NP-MRD: Showing NP-Card for 18-[4-(2,6-dihydroxyphenyl)-4-oxobutan-2-yl]-13,15-dihydroxy-14-(1-hydroxyethylidene)-17-methyl-8-oxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,4,6,9,12,15,19-heptaene-3,11-dione (NP0257064)

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Record Information

Version

2.0

Created at

2022-09-07 22:05:08 UTC

Updated at

2022-09-07 22:05:08 UTC

NP-MRD ID

NP0257064

Secondary Accession Numbers

None

Natural Product Identification

Common Name

18-[4-(2,6-dihydroxyphenyl)-4-oxobutan-2-yl]-13,15-dihydroxy-14-(1-hydroxyethylidene)-17-methyl-8-oxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,4,6,9,12,15,19-heptaene-3,11-dione

Description

18-[4-(2,6-Dihydroxyphenyl)-4-oxobutan-2-yl]-13,15-dihydroxy-14-(1-hydroxyethylidene)-17-methyl-8-oxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]Icosa-1,4,6,9,12,15,19-heptaene-3,11-dione belongs to the class of organic compounds known as isoflavonoids. These are natural products derived from 3-phenylchromen-4-one. 18-[4-(2,6-dihydroxyphenyl)-4-oxobutan-2-yl]-13,15-dihydroxy-14-(1-hydroxyethylidene)-17-methyl-8-oxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,4,6,9,12,15,19-heptaene-3,11-dione is found in Daldinia eschscholtzii. Based on a literature review very few articles have been published on 18-[4-(2,6-dihydroxyphenyl)-4-oxobutan-2-yl]-13,15-dihydroxy-14-(1-hydroxyethylidene)-17-methyl-8-oxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]Icosa-1,4,6,9,12,15,19-heptaene-3,11-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082200052D          

 41 46  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309082200052D          

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    2.9705   -5.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806   -5.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004   -6.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -6.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -5.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -4.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -4.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  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
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 15 25  1  0  0  0  0
  8 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 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
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 26 40  1  0  0  0  0
  7 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0257064

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC(=O)C1=C(O)C=CC=C1O)C1C(C)C2=C(O)C(=C(C)O)C(O)=C3C(=O)C=C4OC5=CC=CC(=O)C5=C1C4=C23

> <INCHI_IDENTIFIER>
InChI=1S/C32H26O9/c1-12(10-18(37)25-15(34)6-4-7-16(25)35)22-13(2)23-30-27(32(40)24(14(3)33)31(23)39)19(38)11-21-28(30)29(22)26-17(36)8-5-9-20(26)41-21/h4-9,11-13,22,33-35,39-40H,10H2,1-3H3

> <INCHI_KEY>
QGXAARBBGWHTQS-UHFFFAOYSA-N

> <FORMULA>
C32H26O9

> <MOLECULAR_WEIGHT>
554.551

> <EXACT_MASS>
554.157682417

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
57.243062438483754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18-[4-(2,6-dihydroxyphenyl)-4-oxobutan-2-yl]-13,15-dihydroxy-14-(1-hydroxyethylidene)-17-methyl-8-oxapentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1,4,6,9,12,15,19-heptaene-3,11-dione

> <JCHEM_LOGP>
3.0389337386666675

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.965542768129247

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.622337220893149

> <JCHEM_PKA_STRONGEST_BASIC>
2.953363992924627

> <JCHEM_POLAR_SURFACE_AREA>
161.58999999999997

> <JCHEM_REFRACTIVITY>
157.72849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
18-[4-(2,6-dihydroxyphenyl)-4-oxobutan-2-yl]-13,15-dihydroxy-14-(1-hydroxyethylidene)-17-methyl-8-oxapentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1,4,6,9,12,15,19-heptaene-3,11-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.529  -3.577   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.024  -2.122   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.033  -0.958   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.512  -1.831   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.504  -2.995   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.008  -4.450   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.008  -2.704   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.512  -1.249   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.504  -0.085   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.008  -0.376   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.016   0.788   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.008   1.370   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.000   2.534   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.520   1.661   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.529   0.497   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.041   0.788   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.049  -0.376   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.561  -0.085   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.569  -1.249   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.065  -2.704   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.553  -2.995   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.049  -4.450   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.545  -1.831   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.033  -2.122   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.024  -0.958   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.529  -3.577   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.537  -4.741   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.931  -5.395   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.033  -6.197   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.041  -7.361   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.553  -7.070   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.537  -8.816   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.545  -9.980   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.057  -9.689   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.041 -11.435   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.529 -11.726   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.520 -10.562   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.024  -9.107   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.016  -7.943   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.016  -3.868   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.512  -5.323   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   40                                                  
CONECT    8    7    9   25                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   17   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   15    8                                                  
CONECT   26   24   27   40                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   38                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   32   39                                                  
CONECT   39   38                                                            
CONECT   40   26    7   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₂₆O₉

Average Mass

554.5510 Da

Monoisotopic Mass

554.15768 Da

IUPAC Name

18-[4-(2,6-dihydroxyphenyl)-4-oxobutan-2-yl]-13,15-dihydroxy-14-(1-hydroxyethylidene)-17-methyl-8-oxapentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1,4,6,9,12,15,19-heptaene-3,11-dione

Traditional Name

18-[4-(2,6-dihydroxyphenyl)-4-oxobutan-2-yl]-13,15-dihydroxy-14-(1-hydroxyethylidene)-17-methyl-8-oxapentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1,4,6,9,12,15,19-heptaene-3,11-dione

CAS Registry Number

Not Available

SMILES

CC(CC(=O)C1=C(O)C=CC=C1O)C1C(C)C2=C(O)C(=C(C)O)C(O)=C3C(=O)C=C4OC5=CC=CC(=O)C5=C1C4=C23

InChI Identifier

InChI=1S/C32H26O9/c1-12(10-18(37)25-15(34)6-4-7-16(25)35)22-13(2)23-30-27(32(40)24(14(3)33)31(23)39)19(38)11-21-28(30)29(22)26-17(36)8-5-9-20(26)41-21/h4-9,11-13,22,33-35,39-40H,10H2,1-3H3

InChI Key

QGXAARBBGWHTQS-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
Daldinia eschscholtzii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavonoids. These are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Not Available

Direct Parent

Isoflavonoids

Alternative Parents

Substituents

Isoflavonoid
Xanthene
Naphthopyran
Dibenzopyran
Alkyl-phenylketone
1-naphthol
2-naphthol
Butyrophenone
1-benzopyran
Naphthalene
Benzopyran
Phenylketone
Aryl alkyl ketone
Aryl ketone
Resorcinol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Pyran
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Ketone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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
logP	3.04	ChemAxon
pKa (Strongest Acidic)	5.62	ChemAxon
pKa (Strongest Basic)	2.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	161.59 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	157.73 m³·mol⁻¹	ChemAxon
Polarizability	57.24 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

162982180

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 18-[4-(2,6-dihydroxyphenyl)-4-oxobutan-2-yl]-13,15-dihydroxy-14-(1-hydroxyethylidene)-17-methyl-8-oxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,4,6,9,12,15,19-heptaene-3,11-dione (NP0257064)

MOL for NP0257064 (18-[4-(2,6-dihydroxyphenyl)-4-oxobutan-2-yl]-13,15-dihydroxy-14-(1-hydroxyethylidene)-17-methyl-8-oxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,4,6,9,12,15,19-heptaene-3,11-dione)

3D MOL for NP0257064 (18-[4-(2,6-dihydroxyphenyl)-4-oxobutan-2-yl]-13,15-dihydroxy-14-(1-hydroxyethylidene)-17-methyl-8-oxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,4,6,9,12,15,19-heptaene-3,11-dione)

3D SDF for NP0257064 (18-[4-(2,6-dihydroxyphenyl)-4-oxobutan-2-yl]-13,15-dihydroxy-14-(1-hydroxyethylidene)-17-methyl-8-oxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,4,6,9,12,15,19-heptaene-3,11-dione)

3D-SDF for NP0257064 (18-[4-(2,6-dihydroxyphenyl)-4-oxobutan-2-yl]-13,15-dihydroxy-14-(1-hydroxyethylidene)-17-methyl-8-oxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,4,6,9,12,15,19-heptaene-3,11-dione)

PDB for NP0257064 (18-[4-(2,6-dihydroxyphenyl)-4-oxobutan-2-yl]-13,15-dihydroxy-14-(1-hydroxyethylidene)-17-methyl-8-oxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,4,6,9,12,15,19-heptaene-3,11-dione)

3D PDB for NP0257064 (18-[4-(2,6-dihydroxyphenyl)-4-oxobutan-2-yl]-13,15-dihydroxy-14-(1-hydroxyethylidene)-17-methyl-8-oxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,4,6,9,12,15,19-heptaene-3,11-dione)

SMILES for NP0257064 (18-[4-(2,6-dihydroxyphenyl)-4-oxobutan-2-yl]-13,15-dihydroxy-14-(1-hydroxyethylidene)-17-methyl-8-oxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,4,6,9,12,15,19-heptaene-3,11-dione)

INCHI for NP0257064 (18-[4-(2,6-dihydroxyphenyl)-4-oxobutan-2-yl]-13,15-dihydroxy-14-(1-hydroxyethylidene)-17-methyl-8-oxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,4,6,9,12,15,19-heptaene-3,11-dione)

Structure for NP0257064 (18-[4-(2,6-dihydroxyphenyl)-4-oxobutan-2-yl]-13,15-dihydroxy-14-(1-hydroxyethylidene)-17-methyl-8-oxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,4,6,9,12,15,19-heptaene-3,11-dione)

3D Structure for NP0257064 (18-[4-(2,6-dihydroxyphenyl)-4-oxobutan-2-yl]-13,15-dihydroxy-14-(1-hydroxyethylidene)-17-methyl-8-oxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,4,6,9,12,15,19-heptaene-3,11-dione)