NP-MRD: Showing NP-Card for (2s,3r,4r,5s,6r)-2-ethoxy-3-hydroxy-6-(3-hydroxy-4-methoxyphenyl)-10,12-dimethoxy-n,n-dimethyl-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-carboxamide (NP0196978)

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Record Information

Version

2.0

Created at

2022-09-04 15:09:38 UTC

Updated at

2022-09-04 15:09:38 UTC

NP-MRD ID

NP0196978

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4r,5s,6r)-2-ethoxy-3-hydroxy-6-(3-hydroxy-4-methoxyphenyl)-10,12-dimethoxy-n,n-dimethyl-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-carboxamide

Description

(1R)-2,3,3a,8b-Tetrahydro-8bbeta-ethoxy-1alpha-hydroxy-6,8-dimethoxy-3abeta-(3-hydroxy-4-methoxyphenyl)-N,N-dimethyl-3beta-phenyl-1H-cyclopenta[b]benzofuran-2alpha-carboxamide belongs to the class of organic compounds known as flavaglines. These are heterocyclic compounds with a structure characterized by a cyclopenta[b]benzofuran skeleton. (2s,3r,4r,5s,6r)-2-ethoxy-3-hydroxy-6-(3-hydroxy-4-methoxyphenyl)-10,12-dimethoxy-n,n-dimethyl-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-carboxamide is found in Aglaia odorata. Based on a literature review very few articles have been published on (1R)-2,3,3a,8b-Tetrahydro-8bbeta-ethoxy-1alpha-hydroxy-6,8-dimethoxy-3abeta-(3-hydroxy-4-methoxyphenyl)-N,N-dimethyl-3beta-phenyl-1H-cyclopenta[b]benzofuran-2alpha-carboxamide.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042217092D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309042217092D          

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    0.3153   -3.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359   -3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379   -4.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807   -4.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0013   -3.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033   -2.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739   -1.5973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2056   -1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294   -1.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -0.5167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406   -0.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627    0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507   -1.1256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2670   -0.3007    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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  6  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  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 17 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 33 39  1  0  0  0  0
  4 39  1  0  0  0  0
 39 40  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0196978

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCO[C@@]12[C@H](O)[C@@H]([C@@H](C3=CC=CC=C3)[C@@]1(OC1=CC(OC)=CC(OC)=C21)C1=CC=C(OC)C(O)=C1)C(=O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H35NO8/c1-7-39-31-27-23(38-6)16-20(36-4)17-24(27)40-30(31,19-13-14-22(37-5)21(33)15-19)26(18-11-9-8-10-12-18)25(28(31)34)29(35)32(2)3/h8-17,25-26,28,33-34H,7H2,1-6H3/t25-,26-,28-,30+,31+/m1/s1

> <INCHI_KEY>
SEHXMLGMXDXXIJ-ZTLBFRGQSA-N

> <FORMULA>
C31H35NO8

> <MOLECULAR_WEIGHT>
549.62

> <EXACT_MASS>
549.236267091

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
58.09352293857346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6R)-2-ethoxy-3-hydroxy-6-(3-hydroxy-4-methoxyphenyl)-10,12-dimethoxy-N,N-dimethyl-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-triene-4-carboxamide

> <JCHEM_LOGP>
3.084900678666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.256966393035128

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.7703147653042

> <JCHEM_PKA_STRONGEST_BASIC>
-1.679433755618374

> <JCHEM_POLAR_SURFACE_AREA>
106.92000000000002

> <JCHEM_REFRACTIVITY>
147.74220000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6R)-2-ethoxy-3-hydroxy-6-(3-hydroxy-4-methoxyphenyl)-10,12-dimethoxy-N,N-dimethyl-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-triene-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       3.564   1.044   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.059  -0.411   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.067  -1.576   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.562  -3.031   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.102  -3.061   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.155  -1.937   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.708  -0.463   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.761   0.661   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.655  -2.287   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.102  -3.761   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.601  -4.110   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.654  -2.987   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.049  -4.885   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.549  -4.535   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.286  -5.415   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.058  -4.486   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.027  -6.025   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.346  -6.821   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.315  -8.361   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.967  -9.105   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.936 -10.644   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.255 -11.441   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.649  -8.309   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.300  -9.052   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.679  -6.769   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.518  -4.455   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.589  -5.683   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.187  -7.102   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.257  -8.330   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.271  -8.139   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.869  -6.720   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.940  -5.492   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.071  -2.982   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.384  -2.477   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.548  -3.485   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0      -0.674  -0.965   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -2.129  -0.460   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.490   0.043   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.335  -2.101   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.365  -0.561   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   16   39                                             
CONECT    5    4    6   14                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13    5   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15    4   17   26                                             
CONECT   17   16   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   17                                                       
CONECT   26   16   27   33                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   26   34   39                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   33    4   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

