NP-MRD: Showing NP-Card for [(2s,3r,4s,5s)-6-[4,5-dihydroxy-2-(hydroxymethyl)-9-methyl-10-oxoanthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate (NP0208498)

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Record Information

Version

2.0

Created at

2022-09-05 05:31:19 UTC

Updated at

2022-09-05 05:31:20 UTC

NP-MRD ID

NP0208498

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2s,3r,4s,5s)-6-[4,5-dihydroxy-2-(hydroxymethyl)-9-methyl-10-oxoanthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate

Description

[(2S,3R,4S,5S)-6-[4,5-dihydroxy-2-(hydroxymethyl)-9-methyl-10-oxo-9,10-dihydroanthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. [(2s,3r,4s,5s)-6-[4,5-dihydroxy-2-(hydroxymethyl)-9-methyl-10-oxoanthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate is found in Aloe sinkatana. Based on a literature review very few articles have been published on [(2S,3R,4S,5S)-6-[4,5-dihydroxy-2-(hydroxymethyl)-9-methyl-10-oxo-9,10-dihydroanthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052207312D          

 42 46  0  0  1  0            999 V2000
    2.6737    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309052207312D          

 42 46  0  0  1  0            999 V2000
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    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  6  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
 34 42  1  0  0  0  0
  2 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0208498

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C2O[C@@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)C2=CC=CC(O)=C2C(=O)C2=C(O)C=C(CO)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C31H30O11/c1-31(18-3-2-4-20(34)24(18)27(38)25-19(31)11-16(13-32)12-21(25)35)30-29(40)28(39)26(37)22(42-30)14-41-23(36)10-7-15-5-8-17(33)9-6-15/h2-12,22,26,28-30,32-35,37,39-40H,13-14H2,1H3/b10-7+/t22-,26-,28+,29-,30?,31?/m0/s1

> <INCHI_KEY>
VZGSSLNWEFGKFM-XNYBVMJWSA-N

> <FORMULA>
C31H30O11

> <MOLECULAR_WEIGHT>
578.57

> <EXACT_MASS>
578.178811786

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
58.24416047453032

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3R,4S,5S)-6-[4,5-dihydroxy-2-(hydroxymethyl)-9-methyl-10-oxo-9,10-dihydroanthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
3.5233159720000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.848768191939836

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.254064099995013

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8785943766957622

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999998

> <JCHEM_REFRACTIVITY>
160.23420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4S,5S)-6-[4,5-dihydroxy-2-(hydroxymethyl)-9-methyl-10-oxoanthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       4.991   3.490   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.011   3.490   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.495   3.222   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.505   4.402   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.012   4.135   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.002   5.314   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.518   5.047   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.045   3.600   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.508   6.227   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.025   5.959   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.015   7.139   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.531   6.871   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.521   8.051   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.995   9.498   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -9.985  10.678   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -7.478   9.766   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.488   8.586   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.031   5.849   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.041   7.029   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.548   6.117   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.075   7.564   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.538   4.937   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.054   5.204   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   25   42                                             
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   12                                                       
CONECT   19    5   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21    3   24                                                  
CONECT   24   23                                                            
CONECT   25    2   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   25   32                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   42                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42                                                       
CONECT   42   41   34    2                                                  
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Value	Source
[(2S,3R,4S,5S)-6-[4,5-Dihydroxy-2-(hydroxymethyl)-9-methyl-10-oxo-9,10-dihydroanthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₁H₃₀O₁₁

Average Mass

578.5700 Da

Monoisotopic Mass

578.17881 Da

IUPAC Name

[(2S,3R,4S,5S)-6-[4,5-dihydroxy-2-(hydroxymethyl)-9-methyl-10-oxo-9,10-dihydroanthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

[(2S,3R,4S,5S)-6-[4,5-dihydroxy-2-(hydroxymethyl)-9-methyl-10-oxoanthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

CC1(C2O[C@@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)C2=CC=CC(O)=C2C(=O)C2=C(O)C=C(CO)C=C12

InChI Identifier

InChI=1S/C31H30O11/c1-31(18-3-2-4-20(34)24(18)27(38)25-19(31)11-16(13-32)12-21(25)35)30-29(40)28(39)26(37)22(42-30)14-41-23(36)10-7-15-5-8-17(33)9-6-15/h2-12,22,26,28-30,32-35,37,39-40H,13-14H2,1H3/b10-7+/t22-,26-,28+,29-,30?,31?/m0/s1

InChI Key

VZGSSLNWEFGKFM-XNYBVMJWSA-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
Aloe sinkatana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Not Available

Direct Parent

Anthracenes

Alternative Parents

Substituents

Anthracene
Coumaric acid ester
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Glycosyl compound
C-glycosyl compound
Aryl ketone
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Fatty acyl
Oxane
Monosaccharide
Monocyclic benzene moiety
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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	3.52	ChemAxon
pKa (Strongest Acidic)	8.25	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	194.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	160.23 m³·mol⁻¹	ChemAxon
Polarizability	58.24 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

162817002

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2s,3r,4s,5s)-6-[4,5-dihydroxy-2-(hydroxymethyl)-9-methyl-10-oxoanthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate (NP0208498)

MOL for NP0208498 ([(2s,3r,4s,5s)-6-[4,5-dihydroxy-2-(hydroxymethyl)-9-methyl-10-oxoanthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D MOL for NP0208498 ([(2s,3r,4s,5s)-6-[4,5-dihydroxy-2-(hydroxymethyl)-9-methyl-10-oxoanthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D SDF for NP0208498 ([(2s,3r,4s,5s)-6-[4,5-dihydroxy-2-(hydroxymethyl)-9-methyl-10-oxoanthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D-SDF for NP0208498 ([(2s,3r,4s,5s)-6-[4,5-dihydroxy-2-(hydroxymethyl)-9-methyl-10-oxoanthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

PDB for NP0208498 ([(2s,3r,4s,5s)-6-[4,5-dihydroxy-2-(hydroxymethyl)-9-methyl-10-oxoanthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D PDB for NP0208498 ([(2s,3r,4s,5s)-6-[4,5-dihydroxy-2-(hydroxymethyl)-9-methyl-10-oxoanthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

SMILES for NP0208498 ([(2s,3r,4s,5s)-6-[4,5-dihydroxy-2-(hydroxymethyl)-9-methyl-10-oxoanthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

INCHI for NP0208498 ([(2s,3r,4s,5s)-6-[4,5-dihydroxy-2-(hydroxymethyl)-9-methyl-10-oxoanthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

Structure for NP0208498 ([(2s,3r,4s,5s)-6-[4,5-dihydroxy-2-(hydroxymethyl)-9-methyl-10-oxoanthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D Structure for NP0208498 ([(2s,3r,4s,5s)-6-[4,5-dihydroxy-2-(hydroxymethyl)-9-methyl-10-oxoanthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)