NP-MRD: Showing NP-Card for 1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene-5,15-diol (NP0312639)

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Record Information

Version

2.0

Created at

2022-09-11 09:35:58 UTC

Updated at

2022-09-11 09:35:59 UTC

NP-MRD ID

NP0312639

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene-5,15-diol

Description

3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group. 3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione has been detected, but not quantified in, alcoholic beverages. 1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene-5,15-diol is found in Morus alba, Morus lhou, Morus mongolica and Sorocea bonplandii. This could make 3-hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061305002D          

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M  END

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M  END


  Mrv0541 05061305002D          

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    7.5445    6.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875    4.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
 16  1  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17  2  1  0  0  0  0
 17 11  1  0  0  0  0
 18 10  2  0  0  0  0
 18 12  1  0  0  0  0
 19  5  1  0  0  0  0
 19 13  2  0  0  0  0
 20  3  1  0  0  0  0
 20 14  2  0  0  0  0
 21  4  1  0  0  0  0
 21 15  2  0  0  0  0
 22  6  1  0  0  0  0
 23  8  1  0  0  0  0
 23 22  1  0  0  0  0
 24  9  2  0  0  0  0
 25  7  1  0  0  0  0
 26 13  1  0  0  0  0
 26 25  2  0  0  0  0
 27 10  1  0  0  0  0
 28 11  2  0  0  0  0
 28 18  1  0  0  0  0
 29 14  1  0  0  0  0
 29 17  2  0  0  0  0
 30 15  1  0  0  0  0
 30 22  2  0  0  0  0
 31 12  2  0  0  0  0
 32 24  1  0  0  0  0
 32 27  2  0  0  0  0
 32 31  1  0  0  0  0
 33 23  2  0  0  0  0
 33 24  1  0  0  0  0
 34 25  1  0  0  0  0
 34 33  1  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 37 21  1  0  0  0  0
 38 26  1  0  0  0  0
 39 27  1  0  0  0  0
 40 28  1  0  0  0  0
 40 29  1  0  0  0  0
 41 30  1  0  0  0  0
 41 34  1  0  0  0  0
 42 31  1  0  0  0  0
 42 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0312639

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC2=C3C(=C1)C1=C(O)C=C(C=C1OC3(OC1=C2C=CC(O)=C1)C1=C(O)C=C(O)C=C1)C1=CC2=C(O1)C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C34H22O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-15,35-39H,1H3

> <INCHI_KEY>
SMHBZVSVLIBGGO-UHFFFAOYSA-N

> <FORMULA>
C34H22O8

> <MOLECULAR_WEIGHT>
558.5337

> <EXACT_MASS>
558.13146768

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
59.563414866943624

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3(8),4,6,9(21),10,12,14,16,18-nonaene-5,15-diol

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
7.5386591916666665

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.763115438410685

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.297094744622363

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0312886286568506

> <JCHEM_POLAR_SURFACE_AREA>
132.75

> <JCHEM_REFRACTIVITY>
154.10070000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3(8),4,6,9(21),10,12,14,16,18-nonaene-5,15-diol

> <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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.313   7.448   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.083   8.782   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.743   6.304   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.773  10.115   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.773   7.448   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.313  10.115   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.003   8.782   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.667  12.320   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      14.083  11.449   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.335   7.700   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.497   8.462   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2    3   17                                                       
CONECT    3    2   20                                                       
CONECT    4    6   21                                                       
CONECT    5    7   19                                                       
CONECT    6    4   22                                                       
CONECT    7    5   25                                                       
CONECT    8   16   23                                                       
CONECT    9   16   24                                                       
CONECT   10   18   27                                                       
CONECT   11   17   28                                                       
CONECT   12   18   31                                                       
CONECT   13   19   26                                                       
CONECT   14   20   29                                                       
CONECT   15   21   30                                                       
CONECT   16    1    8    9                                                  
CONECT   17    2   11   29                                                  
CONECT   18   10   12   28                                                  
CONECT   19    5   13   35                                                  
CONECT   20    3   14   36                                                  
CONECT   21    4   15   37                                                  
CONECT   22    6   23   30                                                  
CONECT   23    8   22   33                                                  
CONECT   24    9   32   33                                                  
CONECT   25    7   26   34                                                  
CONECT   26   13   25   38                                                  
CONECT   27   10   32   39                                                  
CONECT   28   11   18   40                                                  
CONECT   29   14   17   40                                                  
CONECT   30   15   22   41                                                  
CONECT   31   12   32   42                                                  
CONECT   32   24   27   31                                                  
CONECT   33   23   24   34                                                  
CONECT   34   25   33   41   42                                             
CONECT   35   19                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   26                                                            
CONECT   39   27                                                            
CONECT   40   28   29                                                       
CONECT   41   30   34                                                       
CONECT   42   31   34                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₂₂O₈

Average Mass

558.5337 Da

Monoisotopic Mass

558.13147 Da

IUPAC Name

1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3(8),4,6,9(21),10,12,14,16,18-nonaene-5,15-diol

Traditional Name

1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3(8),4,6,9(21),10,12,14,16,18-nonaene-5,15-diol

CAS Registry Number

Not Available

SMILES

CC1=CC2=C3C(=C1)C1=C(O)C=C(C=C1OC3(OC1=C2C=CC(O)=C1)C1=C(O)C=C(O)C=C1)C1=CC2=C(O1)C=C(O)C=C2

InChI Identifier

InChI=1S/C34H22O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-15,35-39H,1H3

InChI Key

SMHBZVSVLIBGGO-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
Morus lhou	LOTUS Database	35616633
Morus mongolica	LOTUS Database	35616633
Sorocea bonplandii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Beta-hydroxy ketones

Alternative Parents

Substituents

Beta-hydroxy ketone
Acyloin
Vinylogous acid
Tertiary alcohol
Alpha-hydroxy ketone
Cyclic ketone
Secondary alcohol
Enol
Organic oxide
Hydrocarbon derivative
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	5.34	ALOGPS
logP	7.54	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.3	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	132.75 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	154.1 m³·mol⁻¹	ChemAxon
Polarizability	59.56 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

HMDB0030107

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB001906

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene-5,15-diol (NP0312639)

MOL for NP0312639 (1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene-5,15-diol)

3D MOL for NP0312639 (1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene-5,15-diol)

3D SDF for NP0312639 (1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene-5,15-diol)

3D-SDF for NP0312639 (1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene-5,15-diol)

PDB for NP0312639 (1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene-5,15-diol)

3D PDB for NP0312639 (1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene-5,15-diol)

SMILES for NP0312639 (1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene-5,15-diol)

INCHI for NP0312639 (1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene-5,15-diol)

Structure for NP0312639 (1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene-5,15-diol)

3D Structure for NP0312639 (1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene-5,15-diol)