NP-MRD: Showing NP-Card for (2s,5s,8s,11s,14r,15r)-4,17-dihydroxy-8-[(4-hydroxyphenyl)methyl]-5-isopropyl-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione (NP0315178)

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Record Information

Version

2.0

Created at

2022-09-11 13:40:50 UTC

Updated at

2022-09-11 13:40:50 UTC

NP-MRD ID

NP0315178

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,5s,8s,11s,14r,15r)-4,17-dihydroxy-8-[(4-hydroxyphenyl)methyl]-5-isopropyl-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione

Description

Ulongamide B belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on Ulongamide B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112215402D          

 45 47  0  0  1  0            999 V2000
    1.2223   -3.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527   -2.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2584   -2.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888   -1.2998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2402   -0.5164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684   -0.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.6779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072    0.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1745    0.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421    0.5990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231    1.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029    0.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472    1.5161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0256    0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    2.2104    0.0000 N   0  0  0  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
  4  3  1  1  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309112215402D          

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    0.5072    0.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1745    0.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421    0.5990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231    1.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029    0.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472    1.5161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0256    0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    2.2104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169    2.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2953    1.4386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625    2.8660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9840    3.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296    4.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    3.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1866    2.8272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322    3.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5650    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2545    2.5472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1194    1.3999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9435    1.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3891    2.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107    2.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4563    3.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    3.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7260    4.1383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6588    2.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2132    2.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4979    0.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3220    0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0523   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4308   -0.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282    0.0113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8497    0.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826   -0.6831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585   -0.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    0.0888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129   -1.3386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8914   -2.0717    0.0000 C   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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  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  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
  4 44  1  0  0  0  0
 44 45  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0315178

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC[C@H]1N=C(O)C2=CSC(=N2)[C@H](C)N=C(O)[C@H](C(C)C)N(C)C(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](C)OC(=O)[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C32H45N5O7S/c1-9-10-23-18(4)32(43)44-20(6)30(41)36(7)25(15-21-11-13-22(38)14-12-21)31(42)37(8)26(17(2)3)28(40)33-19(5)29-35-24(16-45-29)27(39)34-23/h11-14,16-20,23,25-26,38H,9-10,15H2,1-8H3,(H,33,40)(H,34,39)/t18-,19+,20+,23-,25+,26+/m1/s1

> <INCHI_KEY>
GGYQVLOCMGQKAQ-DUUHMJOYSA-N

> <FORMULA>
C32H45N5O7S

> <MOLECULAR_WEIGHT>
643.8

> <EXACT_MASS>
643.303969983

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
67.9935907291597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,11S,14R,15R)-4,17-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-5-(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione

> <JCHEM_LOGP>
4.410182900365527

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.973666310294703

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.346973208855031

> <JCHEM_PKA_STRONGEST_BASIC>
4.531612889395799

> <JCHEM_POLAR_SURFACE_AREA>
165.22

> <JCHEM_REFRACTIVITY>
169.24090000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,11S,14R,15R)-4,17-dihydroxy-8-[(4-hydroxyphenyl)methyl]-5-isopropyl-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       2.282  -6.407   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.085  -5.093   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.349  -3.740   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.152  -2.426   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.315  -0.964   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.874  -0.420   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.413  -1.265   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.947   1.119   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.192   0.213   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0       3.439   1.118   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0       3.403   2.902   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.432   1.525   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.941   2.830   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.648   1.462   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.773   4.126   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       7.311   4.054   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.018   2.685   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.143   5.350   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.437   6.718   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.269   8.014   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.898   6.791   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       9.682   5.277   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      10.513   6.574   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.388   3.909   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.675   4.755   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.556   2.613   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.095   2.541   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.926   3.837   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.220   5.205   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.052   6.501   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.590   6.429   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.422   7.725   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.296   5.060   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.465   3.764   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      10.263   1.245   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      11.801   1.172   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.431  -0.051   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.137  -1.420   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.893   0.021   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.186   1.389   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.061  -1.275   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.523  -1.203   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.816   0.166   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.691  -2.499   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.397  -3.867   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   44                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    8                                                       
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   18   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   28                                                       
CONECT   35   26   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    4   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₅N₅O₇S

