NP-MRD: Showing NP-Card for 16-hydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]icosa-2(10),4,6,8,14,16,18-heptaen-8-yl 2,4-dihydroxybenzoate (NP0206765)

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Record Information

Version

2.0

Created at

2022-09-05 03:08:11 UTC

Updated at

2022-09-05 03:08:11 UTC

NP-MRD ID

NP0206765

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16-hydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]icosa-2(10),4,6,8,14,16,18-heptaen-8-yl 2,4-dihydroxybenzoate

Description

Mulberrofuran M, also known as fenclonin or DL-pcpa, belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Mulberrofuran M is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, mulberrofuran m has been detected, but not quantified in, fruits. 16-hydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]icosa-2(10),4,6,8,14,16,18-heptaen-8-yl 2,4-dihydroxybenzoate is found in Morus alba. 16-hydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]icosa-2(10),4,6,8,14,16,18-heptaen-8-yl 2,4-dihydroxybenzoate was first documented in 2012 (PMID: 22652392). This could make mulberrofuran m a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241218352D          

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M  END

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M  END


  Mrv0541 02241218352D          

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   -1.8473   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907   -1.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907   -1.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -2.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5865   -1.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5865   -1.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3257   -0.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082    2.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688    3.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -5.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1614    5.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4221    0.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975    2.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -3.1617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  2  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 37  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 42  2  0  0  0  0
 30 31  1  0  0  0  0
 30 35  2  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 44  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0206765

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CC(C3=C(C4=C(O3)C=C(C=C4OC(=O)C3=C(O)C=C(O)C=C3)C3=CC4=C(O3)C=C(O)C=C4)C1=O)C1=CC=C(O)C=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C34H22O10/c1-34-14-22(20-6-4-19(37)13-26(20)44-34)31-30(32(34)39)29-27(42-31)9-16(24-8-15-2-3-18(36)12-25(15)41-24)10-28(29)43-33(40)21-7-5-17(35)11-23(21)38/h2-13,22,35-38H,14H2,1H3

> <INCHI_KEY>
UCGIUWUATGREEP-UHFFFAOYSA-N

> <FORMULA>
C34H22O10

> <MOLECULAR_WEIGHT>
590.5325

> <EXACT_MASS>
590.121296924

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
60.54707724491307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-hydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]icosa-2(10),4(9),5,7,14,16,18-heptaen-8-yl 2,4-dihydroxybenzoate

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
6.449248312333332

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.839021216324195

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.27873941100006

> <JCHEM_PKA_STRONGEST_BASIC>
-3.045013185561062

> <JCHEM_POLAR_SURFACE_AREA>
159.8

> <JCHEM_REFRACTIVITY>
155.7546

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-hydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]icosa-2(10),4(9),5,7,14,16,18-heptaen-8-yl 2,4-dihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.382  -4.522   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.078  -6.055   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.842  -7.281   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.076  -8.660   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.456  -8.660   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.375  -7.281   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.609  -6.055   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.069  -4.522   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.842  -3.602   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.690  -2.069   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.069  -1.303   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.069   0.382   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.295   1.303   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.682   2.835   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.448   4.215   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.216   5.748   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.594   5.902   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.208   7.435   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.442   8.660   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.909   8.355   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.143   6.975   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.609   6.821   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.690   5.595   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.230   4.063   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.149   2.683   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.842   1.303   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.536   0.382   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.916   1.149   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.295   0.382   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.448  -1.149   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.223  -1.915   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.223  -3.449   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.601  -4.368   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.828  -3.449   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.828  -1.915   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.208  -1.149   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.382  -1.149   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.069   4.982   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.688   6.361   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.223 -10.040   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.901  10.040   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -4.521   1.303   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.302   3.756   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -3.601  -5.902   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   40                                                  
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    1    8   10                                                  
CONECT   10    9   11   37                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   26                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   25                                                  
CONECT   15   14   16   38                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   41                                                  
CONECT   20   19   21                                                       
CONECT   21   16   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   38   39                                             
CONECT   24   23   25   43                                                  
CONECT   25   14   24   26                                                  
CONECT   26   12   25   27                                                  
CONECT   27   26   28   37                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   42                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   44                                                  
CONECT   34   33   35                                                       
CONECT   35   30   34   36                                                  
CONECT   36   35                                                            
CONECT   37   10   27                                                       
CONECT   38   15   23                                                       
CONECT   39   23                                                            
CONECT   40    5                                                            
CONECT   41   19                                                            
CONECT   42   29                                                            
CONECT   43   24                                                            
CONECT   44   33                                                            
MASTER        0    0    0    0    0    0    0    0   44    0  102    0
END