View in JSmol

Synonyms

Value	Source
(1R)-2,3,3a,8b-Tetrahydro-8bbeta-ethoxy-1a-hydroxy-6,8-dimethoxy-3abeta-(3-hydroxy-4-methoxyphenyl)-N,N-dimethyl-3b-phenyl-1H-cyclopenta[b]benzofuran-2a-carboxamide	Generator
(1R)-2,3,3a,8b-Tetrahydro-8bbeta-ethoxy-1α-hydroxy-6,8-dimethoxy-3abeta-(3-hydroxy-4-methoxyphenyl)-N,N-dimethyl-3β-phenyl-1H-cyclopenta[b]benzofuran-2α-carboxamide	Generator

Chemical Formula

C₃₁H₃₅NO₈

Average Mass

549.6200 Da

Monoisotopic Mass

549.23627 Da

IUPAC Name

(2S,3R,4R,5S,6R)-2-ethoxy-3-hydroxy-6-(3-hydroxy-4-methoxyphenyl)-10,12-dimethoxy-N,N-dimethyl-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-triene-4-carboxamide

Traditional Name

(2S,3R,4R,5S,6R)-2-ethoxy-3-hydroxy-6-(3-hydroxy-4-methoxyphenyl)-10,12-dimethoxy-N,N-dimethyl-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-triene-4-carboxamide

CAS Registry Number

Not Available

SMILES

CCO[C@@]12[C@H](O)[C@@H]([C@@H](C3=CC=CC=C3)[C@@]1(OC1=CC(OC)=CC(OC)=C21)C1=CC=C(OC)C(O)=C1)C(=O)N(C)C

InChI Identifier

InChI=1S/C31H35NO8/c1-7-39-31-27-23(38-6)16-20(36-4)17-24(27)40-30(31,19-13-14-22(37-5)21(33)15-19)26(18-11-9-8-10-12-18)25(28(31)34)29(35)32(2)3/h8-17,25-26,28,33-34H,7H2,1-6H3/t25-,26-,28-,30+,31+/m1/s1

InChI Key

SEHXMLGMXDXXIJ-ZTLBFRGQSA-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
Aglaia odorata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavaglines. These are heterocyclic compounds with a structure characterized by a cyclopenta[b]benzofuran skeleton.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Flavaglines

Direct Parent

Flavaglines

Alternative Parents

Substituents

Flavagline skeleton
Stilbene
Methoxyphenol
Coumaran
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Cyclic alcohol
Secondary alcohol
Carboxamide group
Oxacycle
Carboxylic acid derivative
Dialkyl ether
Ether
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Organopnictogen 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	3.08	ChemAxon
pKa (Strongest Acidic)	9.77	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	106.92 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	147.74 m³·mol⁻¹	ChemAxon
Polarizability	58.09 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

8920562

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10745233

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,4r,5s,6r)-2-ethoxy-3-hydroxy-6-(3-hydroxy-4-methoxyphenyl)-10,12-dimethoxy-n,n-dimethyl-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-carboxamide (NP0196978)

MOL for NP0196978 ((2s,3r,4r,5s,6r)-2-ethoxy-3-hydroxy-6-(3-hydroxy-4-methoxyphenyl)-10,12-dimethoxy-n,n-dimethyl-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-carboxamide)

3D MOL for NP0196978 ((2s,3r,4r,5s,6r)-2-ethoxy-3-hydroxy-6-(3-hydroxy-4-methoxyphenyl)-10,12-dimethoxy-n,n-dimethyl-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-carboxamide)

3D SDF for NP0196978 ((2s,3r,4r,5s,6r)-2-ethoxy-3-hydroxy-6-(3-hydroxy-4-methoxyphenyl)-10,12-dimethoxy-n,n-dimethyl-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-carboxamide)

3D-SDF for NP0196978 ((2s,3r,4r,5s,6r)-2-ethoxy-3-hydroxy-6-(3-hydroxy-4-methoxyphenyl)-10,12-dimethoxy-n,n-dimethyl-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-carboxamide)

PDB for NP0196978 ((2s,3r,4r,5s,6r)-2-ethoxy-3-hydroxy-6-(3-hydroxy-4-methoxyphenyl)-10,12-dimethoxy-n,n-dimethyl-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-carboxamide)

3D PDB for NP0196978 ((2s,3r,4r,5s,6r)-2-ethoxy-3-hydroxy-6-(3-hydroxy-4-methoxyphenyl)-10,12-dimethoxy-n,n-dimethyl-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-carboxamide)

SMILES for NP0196978 ((2s,3r,4r,5s,6r)-2-ethoxy-3-hydroxy-6-(3-hydroxy-4-methoxyphenyl)-10,12-dimethoxy-n,n-dimethyl-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-carboxamide)

INCHI for NP0196978 ((2s,3r,4r,5s,6r)-2-ethoxy-3-hydroxy-6-(3-hydroxy-4-methoxyphenyl)-10,12-dimethoxy-n,n-dimethyl-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-carboxamide)

Structure for NP0196978 ((2s,3r,4r,5s,6r)-2-ethoxy-3-hydroxy-6-(3-hydroxy-4-methoxyphenyl)-10,12-dimethoxy-n,n-dimethyl-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-carboxamide)

3D Structure for NP0196978 ((2s,3r,4r,5s,6r)-2-ethoxy-3-hydroxy-6-(3-hydroxy-4-methoxyphenyl)-10,12-dimethoxy-n,n-dimethyl-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-carboxamide)