NP-MRD: Showing NP-Card for (2r)-2-[(2r,5s,6r)-6-[(2s,3s,4s,6r)-6-[(2s,5s,7r,9s,10s,12r)-2-[(2r,5r,6s)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5⁷.3⁵]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid (NP0169435)

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Record Information

Version

2.0

Created at

2022-09-03 05:23:17 UTC

Updated at

2022-09-03 05:23:17 UTC

NP-MRD ID

NP0169435

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-2-[(2r,5s,6r)-6-[(2s,3s,4s,6r)-6-[(2s,5s,7r,9s,10s,12r)-2-[(2r,5r,6s)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5⁷.3⁵]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid

Description

SY-1 belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. (2r)-2-[(2r,5s,6r)-6-[(2s,3s,4s,6r)-6-[(2s,5s,7r,9s,10s,12r)-2-[(2r,5r,6s)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5⁷.3⁵]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid was first documented in 2022 (PMID: 35524438). Based on a literature review a small amount of articles have been published on SY-1 (PMID: 35454240) (PMID: 35345581) (PMID: 35033843) (PMID: 35031860).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032207232D          

 52 56  0  0  1  0            999 V2000
    2.4489   -4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -2.9519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8779   -2.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -1.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.9519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5923   -3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -2.5394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3068   -1.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -2.9519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.7357   -1.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502   -1.3019    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
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  1  0  0  0
 15 16  1  6  0  0  0
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 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  6  0  0  0
 25  3  1  1  0  0  0
 25 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  6  0  0  0
 41 42  1  0  0  0  0
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 43 44  1  6  0  0  0
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 36 45  1  1  0  0  0
 34 46  1  0  0  0  0
 31 46  1  1  0  0  0
 31 47  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 25 51  1  0  0  0  0
 51 52  1  6  0  0  0
M  END

     RDKit          3D

122126  0  0  0  0  0  0  0  0999 V2000
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 20 77  1  0
M  END


  Mrv1652309032207232D          

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  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
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 25  3  1  1  0  0  0
 25 26  1  0  0  0  0
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 25 51  1  0  0  0  0
 51 52  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0169435

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]([C@H]1CC[C@H](C)[C@@H](O1)[C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]1O[C@@]2(O[C@@]3(CC[C@](C)(O3)[C@H]3CC[C@](O)(CC)[C@H](C)O3)CC=C2)[C@H](C)C[C@@H]1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H70O10/c1-11-30(38(45)46)32-16-15-24(4)36(49-32)28(8)34(43)27(7)35(44)31(12-2)37-25(5)23-26(6)42(50-37)19-14-18-41(52-42)22-21-39(10,51-41)33-17-20-40(47,13-3)29(9)48-33/h14,19,24-34,36-37,43,47H,11-13,15-18,20-23H2,1-10H3,(H,45,46)/t24-,25-,26+,27-,28-,29-,30+,31-,32+,33+,34+,36+,37-,39-,40+,41+,42-/m0/s1

> <INCHI_KEY>
XLVIXTBNHCWLTO-HSSAWGIDSA-N

> <FORMULA>
C42H70O10

> <MOLECULAR_WEIGHT>
735.012

> <EXACT_MASS>
734.496898454

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
83.78579970113509

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(2S,5S,7R,9S,10S,12R)-2-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5^{7}.3^{5}]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid

> <ALOGPS_LOGP>
5.58

> <JCHEM_LOGP>
8.202141427999997

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.74512972623997

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.452481212963805

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0374298052209197

> <JCHEM_POLAR_SURFACE_AREA>
140.98

> <JCHEM_REFRACTIVITY>
198.9692

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(2S,5S,7R,9S,10S,12R)-2-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5^{7}.3^{5}]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid

