NP-MRD: Showing NP-Card for 13beta,29-Dihydroxymilbemycin D (NP0061627)

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Record Information

Version

1.0

Created at

2022-04-28 06:23:01 UTC

Updated at

2022-04-28 06:23:01 UTC

NP-MRD ID

NP0061627

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13beta,29-Dihydroxymilbemycin D

Description

(1'R,2R,4'S,5R,6S,8'R,10'E,12'R,13'S,14'E,20'S,21'R,24'S)-12',21',24'-trihydroxy-11'-(hydroxymethyl)-5,13',22'-trimethyl-6-(propan-2-yl)-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]Pentacosane]-10',14',16',22'-tetraen-2'-one belongs to the class of organic compounds known as milbemycins. These are a group of macrolides with a structure containing a 16-membered lactone ring fused to a 1,7-dioxaspiroundecane ring system and to either a benzofuran (or hydrogenated derivative thereof). In some cases (e.G. Milbemycin E), the tetrahydrofuranyl ring is missing. Milbemycins can be o-glycosylated at C13 to form Avermectins. Milbemycins are produced by Streptomyces species. 13beta,29-Dihydroxymilbemycin D is found in Streptomyces cavourensis and Streptomyces cavourensis SANK 67386. It was first documented in 2022 (PMID: 35483916). Based on a literature review a significant number of articles have been published on (1'R,2R,4'S,5R,6S,8'R,10'E,12'R,13'S,14'E,20'S,21'R,24'S)-12',21',24'-trihydroxy-11'-(hydroxymethyl)-5,13',22'-trimethyl-6-(propan-2-yl)-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]Pentacosane]-10',14',16',22'-tetraen-2'-one (PMID: 35483915) (PMID: 35483914) (PMID: 35483913) (PMID: 35483912).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208232D          

 42 46  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304282208232D          

 42 46  0  0  1  0            999 V2000
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    4.7184    0.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315    1.7461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5958    2.0567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2469    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1338    0.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    1.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624    1.3542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5492    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2004    0.0304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0873   -0.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2098   -1.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8610   -2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7478   -3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9647    0.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0778    1.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4267    1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1910    1.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9553    2.2861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6064    1.7795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4933    0.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7290    0.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3707    2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0684    3.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8327    3.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4172    3.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6710    2.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705    3.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2429    2.9901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2158    2.1656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5849    1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423    3.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9188    2.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0301   -2.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324   -3.0425    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 12 22  1  0  0  0  0
 21 23  1  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
 21 27  1  0  0  0  0
 25 28  1  6  0  0  0
 24 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  8 32  1  1  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  7 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
  6 37  1  0  0  0  0
 34 38  1  6  0  0  0
 33 39  1  0  0  0  0
  7 40  1  1  0  0  0
  2 41  1  1  0  0  0
  1 42  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0061627

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H]1O[C@]2(CC[C@H]1C)C[C@@H]1C[C@@H](C\C=C(CO)\[C@H](O)[C@@H](C)\C=C\C=C3/CO[C@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C33H48O9/c1-18(2)29-20(4)11-12-32(42-29)15-25-14-24(41-32)10-9-22(16-34)27(35)19(3)7-6-8-23-17-39-30-28(36)21(5)13-26(31(37)40-25)33(23,30)38/h6-9,13,18-20,24-30,34-36,38H,10-12,14-17H2,1-5H3/b7-6+,22-9+,23-8+/t19-,20+,24+,25-,26-,27+,28+,29-,30-,32+,33+/m0/s1

> <INCHI_KEY>
HMIDLINCQLCBPY-UZMOIBOESA-N

> <FORMULA>
C33H48O9

> <MOLECULAR_WEIGHT>
588.738

> <EXACT_MASS>
588.329833126

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
65.10430322467303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,4'S,5R,6S,8'R,10'E,12'R,13'S,14'E,16'E,20'S,21'R,24'S)-12',21',24'-trihydroxy-11'-(hydroxymethyl)-5,13',22'-trimethyl-6-(propan-2-yl)-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
2.4607280586666644

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.56144943448506

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.543571746995639

> <JCHEM_PKA_STRONGEST_BASIC>
-2.76053491284447

> <JCHEM_POLAR_SURFACE_AREA>
134.91000000000003

> <JCHEM_REFRACTIVITY>
159.2811000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,4'S,5R,6S,8'R,10'E,12'R,13'S,14'E,16'E,20'S,21'R,24'S)-12',21',24'-trihydroxy-11'-(hydroxymethyl)-6-isopropyl-5,13',22'-trimethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      12.032  -4.154   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.816  -3.208   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.027  -1.683   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.812  -0.737   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.023   0.788   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.808   1.734   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.019   3.259   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.445   3.839   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.661   2.894   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.450   1.368   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      13.088   3.473   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.303   2.528   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.092   1.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.307   0.057   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.096  -1.469   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.670  -2.049   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.458  -3.574   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.674  -4.520   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      14.463  -6.045   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      16.734   0.637   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      16.945   2.162   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.730   3.108   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      17.156   3.687   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      18.583   4.267   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.799   3.322   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.587   1.796   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.161   1.216   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.225   3.902   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.794   5.793   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.221   6.373   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.579   6.738   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.586   5.494   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.278   6.307   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.920   5.582   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.869   4.042   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.692   3.050   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.272   1.623   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.612   6.395   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.329   7.846   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.182   4.791   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.390  -3.788   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      11.820  -5.679   0.000  0.00  0.00           O+0
CONECT    1    2   17   42                                                  
CONECT    2    1    3   41                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   37                                                  
CONECT    7    6    8   35   40                                             
CONECT    8    7    9   32                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    1   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   14   21                                                       
CONECT   21   20   22   23   27                                             
CONECT   22   21   12                                                       
CONECT   23   21   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   21                                                       
CONECT   28   25                                                            
CONECT   29   24   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    8   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35   38                                                  
CONECT   35   34    7   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36    6                                                       
CONECT   38   34                                                            
CONECT   39   33                                                            
CONECT   40    7                                                            
CONECT   41    2                                                            
CONECT   42    1                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₈O₉

Average Mass

588.7380 Da

Monoisotopic Mass

588.32983 Da

IUPAC Name

(1'R,2R,4'S,5R,6S,8'R,10'E,12'R,13'S,14'E,16'E,20'S,21'R,24'S)-12',21',24'-trihydroxy-11'-(hydroxymethyl)-5,13',22'-trimethyl-6-(propan-2-yl)-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

Traditional Name

(1'R,2R,4'S,5R,6S,8'R,10'E,12'R,13'S,14'E,16'E,20'S,21'R,24'S)-12',21',24'-trihydroxy-11'-(hydroxymethyl)-6-isopropyl-5,13',22'-trimethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1O[C@]2(CC[C@H]1C)C[C@@H]1C[C@@H](C\C=C(CO)\[C@H](O)[C@@H](C)\C=C\C=C3/CO[C@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2

InChI Identifier

InChI=1S/C33H48O9/c1-18(2)29-20(4)11-12-32(42-29)15-25-14-24(41-32)10-9-22(16-34)27(35)19(3)7-6-8-23-17-39-30-28(36)21(5)13-26(31(37)40-25)33(23,30)38/h6-9,13,18-20,24-30,34-36,38H,10-12,14-17H2,1-5H3/b7-6+,22-9+,23-8+/t19-,20+,24+,25-,26-,27+,28+,29-,30-,32+,33+/m0/s1

InChI Key

HMIDLINCQLCBPY-UZMOIBOESA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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 cavourensis	LOTUS Database	35616633
Streptomyces cavourensis SANK 67386	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as milbemycins. These are a group of macrolides with a structure containing a 16-membered lactone ring fused to a 1,7-dioxaspiroundecane ring system and to either a benzofuran (or hydrogenated derivative thereof). In some cases (e.G. Milbemycin E), the tetrahydrofuranyl ring is missing. Milbemycins can be o-glycosylated at C13 to form Avermectins. Milbemycins are produced by Streptomyces species.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Milbemycins

Direct Parent

Milbemycins

Alternative Parents

Substituents

Milbemycin
Ketal
Oxane
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.31	ALOGPS
logP	2.46	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.54	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.91 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	159.28 m³·mol⁻¹	ChemAxon
Polarizability	65.1 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

163023421

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Uchida Y, Kan H, Sakurai K, Horimoto Y, Hayashi E, Iida A, Okamura N, Oishi K, Matsukawa N: APOE varepsilon4 dose associates with increased brain iron and beta-amyloid via blood-brain barrier dysfunction. J Neurol Neurosurg Psychiatry. 2022 Apr 28. pii: jnnp-2021-328519. doi: 10.1136/jnnp-2021-328519. [PubMed:35483916 ]
Cacciaguerra L, Pagani E, Radaelli M, Mesaros S, Martinelli V, Ivanovic J, Drulovic J, Filippi M, Rocca MA: MR T2-relaxation time as an indirect measure of brain water content and disease activity in NMOSD. J Neurol Neurosurg Psychiatry. 2022 Apr 28. pii: jnnp-2022-328956. doi: 10.1136/jnnp-2022-328956. [PubMed:35483915 ]
Broomfield NM, West R, Barber M, Quinn TJ, Gillespie D, Walters M, House A: TEARS: a longitudinal investigation of the prevalence, psychological associations and trajectory of poststroke emotionalism. J Neurol Neurosurg Psychiatry. 2022 Apr 28. pii: jnnp-2022-329042. doi: 10.1136/jnnp-2022-329042. [PubMed:35483914 ]
Khankari J, Yu Y, Ouyang J, Hussein R, Do HM, Heit JJ, Zaharchuk G: Automated detection of arterial landmarks and vascular occlusions in patients with acute stroke receiving digital subtraction angiography using deep learning. J Neurointerv Surg. 2022 Apr 28. pii: neurintsurg-2021-018638. doi: 10.1136/neurintsurg-2021-018638. [PubMed:35483913 ]
Adeeb N, Dibas M, Diestro JDB, Phan K, Cuellar-Saenz HH, Sweid A, Lay SV, Guenego A, Aslan A, Renieri L, Sundararajan SH, Saliou G, Mohlenbruch M, Regenhardt RW, Vranic JE, Lylyk I, Foreman PM, Vachhani JA, Zupancic V, Hafeez MU, Rutledge C, Waqas M, Tutino VM, Rabinov JD, Ren Y, Schirmer CM, Piano M, Kuhn AL, Michelozzi C, Elens S, Starke RM, Hassan A, Salehani A, Brehm A, MohammedAli M, Jones J, Psychogios M, Spears J, Lubicz B, Panni P, Puri AS, Pero G, Griessenauer CJ, Asadi H, Siddiqui A, Ducruet A, Albuquerque FC, Du R, Kan P, Kalousek V, Lylyk P, Stapleton CJ, Boddu S, Knopman J, Aziz-Sultan MA, Limbucci N, Jabbour P, Cognard C, Patel AB, Dmytriw AA: Comparing treatment outcomes of various intracranial bifurcation aneurysms locations using the Woven EndoBridge (WEB) device. J Neurointerv Surg. 2022 Apr 28. pii: neurintsurg-2022-018694. doi: 10.1136/neurintsurg-2022-018694. [PubMed:35483912 ]

Showing NP-Card for 13beta,29-Dihydroxymilbemycin D (NP0061627)

MOL for NP0061627 (13beta,29-Dihydroxymilbemycin D)

3D MOL for NP0061627 (13beta,29-Dihydroxymilbemycin D)

3D SDF for NP0061627 (13beta,29-Dihydroxymilbemycin D)

3D-SDF for NP0061627 (13beta,29-Dihydroxymilbemycin D)

PDB for NP0061627 (13beta,29-Dihydroxymilbemycin D)

3D PDB for NP0061627 (13beta,29-Dihydroxymilbemycin D)

SMILES for NP0061627 (13beta,29-Dihydroxymilbemycin D)

INCHI for NP0061627 (13beta,29-Dihydroxymilbemycin D)

Structure for NP0061627 (13beta,29-Dihydroxymilbemycin D)

3D Structure for NP0061627 (13beta,29-Dihydroxymilbemycin D)