NP-MRD: Showing NP-Card for (2s,3r,5s,6r)-6-(2h-1,3-benzodioxol-5-yl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol (NP0169194)

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Record Information

Version

2.0

Created at

2022-09-03 05:06:47 UTC

Updated at

2022-09-03 05:06:47 UTC

NP-MRD ID

NP0169194

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,5s,6r)-6-(2h-1,3-benzodioxol-5-yl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol

Description

8BH-Cyclopenta[b]benzofuran-1,8b-diol, 3a-(1,3-benzodioxol-5-yl)-1,2,3,3a-tetrahydro-6,8-dimethoxy-3-phenyl-, (1R,3S,3aR,8bS)- 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,5s,6r)-6-(2h-1,3-benzodioxol-5-yl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol is found in Aglaia elliptica, Aglaia perviridis and Aglaia spectabilis. Based on a literature review very few articles have been published on 8bH-Cyclopenta[b]benzofuran-1,8b-diol, 3a-(1,3-benzodioxol-5-yl)-1,2,3,3a-tetrahydro-6,8-dimethoxy-3-phenyl-, (1R,3S,3aR,8bS)-.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032207062D          

 33 38  0  0  1  0            999 V2000
    5.7076    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436    3.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402    2.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008    2.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973    1.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579    1.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    0.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    2.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727    3.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    3.7260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    3.2280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6219    4.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994    4.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8831    5.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    5.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118    5.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281    4.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139    5.8682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635    6.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449    6.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133    3.2118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3153    3.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033    3.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0013    4.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807    5.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379    5.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359    4.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739    2.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    1.9506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2670    1.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    2.4486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1788    1.6691    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
  5  6  1  0  0  0  0
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  8 32  1  0  0  0  0
 12 32  1  0  0  0  0
 32 33  1  1  0  0  0
M  END

     RDKit          3D

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   -2.0680   -1.4722   -2.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189   -1.8318   -1.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403   -1.4315   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435   -0.7001    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5693   -1.9037    0.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1080   -2.8120   -0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3694   -2.5443   -1.7653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663    1.6522    1.2852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1291    2.0498    0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648    2.3243    1.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3576    2.7030    1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864    2.8282    0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9691   -3.8692   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1878   -2.6259   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7299    1.4595    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7906    2.2465    2.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0798    2.9146    2.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8062    3.1266    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007    2.6548   -1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309032207062D          

 33 38  0  0  1  0            999 V2000
    5.7076    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436    3.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402    2.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008    2.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973    1.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579    1.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    0.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    2.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727    3.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    3.7260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    3.2280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.8831    5.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    5.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118    5.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0169194

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(OC)=C2C(O[C@]3([C@@H](C[C@@H](O)[C@@]23O)C2=CC=CC=C2)C2=CC=C3OCOC3=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H24O7/c1-29-17-11-21(30-2)24-22(12-17)33-26(16-8-9-19-20(10-16)32-14-31-19)18(13-23(27)25(24,26)28)15-6-4-3-5-7-15/h3-12,18,23,27-28H,13-14H2,1-2H3/t18-,23+,25+,26-/m0/s1

> <INCHI_KEY>
ZPHNJERYFDKEMS-LHVBDCGNSA-N

> <FORMULA>
C26H24O7

> <MOLECULAR_WEIGHT>
448.471

> <EXACT_MASS>
448.152203113

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.2353780057236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,5S,6R)-6-(2H-1,3-benzodioxol-5-yl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-triene-2,3-diol

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.150374784333333

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.505635365491347

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.650537467365053

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3697963936008115

> <JCHEM_POLAR_SURFACE_AREA>
86.61000000000001

> <JCHEM_REFRACTIVITY>
117.86370000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,5S,6R)-6-(2H-1,3-benzodioxol-5-yl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-triene-2,3-diol

> <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      10.654   4.527   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.601   5.650   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.102   5.301   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.655   3.827   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.155   3.477   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.708   2.003   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.761   0.879   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.102   4.601   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.549   6.075   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.049   6.425   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.286   6.955   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.058   6.026   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.027   7.565   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.679   8.309   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.649   9.849   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.967  10.645   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.315   9.901   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.346   8.361   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.439  10.954   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.785  12.348   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.257  12.157   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.518   5.995   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.589   7.223   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.940   7.032   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.869   8.260   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.271   9.679   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.257   9.870   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.187   8.642   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.071   4.522   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.335   3.641   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.365   2.101   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.562   4.571   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.067   3.116   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   32                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    3                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   22   32                                             
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   13                                                       
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   12   23   29                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   22   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30    8   12   33                                             
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₄O₇

Average Mass

448.4710 Da

Monoisotopic Mass

448.15220 Da

IUPAC Name

(2S,3R,5S,6R)-6-(2H-1,3-benzodioxol-5-yl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-triene-2,3-diol

Traditional Name

(2S,3R,5S,6R)-6-(2H-1,3-benzodioxol-5-yl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-triene-2,3-diol

CAS Registry Number

Not Available

SMILES

COC1=CC(OC)=C2C(O[C@]3([C@@H](C[C@@H](O)[C@@]23O)C2=CC=CC=C2)C2=CC=C3OCOC3=C2)=C1

InChI Identifier

InChI=1S/C26H24O7/c1-29-17-11-21(30-2)24-22(12-17)33-26(16-8-9-19-20(10-16)32-14-31-19)18(13-23(27)25(24,26)28)15-6-4-3-5-7-15/h3-12,18,23,27-28H,13-14H2,1-2H3/t18-,23+,25+,26-/m0/s1

InChI Key

ZPHNJERYFDKEMS-LHVBDCGNSA-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 elliptica	LOTUS Database	35616633
Aglaia perviridis	LOTUS Database	35616633
Aglaia spectabilis	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
Coumaran
Benzodioxole
Anisole
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Tertiary alcohol
1,2-diol
Secondary alcohol
Acetal
Ether
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxygen 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	3.27	ALOGPS
logP	3.15	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.65	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	86.61 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	117.86 m³·mol⁻¹	ChemAxon
Polarizability	46.24 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

8798704

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10623340

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,5s,6r)-6-(2h-1,3-benzodioxol-5-yl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol (NP0169194)

MOL for NP0169194 ((2s,3r,5s,6r)-6-(2h-1,3-benzodioxol-5-yl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol)

3D MOL for NP0169194 ((2s,3r,5s,6r)-6-(2h-1,3-benzodioxol-5-yl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol)

3D SDF for NP0169194 ((2s,3r,5s,6r)-6-(2h-1,3-benzodioxol-5-yl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol)

3D-SDF for NP0169194 ((2s,3r,5s,6r)-6-(2h-1,3-benzodioxol-5-yl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol)

PDB for NP0169194 ((2s,3r,5s,6r)-6-(2h-1,3-benzodioxol-5-yl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol)

3D PDB for NP0169194 ((2s,3r,5s,6r)-6-(2h-1,3-benzodioxol-5-yl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol)

SMILES for NP0169194 ((2s,3r,5s,6r)-6-(2h-1,3-benzodioxol-5-yl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol)

INCHI for NP0169194 ((2s,3r,5s,6r)-6-(2h-1,3-benzodioxol-5-yl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol)

Structure for NP0169194 ((2s,3r,5s,6r)-6-(2h-1,3-benzodioxol-5-yl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol)

3D Structure for NP0169194 ((2s,3r,5s,6r)-6-(2h-1,3-benzodioxol-5-yl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol)