NP-MRD: Showing NP-Card for 7-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-11-hydroxy-8,8,10-trimethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (NP0197972)

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Record Information

Version

2.0

Created at

2022-09-04 16:20:15 UTC

Updated at

2022-09-04 16:20:15 UTC

NP-MRD ID

NP0197972

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-11-hydroxy-8,8,10-trimethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

Description

7-{[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-11-hydroxy-8,8,10-trimethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]Heptadecane-5,9-dione belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. 7-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-11-hydroxy-8,8,10-trimethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is found in Sorangium cellulosum. Based on a literature review very few articles have been published on 7-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-11-hydroxy-8,8,10-trimethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]Heptadecane-5,9-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042218202D          

 42 45  0  0  0  0            999 V2000
    1.6590   -1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967   -0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738   -0.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132   -1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -2.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707   -2.7271    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5573    0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344    0.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721    0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1902    1.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    1.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 42  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309042218202D          

 42 45  0  0  0  0            999 V2000
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    1.5573    0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344    0.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721    0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1902    1.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    1.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    2.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997    3.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1832    3.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849    2.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078    2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243    1.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014    1.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3866    1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0547    0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9792    1.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883   -0.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3112   -0.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7474    0.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5482    0.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1794    0.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0350    1.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6069   -0.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3072   -1.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424   -0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6440   -1.7426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031    0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425   -0.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048   -1.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196   -0.5455    0.0000 O   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  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  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
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 10 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0197972

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C(O)CCCCC2OC2CC(OC(=O)CC(OC2OC(CO)C(O)C2O)C(C)(C)C1=O)C(C)=CC1=CSC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C30H45NO10S/c1-15(10-18-14-42-17(3)31-18)21-11-22-20(38-22)9-7-6-8-19(33)16(2)28(37)30(4,5)24(12-25(34)39-21)41-29-27(36)26(35)23(13-32)40-29/h10,14,16,19-24,26-27,29,32-33,35-36H,6-9,11-13H2,1-5H3

> <INCHI_KEY>
KIRUUCDTXBZETK-UHFFFAOYSA-N

> <FORMULA>
C30H45NO10S

> <MOLECULAR_WEIGHT>
611.75

> <EXACT_MASS>
611.276417827

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
63.89246609423088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-11-hydroxy-8,8,10-trimethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

> <JCHEM_LOGP>
2.3366835599999978

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.784652777429685

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.275501690044917

> <JCHEM_PKA_STRONGEST_BASIC>
2.726332752581732

> <JCHEM_POLAR_SURFACE_AREA>
168.17

> <JCHEM_REFRACTIVITY>
152.10100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
7-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-11-hydroxy-8,8,10-trimethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

> <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       3.097  -2.403   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.234  -1.128   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.698  -1.237   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.025  -2.623   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.750  -3.981   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0      -0.319  -5.091   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0      -1.704  -4.417   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.063  -5.142   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.492  -2.892   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.907   0.257   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.371   0.148   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.508   1.423   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.355   2.699   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.181   2.808   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.717   2.918   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.390   4.303   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.926   4.413   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.599   5.798   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.135   5.907   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.809   7.292   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.998   4.632   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.535   4.741   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.325   3.247   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.789   3.137   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.188   1.971   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.435   1.068   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.295   3.043   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.515   0.586   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.378  -0.689   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.914  -0.580   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.728   0.727   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.223   0.357   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.402   1.349   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.132   2.865   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.333  -1.179   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      13.640  -1.993   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.906  -1.758   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.535  -3.253   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.979   0.476   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.306  -0.909   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.169  -2.184   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       3.770  -1.018   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    4                                                       
CONECT   10    2   11   42                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   14                                                       
CONECT   14   13   12   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29   39                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   30   38                                                  
CONECT   38   37                                                            
CONECT   39   28   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   10                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₅NO₁₀S

Average Mass

611.7500 Da

Monoisotopic Mass

611.27642 Da

IUPAC Name

7-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-11-hydroxy-8,8,10-trimethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

Traditional Name

7-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-11-hydroxy-8,8,10-trimethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

CAS Registry Number

Not Available

SMILES

CC1C(O)CCCCC2OC2CC(OC(=O)CC(OC2OC(CO)C(O)C2O)C(C)(C)C1=O)C(C)=CC1=CSC(C)=N1

InChI Identifier

InChI=1S/C30H45NO10S/c1-15(10-18-14-42-17(3)31-18)21-11-22-20(38-22)9-7-6-8-19(33)16(2)28(37)30(4,5)24(12-25(34)39-21)41-29-27(36)26(35)23(13-32)40-29/h10,14,16,19-24,26-27,29,32-33,35-36H,6-9,11-13H2,1-5H3

InChI Key

KIRUUCDTXBZETK-UHFFFAOYSA-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
Sorangium cellulosum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Glycosyl compound
O-glycosyl compound
Pentose monosaccharide
2,4-disubstituted 1,3-thiazole
Monosaccharide
Azole
Heteroaromatic compound
Tetrahydrofuran
Thiazole
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Cyclic ketone
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Acetal
Monocarboxylic acid or derivatives
Oxacycle
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Alcohol
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Organooxygen compound
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	2.34	ChemAxon
pKa (Strongest Acidic)	12.28	ChemAxon
pKa (Strongest Basic)	2.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	168.17 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	152.1 m³·mol⁻¹	ChemAxon
Polarizability	63.89 Å³	ChemAxon
Number of Rings	4	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

75038209

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-11-hydroxy-8,8,10-trimethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (NP0197972)

MOL for NP0197972 (7-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-11-hydroxy-8,8,10-trimethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione)

3D MOL for NP0197972 (7-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-11-hydroxy-8,8,10-trimethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione)

3D SDF for NP0197972 (7-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-11-hydroxy-8,8,10-trimethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione)

3D-SDF for NP0197972 (7-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-11-hydroxy-8,8,10-trimethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione)

PDB for NP0197972 (7-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-11-hydroxy-8,8,10-trimethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione)

3D PDB for NP0197972 (7-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-11-hydroxy-8,8,10-trimethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione)

SMILES for NP0197972 (7-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-11-hydroxy-8,8,10-trimethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione)

INCHI for NP0197972 (7-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-11-hydroxy-8,8,10-trimethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione)

Structure for NP0197972 (7-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-11-hydroxy-8,8,10-trimethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione)

3D Structure for NP0197972 (7-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-11-hydroxy-8,8,10-trimethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione)