NP-MRD: Showing NP-Card for (1s,17r,20r)-20-{[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]henicosa-2,4(13),6,8,10,14-hexaene-5,12-dione (NP0178850)

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Record Information

Version

2.0

Created at

2022-09-03 16:55:36 UTC

Updated at

2022-09-03 16:55:36 UTC

NP-MRD ID

NP0178850

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,17r,20r)-20-{[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]henicosa-2,4(13),6,8,10,14-hexaene-5,12-dione

Description

Nidurufin-2'-(4-O-methyl)-beta-D-glucopyranose belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. (1s,17r,20r)-20-{[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]henicosa-2,4(13),6,8,10,14-hexaene-5,12-dione is found in Aschersonia marginata. Based on a literature review very few articles have been published on Nidurufin-2'-(4-O-methyl)-beta-D-glucopyranose.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032218552D          

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M  END

     RDKit          3D

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  Mrv1652309032218552D          

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    7.6523    4.0120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3089    4.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4736    3.9343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9516    4.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  1  0  0  0
 13 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 18 35  1  0  0  0  0
 35 36  2  0  0  0  0
  8 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0178850

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2CC[C@]3(C)O[C@H]2C2=C(O)C4=C(C=C2O3)C(=O)C2=CC(O)=CC(O)=C2C4=O)O[C@@H]1CO

> <INCHI_IDENTIFIER>
InChI=1S/C27H28O13/c1-27-4-3-13(37-26-23(35)22(34)25(36-2)15(8-28)38-26)24(40-27)18-14(39-27)7-11-17(21(18)33)20(32)16-10(19(11)31)5-9(29)6-12(16)30/h5-7,13,15,22-26,28-30,33-35H,3-4,8H2,1-2H3/t13-,15-,22-,23-,24-,25-,26-,27+/m1/s1

> <INCHI_KEY>
UJFRXIHRUIYXDV-QGTVOCGTSA-N

> <FORMULA>
C27H28O13

> <MOLECULAR_WEIGHT>
560.508

> <EXACT_MASS>
560.152990962

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
55.74785421767613

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,17R,20R)-20-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0^{2,15}.0^{4,13}.0^{6,11}]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione

> <JCHEM_LOGP>
1.9073504196666669

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.8265206927315925

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.151369180180265

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98129245910322

> <JCHEM_POLAR_SURFACE_AREA>
201.66999999999993

> <JCHEM_REFRACTIVITY>
133.36299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,17R,20R)-20-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0^{2,15}.0^{4,13}.0^{6,11}]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione

> <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      18.884   7.054   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      17.992   5.799   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      16.458   5.944   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.566   4.689   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.207   3.288   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      15.315   2.033   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      14.033   4.834   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      13.392   6.234   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.859   6.379   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      11.218   7.779   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.266   8.907   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.210  10.446   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.082  11.495   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.619  12.938   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.543  11.438   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.495  10.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.134  11.031   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.829  10.213   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.885   8.674   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.246   7.953   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.303   6.414   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.551   8.771   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.679   7.723   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.852   9.433   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.581   7.856   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.637   6.317   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.220   8.577   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.915   7.758   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.971   6.219   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.554   8.479   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.498  10.018   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.863  10.739   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.803  10.836   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.164  10.116   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.468  10.934   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.412  12.473   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      14.284   7.489   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.643   8.889   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      15.817   7.344   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      16.710   8.599   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   39                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9   37                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   24                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   35                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   16   23                                                  
CONECT   23   22   10   24                                                  
CONECT   24   23   13                                                       
CONECT   25   19   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   34                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   27   35                                                  
CONECT   35   34   18   36                                                  
CONECT   36   35                                                            
CONECT   37    8   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37    3   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

View in JSmol

Synonyms

Value	Source
Nidurufin-2'-(4-O-methyl)-b-D-glucopyranose	Generator
Nidurufin-2'-(4-O-methyl)-β-D-glucopyranose	Generator

Chemical Formula

C₂₇H₂₈O₁₃

Average Mass

560.5080 Da

Monoisotopic Mass

560.15299 Da

IUPAC Name

(1S,17R,20R)-20-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0^{2,15}.0^{4,13}.0^{6,11}]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2CC[C@]3(C)O[C@H]2C2=C(O)C4=C(C=C2O3)C(=O)C2=CC(O)=CC(O)=C2C4=O)O[C@@H]1CO

InChI Identifier

InChI=1S/C27H28O13/c1-27-4-3-13(37-26-23(35)22(34)25(36-2)15(8-28)38-26)24(40-27)18-14(39-27)7-11-17(21(18)33)20(32)16-10(19(11)31)5-9(29)6-12(16)30/h5-7,13,15,22-26,28-30,33-35H,3-4,8H2,1-2H3/t13-,15-,22-,23-,24-,25-,26-,27+/m1/s1

InChI Key

UJFRXIHRUIYXDV-QGTVOCGTSA-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
Aschersonia marginata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Hydroxyanthraquinones

Alternative Parents

Substituents

Hydroxyanthraquinone
Disaccharide
Glycosyl compound
O-glycosyl compound
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Ketal
Oxane
Vinylogous acid
Ketone
Secondary alcohol
Acetal
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Aldehyde
Hydrocarbon derivative
Alcohol
Organooxygen compound
Primary alcohol
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	1.91	ChemAxon
pKa (Strongest Acidic)	7.15	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	201.67 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	133.36 m³·mol⁻¹	ChemAxon
Polarizability	55.75 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	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

78438085

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71770710

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,17r,20r)-20-{[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]henicosa-2,4(13),6,8,10,14-hexaene-5,12-dione (NP0178850)

MOL for NP0178850 ((1s,17r,20r)-20-{[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]henicosa-2,4(13),6,8,10,14-hexaene-5,12-dione)

3D MOL for NP0178850 ((1s,17r,20r)-20-{[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]henicosa-2,4(13),6,8,10,14-hexaene-5,12-dione)

3D SDF for NP0178850 ((1s,17r,20r)-20-{[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]henicosa-2,4(13),6,8,10,14-hexaene-5,12-dione)

3D-SDF for NP0178850 ((1s,17r,20r)-20-{[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]henicosa-2,4(13),6,8,10,14-hexaene-5,12-dione)

PDB for NP0178850 ((1s,17r,20r)-20-{[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]henicosa-2,4(13),6,8,10,14-hexaene-5,12-dione)

3D PDB for NP0178850 ((1s,17r,20r)-20-{[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]henicosa-2,4(13),6,8,10,14-hexaene-5,12-dione)

SMILES for NP0178850 ((1s,17r,20r)-20-{[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]henicosa-2,4(13),6,8,10,14-hexaene-5,12-dione)

INCHI for NP0178850 ((1s,17r,20r)-20-{[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]henicosa-2,4(13),6,8,10,14-hexaene-5,12-dione)

Structure for NP0178850 ((1s,17r,20r)-20-{[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]henicosa-2,4(13),6,8,10,14-hexaene-5,12-dione)

3D Structure for NP0178850 ((1s,17r,20r)-20-{[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]henicosa-2,4(13),6,8,10,14-hexaene-5,12-dione)