View in JSmol

Synonyms

Value	Source
(+-)-p-Chlorphenylalanine	HMDB
3-(4-Chlorophenyl)-DL-alanine	HMDB
3-(p-Chlorophenyl)-alanine	HMDB
3-(p-Chlorophenyl)-DL-alanine	HMDB
4-Chloro-3-phenyl-L-alanine	HMDB
4-Chloro-3-phenylalanine	HMDB
4-Chloro-DL-phenylalanine	HMDB
4-Chloro-phenylalanine	HMDB
4-Chlorophenylalanine	HMDB
C-Pal	HMDB
C9H10ClNO2	HMDB
CPD W/O isomeric designation	HMDB
DL-3-(4-Chlorophenyl)alanine	HMDB
DL-3-(p-Chlorophenyl)alanine	HMDB
DL-p-Chlorophenylalanine	HMDB
DL-Pcpa	HMDB
Fenchlonine	HMDB
Fenclonin	HMDB
Fenclonina	HMDB
Fenclonine	HMDB
Fencloninum	HMDB
L-p-Chlorophenylalanine	HMDB
p-Chloro-DL-phenylalanine	HMDB
p-Chlorophenylalanine	HMDB
p-Clorophenylalanine	HMDB
Para-chlorophenylalanine	HMDB
PCP	HMDB
PCPA	HMDB
16-Hydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]icosa-2(10),4(9),5,7,14(19),15,17-heptaen-8-yl 2,4-dihydroxybenzoic acid	Generator

Chemical Formula

C₃₄H₂₂O₁₀

Average Mass

590.5325 Da

Monoisotopic Mass

590.12130 Da

IUPAC Name

16-hydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]icosa-2(10),4(9),5,7,14,16,18-heptaen-8-yl 2,4-dihydroxybenzoate

Traditional Name

16-hydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]icosa-2(10),4(9),5,7,14,16,18-heptaen-8-yl 2,4-dihydroxybenzoate

CAS Registry Number

Not Available

SMILES

CC12CC(C3=C(C4=C(O3)C=C(C=C4OC(=O)C3=C(O)C=C(O)C=C3)C3=CC4=C(O3)C=C(O)C=C4)C1=O)C1=CC=C(O)C=C1O2

InChI Identifier

InChI=1S/C34H22O10/c1-34-14-22(20-6-4-19(37)13-26(20)44-34)31-30(32(34)39)29-27(42-31)9-16(24-8-15-2-3-18(36)12-25(15)41-24)10-28(29)43-33(40)21-7-5-17(35)11-23(21)38/h2-13,22,35-38H,14H2,1H3

InChI Key

UCGIUWUATGREEP-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
Morus alba	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
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Benzopyran
Chromane
Salicylic acid or derivatives
1-benzopyran
Benzoate ester
Benzofuran
Benzoic acid or derivatives
Aryl alkyl ketone
Aryl ketone
Resorcinol
Benzoyl
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Furan
Vinylogous acid
Carboxylic acid ester
Ketone
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
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	5.25	ALOGPS
logP	6.45	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	8.28	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.8 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	155.75 m³·mol⁻¹	ChemAxon
Polarizability	60.55 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0033261

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB011284

KNApSAcK ID

Not Available

Chemspider ID

10218753

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21594897

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Izquierdo A, Carlos K, Ostrander S, Rodriguez D, McCall-Craddolph A, Yagnik G, Zhou F: Impaired reward learning and intact motivation after serotonin depletion in rats. Behav Brain Res. 2012 Aug 1;233(2):494-9. doi: 10.1016/j.bbr.2012.05.032. Epub 2012 May 28. [PubMed:22652392 ]
LOTUS database [Link]

Showing NP-Card for 16-hydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]icosa-2(10),4,6,8,14,16,18-heptaen-8-yl 2,4-dihydroxybenzoate (NP0206765)

MOL for NP0206765 (16-hydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]icosa-2(10),4,6,8,14,16,18-heptaen-8-yl 2,4-dihydroxybenzoate)

3D MOL for NP0206765 (16-hydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]icosa-2(10),4,6,8,14,16,18-heptaen-8-yl 2,4-dihydroxybenzoate)

3D SDF for NP0206765 (16-hydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]icosa-2(10),4,6,8,14,16,18-heptaen-8-yl 2,4-dihydroxybenzoate)

3D-SDF for NP0206765 (16-hydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]icosa-2(10),4,6,8,14,16,18-heptaen-8-yl 2,4-dihydroxybenzoate)

PDB for NP0206765 (16-hydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]icosa-2(10),4,6,8,14,16,18-heptaen-8-yl 2,4-dihydroxybenzoate)

3D PDB for NP0206765 (16-hydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]icosa-2(10),4,6,8,14,16,18-heptaen-8-yl 2,4-dihydroxybenzoate)

SMILES for NP0206765 (16-hydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]icosa-2(10),4,6,8,14,16,18-heptaen-8-yl 2,4-dihydroxybenzoate)

INCHI for NP0206765 (16-hydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]icosa-2(10),4,6,8,14,16,18-heptaen-8-yl 2,4-dihydroxybenzoate)

Structure for NP0206765 (16-hydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]icosa-2(10),4,6,8,14,16,18-heptaen-8-yl 2,4-dihydroxybenzoate)

3D Structure for NP0206765 (16-hydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]icosa-2(10),4,6,8,14,16,18-heptaen-8-yl 2,4-dihydroxybenzoate)