NP-MRD: Showing NP-Card for 4-(2,4-dihydroxyphenyl)-8-[(1z)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16,18,20-hexaen-13-one (NP0306929)

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Record Information

Version

2.0

Created at

2022-09-10 23:43:12 UTC

Updated at

2022-09-10 23:43:13 UTC

NP-MRD ID

NP0306929

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(2,4-dihydroxyphenyl)-8-[(1z)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16,18,20-hexaen-13-one

Description

Kuwanon Z belongs to the class of organic compounds known as 3-prenylated flavans. These are flavans that features a C5-isoprenoid substituent at the 3-position. Kuwanon Z is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, kuwanon Z has been detected, but not quantified in, fruits. 4-(2,4-dihydroxyphenyl)-8-[(1z)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16,18,20-hexaen-13-one is found in Morus alba. This could make kuwanon Z a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061307022D          

 44 51  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv0541 05061307022D          

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    1.1649   -0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055   -1.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3372   -1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136   -1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4594   -2.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944   -0.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744    0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757   -4.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    3.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0516   -1.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990   -2.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    1.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656   -2.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524   -2.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300   -2.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6412    0.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900    0.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  2  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 16  2  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
 18  5  1  0  0  0  0
 18 12  2  0  0  0  0
 19  7  1  0  0  0  0
 19 13  2  0  0  0  0
 20  6  1  0  0  0  0
 20 14  2  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 23 15  1  0  0  0  0
 23 21  1  0  0  0  0
 24 12  1  0  0  0  0
 24 17  2  0  0  0  0
 25 13  1  0  0  0  0
 25 22  2  0  0  0  0
 26 10  1  0  0  0  0
 27 14  1  0  0  0  0
 27 21  2  0  0  0  0
 28 11  2  0  0  0  0
 29 26  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32  1  1  0  0  0  0
 32 15  1  0  0  0  0
 32 31  1  0  0  0  0
 33 23  1  0  0  0  0
 33 30  1  0  0  0  0
 34 22  1  0  0  0  0
 34 33  1  0  0  0  0
 35 18  1  0  0  0  0
 36 19  1  0  0  0  0
 37 20  1  0  0  0  0
 38 24  1  0  0  0  0
 39 25  1  0  0  0  0
 40 26  1  0  0  0  0
 41 31  2  0  0  0  0
 42 27  1  0  0  0  0
 42 32  1  0  0  0  0
 43 28  1  0  0  0  0
 43 34  1  0  0  0  0
 44 33  1  0  0  0  0
 44 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0306929

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CC(C3=C(O1)C=C(O)C=C3)C13OC1(OC1=CC(\C=C/C4=C(O)C=C(O)C=C4)=CC(O)=C1C3C2=O)C1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H26O10/c1-32-15-23(21-8-6-20(37)14-27(21)42-32)33-30(31(32)41)29-26(40)10-16(2-3-17-4-5-18(35)12-24(17)38)11-28(29)43-34(33,44-33)22-9-7-19(36)13-25(22)39/h2-14,23,30,35-40H,15H2,1H3/b3-2-

> <INCHI_KEY>
HEAKAXOVOXEHND-IHWYPQMZSA-N

> <FORMULA>
C34H26O10

> <MOLECULAR_WEIGHT>
594.5642

> <EXACT_MASS>
594.152597052

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
59.66033102786736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2,4-dihydroxyphenyl)-8-[(Z)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-13-one

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
6.224837343999999

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.531776061974613

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.075126021237485

> <JCHEM_PKA_STRONGEST_BASIC>
-4.479282761641201

> <JCHEM_POLAR_SURFACE_AREA>
169.44

> <JCHEM_REFRACTIVITY>
157.37040000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2,4-dihydroxyphenyl)-8-[(Z)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.159  -5.601   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.788  -1.587   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.684  -2.839   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.516  -4.392   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.120  -5.795   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.080  -0.686   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.409   4.388   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.558  -0.454   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.360   2.849   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.381  -3.140   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.642  -0.486   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.310  -6.896   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.075   4.303   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.679  -3.323   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.721  -2.793   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.255  -1.737   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.049  -4.241   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.777  -7.047   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.767   5.115   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.641  -2.120   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.596  -1.656   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.668   2.037   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.997  -1.387   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.946  -5.493   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.026   2.764   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.913  -3.291   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.156  -3.091   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.174  -0.636   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.810  -2.039   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.363  -2.155   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.879  -3.687   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.458  -4.091   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.403  -0.896   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.619   0.498   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.141  -8.449   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.816   6.654   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      13.163  -2.352   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.478  -5.343   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       7.334   1.951   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.549  -4.694   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.831  -4.815   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.083  -4.319   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.064   0.634   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       6.141   0.533   0.000  0.00  0.00           O+0
CONECT    1   32                                                            
CONECT    2    3   16                                                       
CONECT    3    2   17                                                       
CONECT    4    5   17                                                       
CONECT    5    4   18                                                       
CONECT    6    8   20                                                       
CONECT    7    9   19                                                       
CONECT    8    6   21                                                       
CONECT    9    7   22                                                       
CONECT   10   16   26                                                       
CONECT   11   16   28                                                       
CONECT   12   18   24                                                       
CONECT   13   19   25                                                       
CONECT   14   20   27                                                       
CONECT   15   23   32                                                       
CONECT   16    2   10   11                                                  
CONECT   17    3    4   24                                                  
CONECT   18    5   12   35                                                  
CONECT   19    7   13   36                                                  
CONECT   20    6   14   37                                                  
CONECT   21    8   23   27                                                  
CONECT   22    9   25   34                                                  
CONECT   23   15   21   33                                                  
CONECT   24   12   17   38                                                  
CONECT   25   13   22   39                                                  
CONECT   26   10   29   40                                                  
CONECT   27   14   21   42                                                  
CONECT   28   11   29   43                                                  
CONECT   29   26   28   30                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30   32   41                                                  
CONECT   32    1   15   31   42                                             
CONECT   33   23   30   34   44                                             
CONECT   34   22   33   43   44                                             
CONECT   35   18                                                            
CONECT   36   19                                                            
CONECT   37   20                                                            
CONECT   38   24                                                            
CONECT   39   25                                                            
CONECT   40   26                                                            
CONECT   41   31                                                            
CONECT   42   27   32                                                       
CONECT   43   28   34                                                       
CONECT   44   33   34                                                       
MASTER        0    0    0    0    0    0    0    0   44    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₂₆O₁₀

Average Mass

594.5642 Da

Monoisotopic Mass

594.15260 Da

IUPAC Name

4-(2,4-dihydroxyphenyl)-8-[(Z)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-13-one

Traditional Name

4-(2,4-dihydroxyphenyl)-8-[(Z)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-13-one

CAS Registry Number

Not Available

SMILES

CC12CC(C3=C(O1)C=C(O)C=C3)C13OC1(OC1=CC(\C=C/C4=C(O)C=C(O)C=C4)=CC(O)=C1C3C2=O)C1=C(O)C=C(O)C=C1

InChI Identifier

InChI=1S/C34H26O10/c1-32-15-23(21-8-6-20(37)14-27(21)42-32)33-30(31(32)41)29-26(40)10-16(2-3-17-4-5-18(35)12-24(17)38)11-28(29)43-34(33,44-33)22-9-7-19(36)13-25(22)39/h2-14,23,30,35-40H,15H2,1H3/b3-2-

InChI Key

HEAKAXOVOXEHND-IHWYPQMZSA-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 3-prenylated flavans. These are flavans that features a C5-isoprenoid substituent at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

3-prenylated flavans

Alternative Parents

Substituents

3-prenylated flavan
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Stilbene
Chromane
Benzopyran
1-benzopyran
Resorcinol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Ketone
Ether
Oxirane
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
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	4.55	ALOGPS
logP	6.22	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	6.08	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	169.44 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	157.37 m³·mol⁻¹	ChemAxon
Polarizability	59.66 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

HMDB0033297

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB011321

KNApSAcK ID

C00008099

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

117945222

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(2,4-dihydroxyphenyl)-8-[(1z)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16,18,20-hexaen-13-one (NP0306929)

MOL for NP0306929 (4-(2,4-dihydroxyphenyl)-8-[(1z)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16,18,20-hexaen-13-one)

3D MOL for NP0306929 (4-(2,4-dihydroxyphenyl)-8-[(1z)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16,18,20-hexaen-13-one)

3D SDF for NP0306929 (4-(2,4-dihydroxyphenyl)-8-[(1z)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16,18,20-hexaen-13-one)

3D-SDF for NP0306929 (4-(2,4-dihydroxyphenyl)-8-[(1z)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16,18,20-hexaen-13-one)

PDB for NP0306929 (4-(2,4-dihydroxyphenyl)-8-[(1z)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16,18,20-hexaen-13-one)

3D PDB for NP0306929 (4-(2,4-dihydroxyphenyl)-8-[(1z)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16,18,20-hexaen-13-one)

SMILES for NP0306929 (4-(2,4-dihydroxyphenyl)-8-[(1z)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16,18,20-hexaen-13-one)

INCHI for NP0306929 (4-(2,4-dihydroxyphenyl)-8-[(1z)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16,18,20-hexaen-13-one)

Structure for NP0306929 (4-(2,4-dihydroxyphenyl)-8-[(1z)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16,18,20-hexaen-13-one)

3D Structure for NP0306929 (4-(2,4-dihydroxyphenyl)-8-[(1z)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16,18,20-hexaen-13-one)