NP-MRD: Showing NP-Card for 1-[(1s,9s,12r)-9-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-11-methyl-12-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,10-dioxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-11-yl]ethanone (NP0311131)

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Record Information

Version

2.0

Created at

2022-09-11 06:55:30 UTC

Updated at

2022-09-11 06:55:30 UTC

NP-MRD ID

NP0311131

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[(1s,9s,12r)-9-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-11-methyl-12-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,10-dioxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-11-yl]ethanone

Description

1-[(1S,9S,12R)-9-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-11-methyl-12-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,10-dioxatricyclo[7.2.1.0²,⁷]Dodeca-2,4,6-trien-11-yl]ethan-1-one belongs to the class of organic compounds known as epigallocatechins. Epigallocatechins are compounds containing epigallocatechin or a derivative. Epigallocatechin is a flavan-3-ol containing a benzopyran-3,5,7-triol linked to a 3,4,5-hydroxyphenyl moiety. 1-[(1s,9s,12r)-9-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-11-methyl-12-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,10-dioxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-11-yl]ethanone is found in Vitis vinifera. Based on a literature review very few articles have been published on 1-[(1S,9S,12R)-9-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-11-methyl-12-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,10-dioxatricyclo[7.2.1.0²,⁷]Dodeca-2,4,6-trien-11-yl]ethan-1-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112208552D          

 40 44  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309112208552D          

 40 44  0  0  1  0            999 V2000
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    1.3962   -1.1368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5837   -0.9938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866    1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    2.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    2.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614    2.8702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441    0.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7990   -0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475   -1.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714   -1.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721   -2.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206   -2.9696    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  1  0  0  0
 16 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  1  0  0  0  0
  6 35  1  0  0  0  0
  5 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0311131

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(O)=C1O)[C@]12OC(C)([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=C(O)C=C(O)C=C1O2)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O14/c1-9(28)25(2)18-17-12(30)6-11(29)7-14(17)39-26(40-25,10-4-13(31)19(32)15(5-10)36-3)23(18)38-24-22(35)21(34)20(33)16(8-27)37-24/h4-7,16,18,20-24,27,29-35H,8H2,1-3H3/t16-,18+,20-,21+,22-,23-,24+,25?,26+/m1/s1

> <INCHI_KEY>
ADFRCNLBRJARNV-MHDKHVFCSA-N

> <FORMULA>
C26H30O14

> <MOLECULAR_WEIGHT>
566.512

> <EXACT_MASS>
566.163555646

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
53.971368026793996

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1S,9S,12R)-9-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-11-methyl-12-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,10-dioxatricyclo[7.2.1.0^{2,7}]dodeca-2,4,6-trien-11-yl]ethan-1-one

> <JCHEM_LOGP>
0.2608015760000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.447342357417607

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.826188974515318

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835703822036

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999997

> <JCHEM_REFRACTIVITY>
131.22920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1S,9S,12R)-9-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-11-methyl-12-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,10-dioxatricyclo[7.2.1.0^{2,7}]dodeca-2,4,6-trien-11-yl]ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.226  -6.993   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.611  -5.701   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.090  -4.329   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.747  -3.037   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.046  -1.666   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.884  -0.373   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.411  -0.566   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.939   0.405   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.918  -0.128   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.170   0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.738   0.358   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.018   2.302   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.615   2.937   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.126   4.548   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.364   2.040   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.071   2.877   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.884   1.104   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.056   0.538   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.596  -0.942   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.112  -1.209   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.640  -2.656   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.156  -2.922   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.146  -1.742   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.650  -3.836   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.177  -5.283   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.134  -3.569   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.144  -4.749   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.606  -2.122   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.090  -1.855   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.611   2.389   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.908   3.041   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.131   4.050   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.660   5.553   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.861   5.358   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.082   0.942   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.492  -1.587   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.329  -2.879   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.867  -2.801   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.628  -4.251   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.465  -5.543   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   39                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   36                                                  
CONECT    6    5    7   17   35                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    8   16                                                  
CONECT   16   15   17   30                                                  
CONECT   17   16    6   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   19   29                                                  
CONECT   29   28                                                            
CONECT   30   16   31   32   35                                             
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30    6                                                       
CONECT   36    5   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37    3   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₀O₁₄

Average Mass

566.5120 Da

Monoisotopic Mass

566.16356 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(O)=C1O)[C@]12OC(C)([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=C(O)C=C(O)C=C1O2)C(C)=O

InChI Identifier

InChI=1S/C26H30O14/c1-9(28)25(2)18-17-12(30)6-11(29)7-14(17)39-26(40-25,10-4-13(31)19(32)15(5-10)36-3)23(18)38-24-22(35)21(34)20(33)16(8-27)37-24/h4-7,16,18,20-24,27,29-35H,8H2,1-3H3/t16-,18+,20-,21+,22-,23-,24+,25?,26+/m1/s1

InChI Key

ADFRCNLBRJARNV-MHDKHVFCSA-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
Vitis vinifera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as epigallocatechins. Epigallocatechins are compounds containing epigallocatechin or a derivative. Epigallocatechin is a flavan-3-ol containing a benzopyran-3,5,7-triol linked to a 3,4,5-hydroxyphenyl moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Epigallocatechins

Alternative Parents

Substituents

Epigallocatechin
3p-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
Methoxyphenol
1-benzopyran
Anisole
Phenoxy compound
Phenol ether
Catechol
Methoxybenzene
Ketal
Alkyl aryl ether
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Monosaccharide
Benzenoid
Monocyclic benzene moiety
Oxolane
Ketone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Acetal
Polyol
Organic oxygen compound
Aldehyde
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Carbonyl group
Primary 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	0.26	ChemAxon
pKa (Strongest Acidic)	8.83	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	225.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	131.23 m³·mol⁻¹	ChemAxon
Polarizability	53.97 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

103885313

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102002905

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[(1s,9s,12r)-9-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-11-methyl-12-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,10-dioxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-11-yl]ethanone (NP0311131)

MOL for NP0311131 (1-[(1s,9s,12r)-9-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-11-methyl-12-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,10-dioxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-11-yl]ethanone)

3D MOL for NP0311131 (1-[(1s,9s,12r)-9-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-11-methyl-12-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,10-dioxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-11-yl]ethanone)

3D SDF for NP0311131 (1-[(1s,9s,12r)-9-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-11-methyl-12-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,10-dioxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-11-yl]ethanone)

3D-SDF for NP0311131 (1-[(1s,9s,12r)-9-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-11-methyl-12-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,10-dioxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-11-yl]ethanone)

PDB for NP0311131 (1-[(1s,9s,12r)-9-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-11-methyl-12-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,10-dioxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-11-yl]ethanone)

3D PDB for NP0311131 (1-[(1s,9s,12r)-9-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-11-methyl-12-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,10-dioxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-11-yl]ethanone)

SMILES for NP0311131 (1-[(1s,9s,12r)-9-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-11-methyl-12-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,10-dioxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-11-yl]ethanone)

INCHI for NP0311131 (1-[(1s,9s,12r)-9-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-11-methyl-12-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,10-dioxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-11-yl]ethanone)

Structure for NP0311131 (1-[(1s,9s,12r)-9-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-11-methyl-12-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,10-dioxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-11-yl]ethanone)

3D Structure for NP0311131 (1-[(1s,9s,12r)-9-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-11-methyl-12-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,10-dioxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-11-yl]ethanone)