Average Mass

643.8000 Da

Monoisotopic Mass

643.30397 Da

IUPAC Name

(2S,5S,11S,14R,15R)-4,17-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-5-(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione

Traditional Name

(2S,5S,11S,14R,15R)-4,17-dihydroxy-8-[(4-hydroxyphenyl)methyl]-5-isopropyl-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione

CAS Registry Number

Not Available

SMILES

CCC[C@H]1N=C(O)C2=CSC(=N2)[C@H](C)N=C(O)[C@H](C(C)C)N(C)C(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](C)OC(=O)[C@@H]1C

InChI Identifier

InChI=1S/C32H45N5O7S/c1-9-10-23-18(4)32(43)44-20(6)30(41)36(7)25(15-21-11-13-22(38)14-12-21)31(42)37(8)26(17(2)3)28(40)33-19(5)29-35-24(16-45-29)27(39)34-23/h11-14,16-20,23,25-26,38H,9-10,15H2,1-8H3,(H,33,40)(H,34,39)/t18-,19+,20+,23-,25+,26+/m1/s1

InChI Key

GGYQVLOCMGQKAQ-DUUHMJOYSA-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 cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Cyclic depsipeptide
Macrolide lactam
Macrolactam
Macrolide
Alpha-amino acid or derivatives
2-heteroaryl carboxamide
Thiazolecarboxylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Azole
Thiazole
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Azacycle
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organic oxide
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	4.41	ChemAxon
pKa (Strongest Acidic)	2.35	ChemAxon
pKa (Strongest Basic)	4.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	165.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	169.24 m³·mol⁻¹	ChemAxon
Polarizability	67.99 Å³	ChemAxon
Number of Rings	3	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

C00029167

Chemspider ID

9268627

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11093484

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,5s,8s,11s,14r,15r)-4,17-dihydroxy-8-[(4-hydroxyphenyl)methyl]-5-isopropyl-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione (NP0315178)

MOL for NP0315178 ((2s,5s,8s,11s,14r,15r)-4,17-dihydroxy-8-[(4-hydroxyphenyl)methyl]-5-isopropyl-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione)

3D MOL for NP0315178 ((2s,5s,8s,11s,14r,15r)-4,17-dihydroxy-8-[(4-hydroxyphenyl)methyl]-5-isopropyl-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione)

3D SDF for NP0315178 ((2s,5s,8s,11s,14r,15r)-4,17-dihydroxy-8-[(4-hydroxyphenyl)methyl]-5-isopropyl-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione)

3D-SDF for NP0315178 ((2s,5s,8s,11s,14r,15r)-4,17-dihydroxy-8-[(4-hydroxyphenyl)methyl]-5-isopropyl-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione)

PDB for NP0315178 ((2s,5s,8s,11s,14r,15r)-4,17-dihydroxy-8-[(4-hydroxyphenyl)methyl]-5-isopropyl-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione)

3D PDB for NP0315178 ((2s,5s,8s,11s,14r,15r)-4,17-dihydroxy-8-[(4-hydroxyphenyl)methyl]-5-isopropyl-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione)

SMILES for NP0315178 ((2s,5s,8s,11s,14r,15r)-4,17-dihydroxy-8-[(4-hydroxyphenyl)methyl]-5-isopropyl-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione)

INCHI for NP0315178 ((2s,5s,8s,11s,14r,15r)-4,17-dihydroxy-8-[(4-hydroxyphenyl)methyl]-5-isopropyl-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione)

Structure for NP0315178 ((2s,5s,8s,11s,14r,15r)-4,17-dihydroxy-8-[(4-hydroxyphenyl)methyl]-5-isopropyl-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione)

3D Structure for NP0315178 ((2s,5s,8s,11s,14r,15r)-4,17-dihydroxy-8-[(4-hydroxyphenyl)methyl]-5-isopropyl-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione)