NP-MRD: Showing NP-Card for (5s,6s,12s)-12-(2,4-dihydroxyphenyl)-6-(3,5-dihydroxyphenyl)-8-hydroxy-5-(4-hydroxyphenyl)-2-[(2,2,6,6-tetramethyloxan-3-yl)methyl]-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-10-one (NP0168633)

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Record Information

Version

2.0

Created at

2022-09-03 04:28:41 UTC

Updated at

2022-09-03 04:28:41 UTC

NP-MRD ID

NP0168633

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

CHEMBL3600403 belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. (5s,6s,12s)-12-(2,4-dihydroxyphenyl)-6-(3,5-dihydroxyphenyl)-8-hydroxy-5-(4-hydroxyphenyl)-2-[(2,2,6,6-tetramethyloxan-3-yl)methyl]-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 CHEMBL3600403.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032206282D          

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M  END


  Mrv1652309032206282D          

 49 55  0  0  1  0            999 V2000
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   -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
    4.2135   -2.3479    0.0000 C   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
    4.9279   -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
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    3.4990   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.9979    0.0000 O   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
   -0.7878   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575   -2.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181   -2.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -3.9979    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
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  8 14  1  0  0  0  0
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 43 44  1  0  0  0  0
 36 45  1  0  0  0  0
  9 45  1  0  0  0  0
  6 46  1  0  0  0  0
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 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
  2 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0168633

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC(CC2=C3O[C@@H](CC(=O)C3=C(O)C3=C2O[C@@H]([C@H]3C2=CC(O)=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC=C(O)C=C2O)C(C)(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C39H40O10/c1-38(2)12-11-21(39(3,4)49-38)15-27-36-32(29(45)18-30(47-36)26-10-9-23(41)17-28(26)44)34(46)33-31(20-13-24(42)16-25(43)14-20)35(48-37(27)33)19-5-7-22(40)8-6-19/h5-10,13-14,16-17,21,30-31,35,40-44,46H,11-12,15,18H2,1-4H3/t21?,30-,31-,35+/m0/s1

> <INCHI_KEY>
HHSHAXHGYOQIQP-OZRRSSBWSA-N

> <FORMULA>
C39H40O10

> <MOLECULAR_WEIGHT>
668.739

> <EXACT_MASS>
668.262147488

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
71.68793765375159

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
7.428964912999997

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.032482263542803

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.586840967583216

> <JCHEM_PKA_STRONGEST_BASIC>
-4.204046975143674

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
182.23280000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.331 -10.450   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.804  -9.003   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.321  -8.735   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.471  -9.773   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.137  -9.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.137  -7.463   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.197  -6.693   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.197  -5.153   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.197  -0.533   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.137  -2.843   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.137  -4.383   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.602  -4.859   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.507  -3.613   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.047  -3.613   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.817  -4.947   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.357  -4.947   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.127  -3.613   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -8.667  -3.613   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.357  -2.279   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.817  -2.279   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.602  -2.367   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.077  -0.902   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.584  -0.582   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.060   0.882   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.566   1.203   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.029   2.027   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.523   1.707   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.492   2.851   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.047   0.242   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.864  -0.533   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.198  -2.843   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.198  -4.383   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.531  -5.153   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.865  -4.383   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.199  -5.153   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.199  -6.693   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.533  -7.463   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.865  -7.463   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.531  -6.693   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.198  -7.463   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.864  -5.153   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.471  -6.693   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.481  -5.513   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.461  -5.513   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.804  -7.463   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   49                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   46                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10   45                                                  
CONECT   10    9   11   33                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   24                                                  
CONECT   14   13    8   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   17                                                       
CONECT   24   16   13   25                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   25                                                       
CONECT   33   10   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   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   44                                                  
CONECT   44   43                                                            
CONECT   45   36    9                                                       
CONECT   46    6   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46    2                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₄₀O₁₀

Average Mass

668.7390 Da

Monoisotopic Mass

668.26215 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1(C)CCC(CC2=C3O[C@@H](CC(=O)C3=C(O)C3=C2O[C@@H]([C@H]3C2=CC(O)=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC=C(O)C=C2O)C(C)(C)O1

InChI Identifier

InChI=1S/C39H40O10/c1-38(2)12-11-21(39(3,4)49-38)15-27-36-32(29(45)18-30(47-36)26-10-9-23(41)17-28(26)44)34(46)33-31(20-13-24(42)16-25(43)14-20)35(48-37(27)33)19-5-7-22(40)8-6-19/h5-10,13-14,16-17,21,30-31,35,40-44,46H,11-12,15,18H2,1-4H3/t21?,30-,31-,35+/m0/s1

InChI Key

HHSHAXHGYOQIQP-OZRRSSBWSA-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
4'-hydroxyflavonoid
5-hydroxyflavonoid
Neolignan skeleton
Hydroxyflavonoid
Flavanone
Flavan
1-phenylcoumaran
Furanochromone
Stilbene
Chromone
1-benzopyran
Chromane
Benzopyran
Benzofuran
Coumaran
Aryl alkyl ketone
Aryl ketone
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Oxane
Vinylogous acid
Ketone
Organoheterocyclic compound
Ether
Dialkyl ether
Oxacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen 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

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

59002725

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122184219

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5s,6s,12s)-12-(2,4-dihydroxyphenyl)-6-(3,5-dihydroxyphenyl)-8-hydroxy-5-(4-hydroxyphenyl)-2-[(2,2,6,6-tetramethyloxan-3-yl)methyl]-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-10-one (NP0168633)

MOL for NP0168633 ((5s,6s,12s)-12-(2,4-dihydroxyphenyl)-6-(3,5-dihydroxyphenyl)-8-hydroxy-5-(4-hydroxyphenyl)-2-[(2,2,6,6-tetramethyloxan-3-yl)methyl]-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-10-one)

3D MOL for NP0168633 ((5s,6s,12s)-12-(2,4-dihydroxyphenyl)-6-(3,5-dihydroxyphenyl)-8-hydroxy-5-(4-hydroxyphenyl)-2-[(2,2,6,6-tetramethyloxan-3-yl)methyl]-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-10-one)

3D SDF for NP0168633 ((5s,6s,12s)-12-(2,4-dihydroxyphenyl)-6-(3,5-dihydroxyphenyl)-8-hydroxy-5-(4-hydroxyphenyl)-2-[(2,2,6,6-tetramethyloxan-3-yl)methyl]-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-10-one)

3D-SDF for NP0168633 ((5s,6s,12s)-12-(2,4-dihydroxyphenyl)-6-(3,5-dihydroxyphenyl)-8-hydroxy-5-(4-hydroxyphenyl)-2-[(2,2,6,6-tetramethyloxan-3-yl)methyl]-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-10-one)

PDB for NP0168633 ((5s,6s,12s)-12-(2,4-dihydroxyphenyl)-6-(3,5-dihydroxyphenyl)-8-hydroxy-5-(4-hydroxyphenyl)-2-[(2,2,6,6-tetramethyloxan-3-yl)methyl]-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-10-one)

3D PDB for NP0168633 ((5s,6s,12s)-12-(2,4-dihydroxyphenyl)-6-(3,5-dihydroxyphenyl)-8-hydroxy-5-(4-hydroxyphenyl)-2-[(2,2,6,6-tetramethyloxan-3-yl)methyl]-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-10-one)

SMILES for NP0168633 ((5s,6s,12s)-12-(2,4-dihydroxyphenyl)-6-(3,5-dihydroxyphenyl)-8-hydroxy-5-(4-hydroxyphenyl)-2-[(2,2,6,6-tetramethyloxan-3-yl)methyl]-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-10-one)

INCHI for NP0168633 ((5s,6s,12s)-12-(2,4-dihydroxyphenyl)-6-(3,5-dihydroxyphenyl)-8-hydroxy-5-(4-hydroxyphenyl)-2-[(2,2,6,6-tetramethyloxan-3-yl)methyl]-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-10-one)

Structure for NP0168633 ((5s,6s,12s)-12-(2,4-dihydroxyphenyl)-6-(3,5-dihydroxyphenyl)-8-hydroxy-5-(4-hydroxyphenyl)-2-[(2,2,6,6-tetramethyloxan-3-yl)methyl]-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-10-one)

3D Structure for NP0168633 ((5s,6s,12s)-12-(2,4-dihydroxyphenyl)-6-(3,5-dihydroxyphenyl)-8-hydroxy-5-(4-hydroxyphenyl)-2-[(2,2,6,6-tetramethyloxan-3-yl)methyl]-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1,3(7),8-trien-10-one)