1',3',4',5',6',8,8'-octahydroxy-[2,2'-binaphthalene]-3,4,5,6-tetrone (NP0326663)

MOL for NP0326663 (7,7'-diethyl-1,1',3',4',5',6',8,8'-octahydroxy-[2,2'-binaphthalene]-3,4,5,6-tetrone)

3D MOL for NP0326663 (7,7'-diethyl-1,1',3',4',5',6',8,8'-octahydroxy-[2,2'-binaphthalene]-3,4,5,6-tetrone)

3D SDF for NP0326663 (7,7'-diethyl-1,1',3',4',5',6',8,8'-octahydroxy-[2,2'-binaphthalene]-3,4,5,6-tetrone)

3D-SDF for NP0326663 (7,7'-diethyl-1,1',3',4',5',6',8,8'-octahydroxy-[2,2'-binaphthalene]-3,4,5,6-tetrone)

PDB for NP0326663 (7,7'-diethyl-1,1',3',4',5',6',8,8'-octahydroxy-[2,2'-binaphthalene]-3,4,5,6-tetrone)

3D PDB for NP0326663 (7,7'-diethyl-1,1',3',4',5',6',8,8'-octahydroxy-[2,2'-binaphthalene]-3,4,5,6-tetrone)

SMILES for NP0326663 (7,7'-diethyl-1,1',3',4',5',6',8,8'-octahydroxy-[2,2'-binaphthalene]-3,4,5,6-tetrone)

INCHI for NP0326663 (7,7'-diethyl-1,1',3',4',5',6',8,8'-octahydroxy-[2,2'-binaphthalene]-3,4,5,6-tetrone)

Structure for NP0326663 (7,7'-diethyl-1,1',3',4',5',6',8,8'-octahydroxy-[2,2'-binaphthalene]-3,4,5,6-tetrone)

3D Structure for NP0326663 (7,7'-diethyl-1,1',3',4',5',6',8,8'-octahydroxy-[2,2'-binaphthalene]-3,4,5,6-tetrone)