NP-MRD: Showing NP-Card for (4ar,12br)-9-[(2r,4r,5s,6r)-5-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]-4a,7,8-trihydroxy-3-methyl-5,12b-dihydro-4h-tetraphene-1,6-dione (NP0172285)

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Record Information

Version

2.0

Created at

2022-09-03 09:09:50 UTC

Updated at

2022-09-03 09:09:50 UTC

NP-MRD ID

NP0172285

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4ar,12br)-9-[(2r,4r,5s,6r)-5-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]-4a,7,8-trihydroxy-3-methyl-5,12b-dihydro-4h-tetraphene-1,6-dione

Description

(4AR,12bR)-9-[(2R,4R,5S,6R)-5-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]-4a,7,8-trihydroxy-3-methyl-1,4,4a,5,6,12b-hexahydrotetraphene-1,6-dione belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. (4ar,12br)-9-[(2r,4r,5s,6r)-5-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]-4a,7,8-trihydroxy-3-methyl-5,12b-dihydro-4h-tetraphene-1,6-dione is found in Streptomyces globisporus. Based on a literature review very few articles have been published on (4aR,12bR)-9-[(2R,4R,5S,6R)-5-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]-4a,7,8-trihydroxy-3-methyl-1,4,4a,5,6,12b-hexahydrotetraphene-1,6-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032211092D          

 42 47  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309032211092D          

 42 47  0  0  1  0            999 V2000
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    9.2602   -4.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5303   -4.8591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3404   -5.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6105   -5.7946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4206   -5.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0704   -6.4182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3404   -7.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2602   -6.2623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7201   -6.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9902   -5.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -4.5473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1801   -5.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999   -4.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -4.8591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -4.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -5.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -4.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -5.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -5.7946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -4.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -4.0796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1589   -4.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  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  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 19 27  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 13 30  1  0  0  0  0
 12 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  9 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
  7 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
  6 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
  2 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0172285

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1O)C1=C(O)C2=C(O)C3=C(C=C2C=C1)[C@H]1C(=O)C=C(C)C[C@@]1(O)CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H36O11/c1-12-6-18(32)26-17-7-15-4-5-16(28(37)24(15)29(38)25(17)21(35)11-31(26,39)10-12)22-8-20(34)30(14(3)40-22)42-23-9-19(33)27(36)13(2)41-23/h4-7,13-14,19-20,22-23,26-27,30,33-34,36-39H,8-11H2,1-3H3/t13-,14-,19-,20-,22-,23+,26+,27-,30-,31-/m1/s1

> <INCHI_KEY>
ILNTXWFXFMUPGN-ZBWVBUCBSA-N

> <FORMULA>
C31H36O11

> <MOLECULAR_WEIGHT>
584.618

> <EXACT_MASS>
584.225761979

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
61.589924880161405

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aR,12bR)-9-[(2R,4R,5S,6R)-5-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]-4a,7,8-trihydroxy-3-methyl-1,4,4a,5,6,12b-hexahydrotetraphene-1,6-dione

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
1.7840584413333345

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.694297208551152

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.539315008453372

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2294476047018037

> <JCHEM_POLAR_SURFACE_AREA>
183.21

> <JCHEM_REFRACTIVITY>
148.48880000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aR,12bR)-9-[(2R,4R,5S,6R)-5-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]-4a,7,8-trihydroxy-3-methyl-5,12b-dihydro-4H-tetraphene-1,6-dione

> <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      -0.357  -5.578   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.155  -5.869   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.163  -4.705   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.676  -4.996   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.684  -3.832   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.180  -6.451   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.692  -6.742   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.700  -5.578   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.212  -5.869   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.220  -4.705   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.733  -4.996   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.237  -6.451   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.749  -6.742   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.757  -5.578   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.269  -5.869   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.278  -4.705   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      15.774  -7.324   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      17.286  -7.615   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      17.790  -9.070   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.302  -9.361   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.806 -10.817   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      21.318 -11.108   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      18.798 -11.981   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      19.302 -13.436   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      17.286 -11.690   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.278 -12.854   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      16.782 -10.234   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.765  -8.488   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.269  -9.943   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.253  -8.197   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.229  -7.615   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.733  -9.070   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.716  -7.324   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.708  -8.488   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.212  -9.943   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.196  -8.197   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.188  -9.361   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.692 -10.817   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.676  -9.070   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.171  -7.615   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.163  -8.779   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.659  -7.324   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   40                                                  
CONECT    7    6    8   36                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   33                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   31                                                  
CONECT   13   12   14   30                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   28                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   19                                                       
CONECT   28   17   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   13                                                       
CONECT   31   12   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31    9   34                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34    7   37                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39    6   41   42                                             
CONECT   41   40                                                            
CONECT   42   40    2                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₆O₁₁

Average Mass

584.6180 Da

Monoisotopic Mass

584.22576 Da

IUPAC Name

(4aR,12bR)-9-[(2R,4R,5S,6R)-5-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]-4a,7,8-trihydroxy-3-methyl-1,4,4a,5,6,12b-hexahydrotetraphene-1,6-dione

Traditional Name

(4aR,12bR)-9-[(2R,4R,5S,6R)-5-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]-4a,7,8-trihydroxy-3-methyl-5,12b-dihydro-4H-tetraphene-1,6-dione

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1O)C1=C(O)C2=C(O)C3=C(C=C2C=C1)[C@H]1C(=O)C=C(C)C[C@@]1(O)CC3=O

InChI Identifier

InChI=1S/C31H36O11/c1-12-6-18(32)26-17-7-15-4-5-16(28(37)24(15)29(38)25(17)21(35)11-31(26,39)10-12)22-8-20(34)30(14(3)40-22)42-23-9-19(33)27(36)13(2)41-23/h4-7,13-14,19-20,22-23,26-27,30,33-34,36-39H,8-11H2,1-3H3/t13-,14-,19-,20-,22-,23+,26+,27-,30-,31-/m1/s1

InChI Key

ILNTXWFXFMUPGN-ZBWVBUCBSA-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
Streptomyces globisporus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Phenanthrene
Glycosyl compound
1-naphthol
O-glycosyl compound
Naphthalene
Tetralin
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Cyclohexenone
Monosaccharide
Oxane
Vinylogous acid
Tertiary alcohol
Ketone
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Polyol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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	1.56	ALOGPS
logP	1.78	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.54	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	148.49 m³·mol⁻¹	ChemAxon
Polarizability	61.59 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

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

162959578

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4ar,12br)-9-[(2r,4r,5s,6r)-5-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]-4a,7,8-trihydroxy-3-methyl-5,12b-dihydro-4h-tetraphene-1,6-dione (NP0172285)

MOL for NP0172285 ((4ar,12br)-9-[(2r,4r,5s,6r)-5-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]-4a,7,8-trihydroxy-3-methyl-5,12b-dihydro-4h-tetraphene-1,6-dione)

3D MOL for NP0172285 ((4ar,12br)-9-[(2r,4r,5s,6r)-5-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]-4a,7,8-trihydroxy-3-methyl-5,12b-dihydro-4h-tetraphene-1,6-dione)

3D SDF for NP0172285 ((4ar,12br)-9-[(2r,4r,5s,6r)-5-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]-4a,7,8-trihydroxy-3-methyl-5,12b-dihydro-4h-tetraphene-1,6-dione)

3D-SDF for NP0172285 ((4ar,12br)-9-[(2r,4r,5s,6r)-5-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]-4a,7,8-trihydroxy-3-methyl-5,12b-dihydro-4h-tetraphene-1,6-dione)

PDB for NP0172285 ((4ar,12br)-9-[(2r,4r,5s,6r)-5-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]-4a,7,8-trihydroxy-3-methyl-5,12b-dihydro-4h-tetraphene-1,6-dione)

3D PDB for NP0172285 ((4ar,12br)-9-[(2r,4r,5s,6r)-5-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]-4a,7,8-trihydroxy-3-methyl-5,12b-dihydro-4h-tetraphene-1,6-dione)

SMILES for NP0172285 ((4ar,12br)-9-[(2r,4r,5s,6r)-5-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]-4a,7,8-trihydroxy-3-methyl-5,12b-dihydro-4h-tetraphene-1,6-dione)

INCHI for NP0172285 ((4ar,12br)-9-[(2r,4r,5s,6r)-5-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]-4a,7,8-trihydroxy-3-methyl-5,12b-dihydro-4h-tetraphene-1,6-dione)

Structure for NP0172285 ((4ar,12br)-9-[(2r,4r,5s,6r)-5-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]-4a,7,8-trihydroxy-3-methyl-5,12b-dihydro-4h-tetraphene-1,6-dione)

3D Structure for NP0172285 ((4ar,12br)-9-[(2r,4r,5s,6r)-5-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]-4a,7,8-trihydroxy-3-methyl-5,12b-dihydro-4h-tetraphene-1,6-dione)