NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-4,5-dihydroxy-2-{[(1s,2r,4s,6s,10s)-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl]oxy}-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate (NP0208831)

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Record Information

Version

2.0

Created at

2022-09-05 05:59:55 UTC

Updated at

2022-09-05 05:59:55 UTC

NP-MRD ID

NP0208831

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-4,5-dihydroxy-2-{[(1s,2r,4s,6s,10s)-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl]oxy}-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate

Description

(2s,3r,4s,5s,6r)-4,5-dihydroxy-2-{[(1s,2r,4s,6s,10s)-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl]oxy}-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate is found in Ajuga decumbens.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052207592D          

 35 39  0  0  1  0            999 V2000
    2.3547    1.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    0.7042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1467    0.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415   -0.0595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0118   -0.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -0.1581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1989   -0.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182   -0.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776    0.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186    0.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    1.2138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1070    2.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111    2.5858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2810    2.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768    2.9257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6689    2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2647    3.2656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805    3.7270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2764    4.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115    3.9577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3078    4.7590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074    3.3871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4995    3.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6957    4.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0999    4.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878    4.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840    5.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761    5.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724    6.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4645    6.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603    6.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8524    6.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641    5.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720    5.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    0.6432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  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
 11 12  1  1  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  1  0  0  0
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 20 21  1  6  0  0  0
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 11 35  1  0  0  0  0
  6 35  1  0  0  0  0
 35  2  1  6  0  0  0
M  END

     RDKit          3D

 63 67  0  0  0  0  0  0  0  0999 V2000
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   -1.8572    0.2110    0.8390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3170   -0.7428   -0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363   -0.2673   -1.3170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2001   -1.1189   -2.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255   -0.4890   -3.2583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5813   -1.1005   -3.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3850   -2.4382   -4.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944   -0.3943   -4.1175 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.1230    0.3509   -3.3365 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.3356   -1.5870    1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1728    1.9404    3.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3603   -1.1633    4.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -0.4347    3.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527    1.0946    0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7195    0.5723   -3.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
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 35  6  1  0
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 35 63  1  1
M  END


  Mrv1652309052207592D          

 35 39  0  0  1  0            999 V2000
    2.3547    1.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    0.7042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 11 35  1  0  0  0  0
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 35  2  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0208831

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]12O[C@H]1C[C@]1(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)\C=C\C3=CC=C(O)C=C3)[C@H]21

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O11/c1-23-15(35-23)10-24(30)8-9-31-22(20(23)24)34-21-19(18(29)17(28)14(11-25)32-21)33-16(27)7-4-12-2-5-13(26)6-3-12/h2-9,14-15,17-22,25-26,28-30H,10-11H2,1H3/b7-4+/t14-,15+,17-,18+,19-,20-,21+,22+,23+,24-/m1/s1

> <INCHI_KEY>
DUSNEDXMOOGSOE-CNXLUVMMSA-N

> <FORMULA>
C24H28O11

> <MOLECULAR_WEIGHT>
492.477

> <EXACT_MASS>
492.163161722

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
48.16785548850945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(1S,2R,4S,6S,10S)-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-10-yl]oxy}-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
-0.0748284073333328

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.657135578380569

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.398328290022011

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810854075406814

> <JCHEM_POLAR_SURFACE_AREA>
167.67

> <JCHEM_REFRACTIVITY>
117.24240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(1S,2R,4S,6S,10S)-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-10-yl]oxy}-6-(hydroxymethyl)oxan-3-yl (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       4.395   2.854   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.348   1.314   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.874   1.107   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.931  -0.111   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.755  -1.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.446  -0.295   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.238  -1.821   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.967  -0.726   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.145   0.339   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.221   1.835   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.700   2.266   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.066   3.762   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.954   4.827   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.524   4.396   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.637   5.461   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.115   5.031   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.227   6.096   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.270   6.957   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.383   8.022   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.208   7.388   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.575   8.883   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.320   6.323   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.799   6.753   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.165   8.249   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.053   9.314   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.644   8.680   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.010  10.175   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.489  10.606   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.855  12.102   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.334  12.533   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.446  11.467   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.924  11.898   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.080   9.972   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.601   9.541   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.812   1.201   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   35                                             
CONECT    3    2    4                                                       
CONECT    4    3    2    5                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8   35                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   35                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   13   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   28                                                       
CONECT   35   11    6    2                                                  
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₈O₁₁

Average Mass

492.4770 Da

Monoisotopic Mass

492.16316 Da

IUPAC Name

(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(1S,2R,4S,6S,10S)-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-10-yl]oxy}-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(1S,2R,4S,6S,10S)-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-10-yl]oxy}-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

C[C@]12O[C@H]1C[C@]1(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)\C=C\C3=CC=C(O)C=C3)[C@H]21

InChI Identifier

InChI=1S/C24H28O11/c1-23-15(35-23)10-24(30)8-9-31-22(20(23)24)34-21-19(18(29)17(28)14(11-25)32-21)33-16(27)7-4-12-2-5-13(26)6-3-12/h2-9,14-15,17-22,25-26,28-30H,10-11H2,1H3/b7-4+/t14-,15+,17-,18+,19-,20-,21+,22+,23+,24-/m1/s1

InChI Key

DUSNEDXMOOGSOE-CNXLUVMMSA-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
Ajuga decumbens	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	-0.075	ChemAxon
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	167.67 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	117.24 m³·mol⁻¹	ChemAxon
Polarizability	48.17 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s,6r)-4,5-dihydroxy-2-{[(1s,2r,4s,6s,10s)-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl]oxy}-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate (NP0208831)

MOL for NP0208831 ((2s,3r,4s,5s,6r)-4,5-dihydroxy-2-{[(1s,2r,4s,6s,10s)-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl]oxy}-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D MOL for NP0208831 ((2s,3r,4s,5s,6r)-4,5-dihydroxy-2-{[(1s,2r,4s,6s,10s)-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl]oxy}-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D SDF for NP0208831 ((2s,3r,4s,5s,6r)-4,5-dihydroxy-2-{[(1s,2r,4s,6s,10s)-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl]oxy}-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D-SDF for NP0208831 ((2s,3r,4s,5s,6r)-4,5-dihydroxy-2-{[(1s,2r,4s,6s,10s)-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl]oxy}-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

PDB for NP0208831 ((2s,3r,4s,5s,6r)-4,5-dihydroxy-2-{[(1s,2r,4s,6s,10s)-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl]oxy}-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D PDB for NP0208831 ((2s,3r,4s,5s,6r)-4,5-dihydroxy-2-{[(1s,2r,4s,6s,10s)-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl]oxy}-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

SMILES for NP0208831 ((2s,3r,4s,5s,6r)-4,5-dihydroxy-2-{[(1s,2r,4s,6s,10s)-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl]oxy}-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

INCHI for NP0208831 ((2s,3r,4s,5s,6r)-4,5-dihydroxy-2-{[(1s,2r,4s,6s,10s)-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl]oxy}-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

Structure for NP0208831 ((2s,3r,4s,5s,6r)-4,5-dihydroxy-2-{[(1s,2r,4s,6s,10s)-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl]oxy}-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D Structure for NP0208831 ((2s,3r,4s,5s,6r)-4,5-dihydroxy-2-{[(1s,2r,4s,6s,10s)-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl]oxy}-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)