NP-MRD: Showing NP-Card for (2r,4r,7s)-1-[(2r,2's,5s,5'r,6r)-5'-bromo-5-hydroxy-2',5,6',6'-tetramethyl-[2,2'-bioxan]-6-yl]-2,4,7-trihydroxy-4-(hydroxymethyl)-7-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one (NP0184008)

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Record Information

Version

2.0

Created at

2022-09-03 23:01:49 UTC

Updated at

2022-09-03 23:01:49 UTC

NP-MRD ID

NP0184008

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,4r,7s)-1-[(2r,2's,5s,5'r,6r)-5'-bromo-5-hydroxy-2',5,6',6'-tetramethyl-[2,2'-bioxan]-6-yl]-2,4,7-trihydroxy-4-(hydroxymethyl)-7-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one

Description

13-Hydroxyprethyrsenol A belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (2r,4r,7s)-1-[(2r,2's,5s,5'r,6r)-5'-bromo-5-hydroxy-2',5,6',6'-tetramethyl-[2,2'-bioxan]-6-yl]-2,4,7-trihydroxy-4-(hydroxymethyl)-7-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one is found in Laurencia viridis. Based on a literature review very few articles have been published on 13-Hydroxyprethyrsenol A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042201012D          

 41 43  0  0  1  0            999 V2000
   -5.7425   -5.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2274   -5.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7922   -3.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5728   -2.5451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
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  8 10  1  6  0  0  0
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 23 38  1  0  0  0  0
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  8 41  1  0  0  0  0
  5 41  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309042201012D          

 41 43  0  0  1  0            999 V2000
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   -6.7123   -4.4278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5373   -4.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7922   -3.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1248   -3.1582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6768   -2.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5728   -2.5451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7658   -2.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8277   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2757   -1.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5306   -0.3628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7460   -0.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3152   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9283   -0.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7856    0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5925    0.5934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2335    1.0349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4266    0.8634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4885    1.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9364    2.4326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1914    3.2173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6393    3.8304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8943    4.6150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0773    4.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6227    4.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3224    4.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2936    5.4893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9932    5.9265    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5651    5.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0730    6.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0131    6.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8655    5.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8324    3.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5774    2.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1295    2.2611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5360    1.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2727    1.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4574   -3.6431    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
  2  4  1  0  0  0  0
  5  2  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  6  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 26 35  1  6  0  0  0
 25 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 23 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  6  0  0  0
  8 41  1  0  0  0  0
  5 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0184008

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)[C@H]1CC[C@@](C)(O1)[C@@H](O)CC[C@@](O)(CO)C(=O)[C@H](O)C[C@H]1O[C@H](CC[C@]1(C)O)[C@]1(C)CC[C@@H](Br)C(C)(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C30H53BrO10/c1-25(2,36)21-11-14-28(6,40-21)20(34)9-15-30(38,17-32)24(35)18(33)16-23-27(5,37)12-10-22(39-23)29(7)13-8-19(31)26(3,4)41-29/h18-23,32-34,36-38H,8-17H2,1-7H3/t18-,19-,20+,21-,22-,23-,27+,28-,29+,30-/m1/s1

> <INCHI_KEY>
GBLZVGGKEKPKSR-LXYKAEGHSA-N

> <FORMULA>
C30H53BrO10

> <MOLECULAR_WEIGHT>
653.648

> <EXACT_MASS>
652.282211

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
66.62512763748727

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,7S)-1-[(2R,2'S,5S,5'R,6R)-5'-bromo-5-hydroxy-2',5,6',6'-tetramethyl-[2,2'-bioxane]-6-yl]-2,4,7-trihydroxy-4-(hydroxymethyl)-7-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one

> <JCHEM_LOGP>
1.4891492566666649

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.953863609577926

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.91568587764022

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0939741239063876

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
156.06959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,7S)-1-[(2R,2'S,5S,5'R,6R)-5'-bromo-5-hydroxy-2',5,6',6'-tetramethyl-[2,2'-bioxane]-6-yl]-2,4,7-trihydroxy-4-(hydroxymethyl)-7-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one

> <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     -10.719 -10.757   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.624  -9.511   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.379  -8.606   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -12.870 -10.416   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -12.530  -8.265   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.070  -8.265   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.546  -6.801   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.300  -5.895   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -14.330  -4.751   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.269  -4.751   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -10.763  -5.071   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -12.745  -3.286   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.715  -2.142   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.190  -0.677   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -10.726  -0.201   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -13.655  -1.153   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -14.800  -0.123   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -12.666   0.787   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -14.173   1.108   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -11.636   1.932   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -10.130   1.612   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -12.112   3.396   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -11.081   4.541   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -11.557   6.006   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -10.527   7.150   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -11.003   8.615   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.478   8.829   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -12.362   7.892   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.668   8.708   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -13.615  10.247   0.000  0.00  0.00           C+0
HETATM   31 Br   UNK     0     -14.921  11.063   0.000  0.00  0.00          Br+0
HETATM   32  C   UNK     0     -12.255  10.970   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -13.203  12.183   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -11.224  12.114   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -10.949  10.154   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -9.020   6.830   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.545   5.365   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.575   4.221   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.467   3.151   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -9.842   2.704   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -12.054  -6.801   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   41                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   41                                             
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   18                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18   14   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   38                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   36                                                  
CONECT   26   25   27   28   35                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   26                                                       
CONECT   36   25   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   23   39   40                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41    8    5                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₃BrO₁₀

Average Mass

653.6480 Da

Monoisotopic Mass

652.28221 Da

IUPAC Name

(2R,4R,7S)-1-[(2R,2'S,5S,5'R,6R)-5'-bromo-5-hydroxy-2',5,6',6'-tetramethyl-[2,2'-bioxane]-6-yl]-2,4,7-trihydroxy-4-(hydroxymethyl)-7-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one

Traditional Name

(2R,4R,7S)-1-[(2R,2'S,5S,5'R,6R)-5'-bromo-5-hydroxy-2',5,6',6'-tetramethyl-[2,2'-bioxane]-6-yl]-2,4,7-trihydroxy-4-(hydroxymethyl)-7-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one

CAS Registry Number

Not Available

SMILES

CC(C)(O)[C@H]1CC[C@@](C)(O1)[C@@H](O)CC[C@@](O)(CO)C(=O)[C@H](O)C[C@H]1O[C@H](CC[C@]1(C)O)[C@]1(C)CC[C@@H](Br)C(C)(C)O1

InChI Identifier

InChI=1S/C30H53BrO10/c1-25(2,36)21-11-14-28(6,40-21)20(34)9-15-30(38,17-32)24(35)18(33)16-23-27(5,37)12-10-22(39-23)29(7)13-8-19(31)26(3,4)41-29/h18-23,32-34,36-38H,8-17H2,1-7H3/t18-,19-,20+,21-,22-,23-,27+,28-,29+,30-/m1/s1

InChI Key

GBLZVGGKEKPKSR-LXYKAEGHSA-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
Laurencia viridis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
C-glycosyl compound
Glycosyl compound
Acyloin
Beta-hydroxy ketone
Monosaccharide
Oxane
Alpha-hydroxy ketone
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Ketone
Polyol
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Alkyl bromide
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Alkyl halide
Organohalogen compound
Organobromide
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	1.49	ChemAxon
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	156.07 m³·mol⁻¹	ChemAxon
Polarizability	66.63 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	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

26617267

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53361572

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,4r,7s)-1-[(2r,2's,5s,5'r,6r)-5'-bromo-5-hydroxy-2',5,6',6'-tetramethyl-[2,2'-bioxan]-6-yl]-2,4,7-trihydroxy-4-(hydroxymethyl)-7-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one (NP0184008)

MOL for NP0184008 ((2r,4r,7s)-1-[(2r,2's,5s,5'r,6r)-5'-bromo-5-hydroxy-2',5,6',6'-tetramethyl-[2,2'-bioxan]-6-yl]-2,4,7-trihydroxy-4-(hydroxymethyl)-7-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one)

3D MOL for NP0184008 ((2r,4r,7s)-1-[(2r,2's,5s,5'r,6r)-5'-bromo-5-hydroxy-2',5,6',6'-tetramethyl-[2,2'-bioxan]-6-yl]-2,4,7-trihydroxy-4-(hydroxymethyl)-7-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one)

3D SDF for NP0184008 ((2r,4r,7s)-1-[(2r,2's,5s,5'r,6r)-5'-bromo-5-hydroxy-2',5,6',6'-tetramethyl-[2,2'-bioxan]-6-yl]-2,4,7-trihydroxy-4-(hydroxymethyl)-7-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one)

3D-SDF for NP0184008 ((2r,4r,7s)-1-[(2r,2's,5s,5'r,6r)-5'-bromo-5-hydroxy-2',5,6',6'-tetramethyl-[2,2'-bioxan]-6-yl]-2,4,7-trihydroxy-4-(hydroxymethyl)-7-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one)

PDB for NP0184008 ((2r,4r,7s)-1-[(2r,2's,5s,5'r,6r)-5'-bromo-5-hydroxy-2',5,6',6'-tetramethyl-[2,2'-bioxan]-6-yl]-2,4,7-trihydroxy-4-(hydroxymethyl)-7-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one)

3D PDB for NP0184008 ((2r,4r,7s)-1-[(2r,2's,5s,5'r,6r)-5'-bromo-5-hydroxy-2',5,6',6'-tetramethyl-[2,2'-bioxan]-6-yl]-2,4,7-trihydroxy-4-(hydroxymethyl)-7-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one)

SMILES for NP0184008 ((2r,4r,7s)-1-[(2r,2's,5s,5'r,6r)-5'-bromo-5-hydroxy-2',5,6',6'-tetramethyl-[2,2'-bioxan]-6-yl]-2,4,7-trihydroxy-4-(hydroxymethyl)-7-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one)

INCHI for NP0184008 ((2r,4r,7s)-1-[(2r,2's,5s,5'r,6r)-5'-bromo-5-hydroxy-2',5,6',6'-tetramethyl-[2,2'-bioxan]-6-yl]-2,4,7-trihydroxy-4-(hydroxymethyl)-7-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one)

Structure for NP0184008 ((2r,4r,7s)-1-[(2r,2's,5s,5'r,6r)-5'-bromo-5-hydroxy-2',5,6',6'-tetramethyl-[2,2'-bioxan]-6-yl]-2,4,7-trihydroxy-4-(hydroxymethyl)-7-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one)

3D Structure for NP0184008 ((2r,4r,7s)-1-[(2r,2's,5s,5'r,6r)-5'-bromo-5-hydroxy-2',5,6',6'-tetramethyl-[2,2'-bioxan]-6-yl]-2,4,7-trihydroxy-4-(hydroxymethyl)-7-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one)