NP-MRD: Showing NP-Card for (5r,6s,12s)-6-(3,5-dihydroxyphenyl)-8-hydroxy-12-(4-hydroxy-2-methoxyphenyl)-5-(4-hydroxyphenyl)-2-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-10-one (NP0151492)

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Record Information

Version

1.0

Created at

2022-09-02 07:48:48 UTC

Updated at

2022-09-02 07:48:48 UTC

NP-MRD ID

NP0151492

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5r,6s,12s)-6-(3,5-dihydroxyphenyl)-8-hydroxy-12-(4-hydroxy-2-methoxyphenyl)-5-(4-hydroxyphenyl)-2-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-10-one

Description

Alopecurone E belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. (5r,6s,12s)-6-(3,5-dihydroxyphenyl)-8-hydroxy-12-(4-hydroxy-2-methoxyphenyl)-5-(4-hydroxyphenyl)-2-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-10-one is found in Sophora alopecuroides. Based on a literature review very few articles have been published on Alopecurone E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022209482D          

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M  END


  Mrv1652309022209482D          

 49 54  0  0  1  0            999 V2000
    0.6411   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6411   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8580   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1679   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804   -2.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4054   -2.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6429   -1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4054   -1.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804   -1.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -1.2680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1129   -0.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199   -0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748    0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818    0.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6228    1.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8158    0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638    1.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609    0.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4990   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  1  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 19 27  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
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 30 32  2  0  0  0  0
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 33 35  2  0  0  0  0
 28 35  1  0  0  0  0
 13 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  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
 47 48  1  0  0  0  0
 39 49  1  0  0  0  0
 12 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0151492

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=CC=C1[C@@H]1CC(=O)C2=C(O)C3=C(O[C@H]([C@H]3C3=CC(O)=CC(O)=C3)C3=CC=C(O)C=C3)C(CC(CC=C(C)C)C(C)=C)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C40H40O9/c1-20(2)6-7-23(21(3)4)16-30-39-35(31(45)19-33(48-39)29-13-12-26(42)18-32(29)47-5)37(46)36-34(24-14-27(43)17-28(44)15-24)38(49-40(30)36)22-8-10-25(41)11-9-22/h6,8-15,17-18,23,33-34,38,41-44,46H,3,7,16,19H2,1-2,4-5H3/t23?,33-,34-,38-/m0/s1

> <INCHI_KEY>
QXJNTDXKZVNKDH-GUMQMCFDSA-N

> <FORMULA>
C40H40O9

> <MOLECULAR_WEIGHT>
664.751

> <EXACT_MASS>
664.267232868

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
72.09879551822641

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6S,12S)-6-(3,5-dihydroxyphenyl)-8-hydroxy-12-(4-hydroxy-2-methoxyphenyl)-5-(4-hydroxyphenyl)-2-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-4,13-dioxatricyclo[7.4.0.0^{3,7}]trideca-1,3(7),8-trien-10-one

> <ALOGPS_LOGP>
6.00

> <JCHEM_LOGP>
8.524205744333333

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.158623052774395

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.724394251134205

> <JCHEM_PKA_STRONGEST_BASIC>
-4.587614605822439

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
187.2575

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6S,12S)-6-(3,5-dihydroxyphenyl)-8-hydroxy-12-(4-hydroxy-2-methoxyphenyl)-5-(4-hydroxyphenyl)-2-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-4,13-dioxatricyclo[7.4.0.0^{3,7}]trideca-1,3(7),8-trien-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       1.197  -9.773   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.137  -9.003   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.471  -9.773   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.137  -7.463   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.471  -6.693   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.804  -7.463   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.138  -6.693   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.138  -5.153   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.472  -7.463   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.197  -6.693   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.197  -5.153   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.197  -0.533   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.137  -2.843   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.137  -4.383   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.602  -4.859   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.507  -3.613   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.047  -3.613   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.817  -4.947   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.357  -4.947   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.127  -3.613   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.667  -3.613   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.357  -2.279   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.817  -2.279   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.602  -2.367   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.077  -0.902   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.584  -0.582   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.060   0.882   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.566   1.203   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.029   2.027   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.523   1.707   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.492   2.851   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.047   0.242   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.864  -0.533   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.198  -2.843   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.198  -4.383   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.531  -5.153   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.531  -6.693   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.865  -7.463   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.199  -6.693   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.533  -7.463   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.199  -5.153   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.865  -4.383   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.865  -2.843   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.199  -2.073   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.864  -5.153   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13   49                                                  
CONECT   13   12   14   36                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   27                                                  
CONECT   17   16   11   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   20                                                       
CONECT   27   19   16   28                                                  
CONECT   28   27   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   28                                                       
CONECT   36   13   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   49                                                  
CONECT   40   39   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   48                                                       
CONECT   48   47                                                            
CONECT   49   39   12                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₀O₉

Average Mass

664.7510 Da

Monoisotopic Mass

664.26723 Da

IUPAC Name

(5R,6S,12S)-6-(3,5-dihydroxyphenyl)-8-hydroxy-12-(4-hydroxy-2-methoxyphenyl)-5-(4-hydroxyphenyl)-2-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-4,13-dioxatricyclo[7.4.0.0^{3,7}]trideca-1,3(7),8-trien-10-one

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=CC=C1[C@@H]1CC(=O)C2=C(O)C3=C(O[C@H]([C@H]3C3=CC(O)=CC(O)=C3)C3=CC=C(O)C=C3)C(CC(CC=C(C)C)C(C)=C)=C2O1

InChI Identifier

InChI=1S/C40H40O9/c1-20(2)6-7-23(21(3)4)16-30-39-35(31(45)19-33(48-39)29-13-12-26(42)18-32(29)47-5)37(46)36-34(24-14-27(43)17-28(44)15-24)38(49-40(30)36)22-8-10-25(41)11-9-22/h6,8-15,17-18,23,33-34,38,41-44,46H,3,7,16,19H2,1-2,4-5H3/t23?,33-,34-,38-/m0/s1

InChI Key

QXJNTDXKZVNKDH-GUMQMCFDSA-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
Sophora alopecuroides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
8-prenylated flavanone
7-prenylated 2-arybenzofuran
8-prenylated flavan
Linear 1,7-diphenylheptane skeleton
Furanoflavonoid or dihydroflavonoid
2p-methoxyflavonoid-skeleton
Flavanone
4'-hydroxyflavonoid
Neolignan skeleton
Hydroxyflavonoid
5-hydroxyflavonoid
Flavan
1-phenylcoumaran
Furanochromone
Stilbene
Chromone
Benzopyran
Chromane
Aromatic monoterpenoid
Methoxyphenol
Monoterpenoid
1-benzopyran
Benzofuran
Coumaran
Phenol ether
Phenoxy compound
Anisole
Methoxybenzene
Resorcinol
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	6	ALOGPS
logP	8.52	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	8.72	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	187.26 m³·mol⁻¹	ChemAxon
Polarizability	72.1 Å³	ChemAxon
Number of Rings	6	ChemAxon
Rule of Five	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00014269

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

101915837

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5r,6s,12s)-6-(3,5-dihydroxyphenyl)-8-hydroxy-12-(4-hydroxy-2-methoxyphenyl)-5-(4-hydroxyphenyl)-2-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-10-one (NP0151492)

MOL for NP0151492 ((5r,6s,12s)-6-(3,5-dihydroxyphenyl)-8-hydroxy-12-(4-hydroxy-2-methoxyphenyl)-5-(4-hydroxyphenyl)-2-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-10-one)

3D MOL for NP0151492 ((5r,6s,12s)-6-(3,5-dihydroxyphenyl)-8-hydroxy-12-(4-hydroxy-2-methoxyphenyl)-5-(4-hydroxyphenyl)-2-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-10-one)

3D SDF for NP0151492 ((5r,6s,12s)-6-(3,5-dihydroxyphenyl)-8-hydroxy-12-(4-hydroxy-2-methoxyphenyl)-5-(4-hydroxyphenyl)-2-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-10-one)

3D-SDF for NP0151492 ((5r,6s,12s)-6-(3,5-dihydroxyphenyl)-8-hydroxy-12-(4-hydroxy-2-methoxyphenyl)-5-(4-hydroxyphenyl)-2-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-10-one)

PDB for NP0151492 ((5r,6s,12s)-6-(3,5-dihydroxyphenyl)-8-hydroxy-12-(4-hydroxy-2-methoxyphenyl)-5-(4-hydroxyphenyl)-2-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-10-one)

3D PDB for NP0151492 ((5r,6s,12s)-6-(3,5-dihydroxyphenyl)-8-hydroxy-12-(4-hydroxy-2-methoxyphenyl)-5-(4-hydroxyphenyl)-2-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-10-one)

SMILES for NP0151492 ((5r,6s,12s)-6-(3,5-dihydroxyphenyl)-8-hydroxy-12-(4-hydroxy-2-methoxyphenyl)-5-(4-hydroxyphenyl)-2-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-10-one)

INCHI for NP0151492 ((5r,6s,12s)-6-(3,5-dihydroxyphenyl)-8-hydroxy-12-(4-hydroxy-2-methoxyphenyl)-5-(4-hydroxyphenyl)-2-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-10-one)

Structure for NP0151492 ((5r,6s,12s)-6-(3,5-dihydroxyphenyl)-8-hydroxy-12-(4-hydroxy-2-methoxyphenyl)-5-(4-hydroxyphenyl)-2-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-10-one)

3D Structure for NP0151492 ((5r,6s,12s)-6-(3,5-dihydroxyphenyl)-8-hydroxy-12-(4-hydroxy-2-methoxyphenyl)-5-(4-hydroxyphenyl)-2-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-10-one)