> <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       4.571  -7.820   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.905  -7.050   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.905  -5.510   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.239  -4.740   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.239  -3.200   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.572  -5.510   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.572  -7.050   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.906  -4.740   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.906  -3.200   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      11.240  -5.510   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.240  -7.050   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.573  -4.740   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.573  -3.200   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      13.907  -2.430   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.907  -0.890   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.241  -0.120   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.241   1.420   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.573  -0.120   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.573   1.420   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      11.240  -0.890   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      15.241  -3.200   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.241  -4.740   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.907  -5.510   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.907  -7.050   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.571  -4.740   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.238  -5.510   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.904  -4.740   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.904  -6.280   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.570  -7.050   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.763  -6.280   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.763  -4.740   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.170  -5.367   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.201  -4.222   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.431  -2.888   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.838  -2.262   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.955  -1.424   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.985  -0.279   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.509   1.185   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.003   1.505   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.580   2.933   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.303   2.322   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.249   3.861   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.027   0.361   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.534   0.681   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.449  -1.104   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.924  -3.209   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.570  -3.970   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.904  -3.200   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.570  -2.430   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.238  -2.430   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.571  -3.200   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.905  -2.430   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   23                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   14   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   12   24                                                  
CONECT   24   23                                                            
CONECT   25    3   26   51                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   47   48                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   46   47                                             
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36   46                                             
CONECT   35   34                                                            
CONECT   36   34   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41   43                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41                                                            
CONECT   43   39   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   36                                                       
CONECT   46   34   31                                                       
CONECT   47   31   27                                                       
CONECT   48   27   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   25   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₇₀O₁₀

Average Mass

735.0120 Da

Monoisotopic Mass

734.49690 Da

IUPAC Name

(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(2S,5S,7R,9S,10S,12R)-2-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5^{7}.3^{5}]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H]([C@H]1CC[C@H](C)[C@@H](O1)[C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]1O[C@@]2(O[C@@]3(CC[C@](C)(O3)[C@H]3CC[C@](O)(CC)[C@H](C)O3)CC=C2)[C@H](C)C[C@@H]1C)C(O)=O

InChI Identifier

InChI=1S/C42H70O10/c1-11-30(38(45)46)32-16-15-24(4)36(49-32)28(8)34(43)27(7)35(44)31(12-2)37-25(5)23-26(6)42(50-37)19-14-18-41(52-42)22-21-39(10,51-41)33-17-20-40(47,13-3)29(9)48-33/h14,19,24-34,36-37,43,47H,11-13,15-18,20-23H2,1-10H3,(H,45,46)/t24-,25-,26+,27-,28-,29-,30+,31-,32+,33+,34+,36+,37-,39-,40+,41+,42-/m0/s1

InChI Key

XLVIXTBNHCWLTO-HSSAWGIDSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Fatty alcohol
Ketal
Branched fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Beta-hydroxy ketone
Fatty acyl
Pyran
Oxane
Tertiary alcohol
Oxolane
Secondary alcohol
Ketone
Acetal
Organoheterocyclic compound
Ether
Oxacycle
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Aldehyde
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	5.58	ALOGPS
logP	8.2	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	4.45	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	140.98 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	198.97 m³·mol⁻¹	ChemAxon
Polarizability	83.79 Å³	ChemAxon
Number of Rings	5	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

C00026734

Chemspider ID

78442585

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Silkworm (missile)

METLIN ID

Not Available

PubChem Compound

102115554

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mueller J, Willett H, Feist AM, Niu W: Engineering Pseudomonas putida for improved utilization of syringyl aromatics. Biotechnol Bioeng. 2022 Sep;119(9):2541-2550. doi: 10.1002/bit.28131. Epub 2022 May 16. [PubMed:35524438 ]
Qin RL, Liu YY, Mei JJ, Zou Y, Zhang ZH, Zheng WB, Liu Q, Gao WW, Xie SC, Zhu XQ: Molecular Identification and Genotyping of Enterocytozoon bieneusi in Sheep in Shanxi Province, North China. Animals (Basel). 2022 Apr 12;12(8):993. doi: 10.3390/ani12080993. [PubMed:35454240 ]
Syed Yaacob SN, Huyop F, Misson M, Abdul Wahab R, Huda N: Exploring the genome of Lactobacillaceae spp. Sy-1 isolated from Heterotrigona itama honey. PeerJ. 2022 Mar 23;10:e13053. doi: 10.7717/peerj.13053. eCollection 2022. [PubMed:35345581 ]
Yang W, Xu Q, Yang Q, Wang L, Liu S, Zhu Y, Zhang W: Characterization of a novel RepA_N-family plasmid harbouring the phenicol-oxazolidinone resistance gene optrA in Enterococcus faecalis ST16 high-risk clone of goat origin. Vet Microbiol. 2022 Mar;266:109340. doi: 10.1016/j.vetmic.2022.109340. Epub 2022 Jan 12. [PubMed:35033843 ]
Wang X, Ma Z, Li R, Zhou T, Zhao C, Wu X: Complete genome sequence of a novel partitivirus infecting the phytopathogenic fungus Alternaria tenuissima. Arch Virol. 2022 Feb;167(2):635-639. doi: 10.1007/s00705-021-05332-3. Epub 2022 Jan 15. [PubMed:35031860 ]
LOTUS database [Link]

Showing NP-Card for (2r)-2-[(2r,5s,6r)-6-[(2s,3s,4s,6r)-6-[(2s,5s,7r,9s,10s,12r)-2-[(2r,5r,6s)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5⁷.3⁵]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid (NP0169435)

MOL for NP0169435 ((2r)-2-[(2r,5s,6r)-6-[(2s,3s,4s,6r)-6-[(2s,5s,7r,9s,10s,12r)-2-[(2r,5r,6s)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5⁷.3⁵]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid)

3D MOL for NP0169435 ((2r)-2-[(2r,5s,6r)-6-[(2s,3s,4s,6r)-6-[(2s,5s,7r,9s,10s,12r)-2-[(2r,5r,6s)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5⁷.3⁵]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid)

3D SDF for NP0169435 ((2r)-2-[(2r,5s,6r)-6-[(2s,3s,4s,6r)-6-[(2s,5s,7r,9s,10s,12r)-2-[(2r,5r,6s)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5⁷.3⁵]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid)

3D-SDF for NP0169435 ((2r)-2-[(2r,5s,6r)-6-[(2s,3s,4s,6r)-6-[(2s,5s,7r,9s,10s,12r)-2-[(2r,5r,6s)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5⁷.3⁵]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid)

PDB for NP0169435 ((2r)-2-[(2r,5s,6r)-6-[(2s,3s,4s,6r)-6-[(2s,5s,7r,9s,10s,12r)-2-[(2r,5r,6s)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5⁷.3⁵]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid)

3D PDB for NP0169435 ((2r)-2-[(2r,5s,6r)-6-[(2s,3s,4s,6r)-6-[(2s,5s,7r,9s,10s,12r)-2-[(2r,5r,6s)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5⁷.3⁵]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid)

SMILES for NP0169435 ((2r)-2-[(2r,5s,6r)-6-[(2s,3s,4s,6r)-6-[(2s,5s,7r,9s,10s,12r)-2-[(2r,5r,6s)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5⁷.3⁵]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid)

INCHI for NP0169435 ((2r)-2-[(2r,5s,6r)-6-[(2s,3s,4s,6r)-6-[(2s,5s,7r,9s,10s,12r)-2-[(2r,5r,6s)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5⁷.3⁵]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid)

Structure for NP0169435 ((2r)-2-[(2r,5s,6r)-6-[(2s,3s,4s,6r)-6-[(2s,5s,7r,9s,10s,12r)-2-[(2r,5r,6s)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5⁷.3⁵]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid)

3D Structure for NP0169435 ((2r)-2-[(2r,5s,6r)-6-[(2s,3s,4s,6r)-6-[(2s,5s,7r,9s,10s,12r)-2-[(2r,5r,6s)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5⁷.3⁵]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid)