NP-MRD: Showing NP-Card for 14-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-4,12-bis(4-hydroxyphenyl)-8-methoxy-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one (NP0281357)

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Record Information

Version

2.0

Created at

2022-09-09 07:39:01 UTC

Updated at

2022-09-09 07:39:01 UTC

NP-MRD ID

NP0281357

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-4,12-bis(4-hydroxyphenyl)-8-methoxy-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one

Description

14-[2-Hydroxy-4-(4-hydroxyphenyl)butyl]-4,12-bis(4-hydroxyphenyl)-8-methoxy-3,11-dioxatricyclo[8.4.0.0²,⁷]Tetradeca-1(10),2(7),8-trien-6-one belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton. 14-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-4,12-bis(4-hydroxyphenyl)-8-methoxy-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one is found in Alpinia blepharocalyx. 14-[2-Hydroxy-4-(4-hydroxyphenyl)butyl]-4,12-bis(4-hydroxyphenyl)-8-methoxy-3,11-dioxatricyclo[8.4.0.0²,⁷]Tetradeca-1(10),2(7),8-trien-6-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251506342D          

 43 48  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004251506342D          

 43 48  0  0  0  0            999 V2000
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    1.5395   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    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  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  1  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  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
  9 22  1  0  0  0  0
  5 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  3 29  1  0  0  0  0
 23 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
  7 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 37 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0281357

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C(CC(O)CCC3=CC=C(O)C=C3)CC(O2)C2=CC=C(O)C=C2)C2=C1C(=O)CC(O2)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H34O8/c1-41-31-19-32-33(35-34(31)28(40)18-30(43-35)22-7-14-26(38)15-8-22)23(17-29(42-32)21-5-12-25(37)13-6-21)16-27(39)11-4-20-2-9-24(36)10-3-20/h2-3,5-10,12-15,19,23,27,29-30,36-39H,4,11,16-18H2,1H3

> <INCHI_KEY>
GCOWWPYRPQXGML-UHFFFAOYSA-N

> <FORMULA>
C35H34O8

> <MOLECULAR_WEIGHT>
582.649

> <EXACT_MASS>
582.225368055

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
63.620673909372414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-4,12-bis(4-hydroxyphenyl)-8-methoxy-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one

> <ALOGPS_LOGP>
5.21

> <JCHEM_LOGP>
5.950842079666667

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.690377847868803

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.139419789746814

> <JCHEM_PKA_STRONGEST_BASIC>
-2.698307424000892

> <JCHEM_POLAR_SURFACE_AREA>
125.68

> <JCHEM_REFRACTIVITY>
161.12669999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-4,12-bis(4-hydroxyphenyl)-8-methoxy-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       0.564   4.771   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.724   2.104   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184  -3.231   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.724  -3.231   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.414  -4.565   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.184  -5.898   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.414  -7.232   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.184  -8.566   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.414  -9.899   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.874  -9.899   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.104 -11.233   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.104  -8.566   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.874  -7.232   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.104  -0.564   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.206  -1.897   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.564  -3.231   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.206  -4.565   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.746  -4.565   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.516  -5.898   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   37                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   15                                                       
CONECT   22    9    5   23                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27    3   23                                                  
CONECT   30   25   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   30                                                       
CONECT   37    7   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   37                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₄O₈

Average Mass

582.6490 Da

Monoisotopic Mass

582.22537 Da

IUPAC Name

14-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-4,12-bis(4-hydroxyphenyl)-8-methoxy-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one

Traditional Name

14-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-4,12-bis(4-hydroxyphenyl)-8-methoxy-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C(CC(O)CCC3=CC=C(O)C=C3)CC(O2)C2=CC=C(O)C=C2)C2=C1C(=O)CC(O2)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C35H34O8/c1-41-31-19-32-33(35-34(31)28(40)18-30(43-35)22-7-14-26(38)15-8-22)23(17-29(42-32)21-5-12-25(37)13-6-21)16-27(39)11-4-20-2-9-24(36)10-3-20/h2-3,5-10,12-15,19,23,27,29-30,36-39H,4,11,16-18H2,1H3

InChI Key

GCOWWPYRPQXGML-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
Alpinia blepharocalyx	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Pyranoflavonoids

Direct Parent

Pyranoflavonoids

Alternative Parents

Substituents

Pyranoflavonoid
Linear 1,7-diphenylheptane skeleton
5-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Monohydroxyflavonoid
Flavan
Pyranochromene
Chromone
Chromane
Benzopyran
1-benzopyran
Phenol ether
Aryl ketone
Aryl alkyl ketone
Anisole
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Ketone
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Alcohol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
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	5.21	ALOGPS
logP	5.95	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	9.14	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	161.13 m³·mol⁻¹	ChemAxon
Polarizability	63.62 Å³	ChemAxon
Number of Rings	6	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

73807397

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 14-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-4,12-bis(4-hydroxyphenyl)-8-methoxy-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one (NP0281357)

MOL for NP0281357 (14-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-4,12-bis(4-hydroxyphenyl)-8-methoxy-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one)

3D MOL for NP0281357 (14-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-4,12-bis(4-hydroxyphenyl)-8-methoxy-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one)

3D SDF for NP0281357 (14-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-4,12-bis(4-hydroxyphenyl)-8-methoxy-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one)

3D-SDF for NP0281357 (14-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-4,12-bis(4-hydroxyphenyl)-8-methoxy-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one)

PDB for NP0281357 (14-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-4,12-bis(4-hydroxyphenyl)-8-methoxy-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one)

3D PDB for NP0281357 (14-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-4,12-bis(4-hydroxyphenyl)-8-methoxy-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one)

SMILES for NP0281357 (14-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-4,12-bis(4-hydroxyphenyl)-8-methoxy-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one)

INCHI for NP0281357 (14-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-4,12-bis(4-hydroxyphenyl)-8-methoxy-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one)

Structure for NP0281357 (14-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-4,12-bis(4-hydroxyphenyl)-8-methoxy-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one)

3D Structure for NP0281357 (14-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-4,12-bis(4-hydroxyphenyl)-8-methoxy-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one)