NP-MRD: Showing NP-Card for (+)-(7S,8R,1’R,3’R,5’R,6’S)-delta8’-6’-hydroxy-3,4-methylenedioxy-,5,3’,5’-trimethoxy-1’,2’,3’,4,’5’,6’-hexahydro-4’-oxo-7.3’,8.5’-neolignan (NP0332321)

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Record Information

Version

2.0

Created at

2024-01-04 04:44:52 UTC

Updated at

2024-09-03 04:18:48 UTC

NP-MRD ID

NP0332321

Natural Product DOI

https://doi.org/10.57994/1523

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-(7S,8R,1’R,3’R,5’R,6’S)-delta8’-6’-hydroxy-3,4-methylenedioxy-,5,3’,5’-trimethoxy-1’,2’,3’,4,’5’,6’-hexahydro-4’-oxo-7.3’,8.5’-neolignan

Description

(+)-(7S,8R,1’R,3’R,5’R,6’S)-delta8’-6’-hydroxy-3,4-methylenedioxy-,5,3’,5’-trimethoxy-1’,2’,3’,4,’5’,6’-hexahydro-4’-oxo-7.3’,8.5’-Neolignan belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. (+)-(7S,8R,1’R,3’R,5’R,6’S)-delta8’-6’-hydroxy-3,4-methylenedioxy-,5,3’,5’-trimethoxy-1’,2’,3’,4,’5’,6’-hexahydro-4’-oxo-7.3’,8.5’-neolignan was first documented in 2024 (PMID: 38395785). Based on a literature review very few articles have been published on (+)-(7S,8R,1’R,3’R,5’R,6’S)-delta8’-6’-hydroxy-3,4-methylenedioxy-,5,3’,5’-trimethoxy-1’,2’,3’,4,’5’,6’-hexahydro-4’-oxo-7.3’,8.5’-Neolignan.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01042404442D          

 29 32  0  0  1  0            999 V2000
    6.6661    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    0.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3786    0.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5559    0.1515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1434   -0.5629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6082   -1.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276   -0.6859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7229   -0.1248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9549   -0.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -1.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456   -2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4662    1.1627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2545    0.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432    1.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882    2.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431    0.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  7 10  1  1  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 17 13  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 18 28  1  0  0  0  0
 12 29  2  0  0  0  0
M  END


  Mrv2104 01042404442D          

 29 32  0  0  1  0            999 V2000
    6.6661    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    0.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3786    0.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5559    0.1515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1434   -0.5629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6082   -1.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276   -0.6859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7229   -0.1248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9549   -0.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -1.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456   -2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4662    1.1627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2545    0.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432    1.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882    2.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431    0.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  7 10  1  1  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 17 13  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 18 28  1  0  0  0  0
 12 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332321

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC2=C1OCO2)[C@@H]1[C@@H](C)[C@@]2(OC)[C@@H](O)[C@H](CC=C)C[C@]1(OC)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O7/c1-6-7-13-10-21(26-4)17(12(2)22(27-5,19(13)23)20(21)24)14-8-15(25-3)18-16(9-14)28-11-29-18/h6,8-9,12-13,17,19,23H,1,7,10-11H2,2-5H3/t12-,13-,17+,19+,21-,22-/m1/s1

> <INCHI_KEY>
TZMFUTSJKCOTPQ-ASEGUAHDSA-N

> <FORMULA>
C22H28O7

> <MOLECULAR_WEIGHT>
404.459

> <EXACT_MASS>
404.183503242

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.74854268190953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,3R,5R,6S,7R)-2-hydroxy-1,5-dimethoxy-6-(7-methoxy-2H-1,3-benzodioxol-5-yl)-7-methyl-3-(prop-2-en-1-yl)bicyclo[3.2.1]octan-8-one

> <JCHEM_LOGP>
2.794559150333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.581362946980486

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4193118469907353

> <JCHEM_POLAR_SURFACE_AREA>
83.45000000000002

> <JCHEM_REFRACTIVITY>
104.5521

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R,5R,6S,7R)-2-hydroxy-1,5-dimethoxy-6-(7-methoxy-2H-1,3-benzodioxol-5-yl)-7-methyl-3-(prop-2-en-1-yl)bicyclo[3.2.1]octan-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-JAN-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JAN-24         0                                  
HETATM    1  C   UNK     0      12.443   1.325   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.908   1.440   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.040   0.168   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.504   0.283   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.734  -1.051   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.602  -2.323   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.212  -1.280   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.083  -0.233   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.649  -0.795   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.758  -2.752   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.805  -3.881   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.910   0.477   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.470   2.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.942   1.716   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.241   3.693   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.445   4.653   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.864   6.693   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.374   0.592   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   10   12                                             
CONECT    8    7    9   17                                                  
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10                                                            
CONECT   12    7   13   29                                                  
CONECT   13   12   14   15   17                                             
CONECT   14   13    4                                                       
CONECT   15   13   16                                                       
CONECT   16   15                                                            
CONECT   17   13    8   18                                                  
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   20   23   25                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   18                                                       
CONECT   29   12                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Value	Source
(+)-(7S,8R,1’R,3’r,5’r,6’s)-δ8’-6’-hydroxy-3,4-methylenedioxy-,5,3’,5’-trimethoxy-1’,2’,3’,4,’5’,6’-hexahydro-4’-oxo-7.3’,8.5’-neolignan	Generator

Chemical Formula

C₂₂H₂₈O₇

Average Mass

404.4590 Da

Monoisotopic Mass

404.18350 Da

IUPAC Name

(1R,2S,3R,5R,6S,7R)-2-hydroxy-1,5-dimethoxy-6-(7-methoxy-2H-1,3-benzodioxol-5-yl)-7-methyl-3-(prop-2-en-1-yl)bicyclo[3.2.1]octan-8-one

Traditional Name

(1R,2S,3R,5R,6S,7R)-2-hydroxy-1,5-dimethoxy-6-(7-methoxy-2H-1,3-benzodioxol-5-yl)-7-methyl-3-(prop-2-en-1-yl)bicyclo[3.2.1]octan-8-one

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC2=C1OCO2)[C@@H]1[C@@H](C)[C@@]2(OC)[C@@H](O)[C@H](CC=C)C[C@]1(OC)C2=O

InChI Identifier

InChI=1S/C22H28O7/c1-6-7-13-10-21(26-4)17(12(2)22(27-5,19(13)23)20(21)24)14-8-15(25-3)18-16(9-14)28-11-29-18/h6,8-9,12-13,17,19,23H,1,7,10-11H2,2-5H3/t12-,13-,17+,19+,21-,22-/m1/s1

InChI Key

TZMFUTSJKCOTPQ-ASEGUAHDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	batista.junior@unifesp.br	Federal University of Sao Paulo - UNIFESP	Joao M Batista Jr	2024-05-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, CDCl3, experimental)	batista.junior@unifesp.br	Federal University of Sao Paulo - UNIFESP	Joao M Batista Jr	2024-05-03	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	batista.junior@unifesp.br	Federal University of Sao Paulo - UNIFESP	Joao M Batista Jr	2024-05-03	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	batista.junior@unifesp.br	Federal University of Sao Paulo - UNIFESP	Joao M Batista Jr	2024-05-03	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	batista.junior@unifesp.br	Federal University of Sao Paulo - UNIFESP	Joao M Batista Jr	2024-05-03	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	batista.junior@unifesp.br	Federal University of Sao Paulo - UNIFESP	Joao M Batista Jr	2024-05-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, CDCl3, experimental)	batista.junior@unifesp.br	Federal University of Sao Paulo - UNIFESP	Joao M Batista Jr	2024-05-03	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ocotea aciphylla		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Anisole
Alkyl aryl ether
Benzenoid
Monosaccharide
Beta-hydroxy ketone
Cyclic alcohol
Meta-dioxole
Secondary alcohol
Ketone
Oxacycle
Ether
Dialkyl ether
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	2.79	ChemAxon
pKa (Strongest Acidic)	13.58	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	104.55 m³·mol⁻¹	ChemAxon
Polarizability	42.75 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (+)-(7S,8R,1’R,3’R,5’R,6’S)-delta8’-6’-hydroxy-3,4-methylenedioxy-,5,3’,5’-trimethoxy-1’,2’,3’,4,’5’,6’-hexahydro-4’-oxo-7.3’,8.5’-neolignan (NP0332321)

MOL for NP0332321 ((+)-(7S,8R,1’R,3’R,5’R,6’S)-delta8’-6’-hydroxy-3,4-methylenedioxy-,5,3’,5’-trimethoxy-1’,2’,3’,4,’5’,6’-hexahydro-4’-oxo-7.3’,8.5’-neolignan)

3D MOL for NP0332321 ((+)-(7S,8R,1’R,3’R,5’R,6’S)-delta8’-6’-hydroxy-3,4-methylenedioxy-,5,3’,5’-trimethoxy-1’,2’,3’,4,’5’,6’-hexahydro-4’-oxo-7.3’,8.5’-neolignan)

3D SDF for NP0332321 ((+)-(7S,8R,1’R,3’R,5’R,6’S)-delta8’-6’-hydroxy-3,4-methylenedioxy-,5,3’,5’-trimethoxy-1’,2’,3’,4,’5’,6’-hexahydro-4’-oxo-7.3’,8.5’-neolignan)

3D-SDF for NP0332321 ((+)-(7S,8R,1’R,3’R,5’R,6’S)-delta8’-6’-hydroxy-3,4-methylenedioxy-,5,3’,5’-trimethoxy-1’,2’,3’,4,’5’,6’-hexahydro-4’-oxo-7.3’,8.5’-neolignan)

PDB for NP0332321 ((+)-(7S,8R,1’R,3’R,5’R,6’S)-delta8’-6’-hydroxy-3,4-methylenedioxy-,5,3’,5’-trimethoxy-1’,2’,3’,4,’5’,6’-hexahydro-4’-oxo-7.3’,8.5’-neolignan)

3D PDB for NP0332321 ((+)-(7S,8R,1’R,3’R,5’R,6’S)-delta8’-6’-hydroxy-3,4-methylenedioxy-,5,3’,5’-trimethoxy-1’,2’,3’,4,’5’,6’-hexahydro-4’-oxo-7.3’,8.5’-neolignan)

SMILES for NP0332321 ((+)-(7S,8R,1’R,3’R,5’R,6’S)-delta8’-6’-hydroxy-3,4-methylenedioxy-,5,3’,5’-trimethoxy-1’,2’,3’,4,’5’,6’-hexahydro-4’-oxo-7.3’,8.5’-neolignan)

INCHI for NP0332321 ((+)-(7S,8R,1’R,3’R,5’R,6’S)-delta8’-6’-hydroxy-3,4-methylenedioxy-,5,3’,5’-trimethoxy-1’,2’,3’,4,’5’,6’-hexahydro-4’-oxo-7.3’,8.5’-neolignan)

Structure for NP0332321 ((+)-(7S,8R,1’R,3’R,5’R,6’S)-delta8’-6’-hydroxy-3,4-methylenedioxy-,5,3’,5’-trimethoxy-1’,2’,3’,4,’5’,6’-hexahydro-4’-oxo-7.3’,8.5’-neolignan)

3D Structure for NP0332321 ((+)-(7S,8R,1’R,3’R,5’R,6’S)-delta8’-6’-hydroxy-3,4-methylenedioxy-,5,3’,5’-trimethoxy-1’,2’,3’,4,’5’,6’-hexahydro-4’-oxo-7.3’,8.5’-neolignan)