NP-MRD: Showing NP-Card for (3s,4r,5s,6r)-4-hydroxy-3,5-dimethyl-6-[(2s,3z,5s,6s,7r,8z,11s,12r,13r,14r,15s,16z)-2,6,12-trihydroxy-14-(c-hydroxycarbonimidoyloxy)-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-1-yl]oxan-2-one (NP0249685)

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Record Information

Version

2.0

Created at

2022-09-07 12:19:16 UTC

Updated at

2022-09-07 12:19:17 UTC

NP-MRD ID

NP0249685

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,4r,5s,6r)-4-hydroxy-3,5-dimethyl-6-[(2s,3z,5s,6s,7r,8z,11s,12r,13r,14r,15s,16z)-2,6,12-trihydroxy-14-(c-hydroxycarbonimidoyloxy)-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-1-yl]oxan-2-one

Description

(3S,4R,5S,6R)-4-hydroxy-3,5-dimethyl-6-[(2S,3Z,5S,6S,7R,8Z,11S,12R,13R,14R,15S,16Z)-2,6,12-trihydroxy-14-(C-hydroxycarbonimidoyloxy)-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-1-yl]oxan-2-one belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. (3s,4r,5s,6r)-4-hydroxy-3,5-dimethyl-6-[(2s,3z,5s,6s,7r,8z,11s,12r,13r,14r,15s,16z)-2,6,12-trihydroxy-14-(c-hydroxycarbonimidoyloxy)-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-1-yl]oxan-2-one is found in Discodermia dissoluta. Based on a literature review very few articles have been published on (3S,4R,5S,6R)-4-hydroxy-3,5-dimethyl-6-[(2S,3Z,5S,6S,7R,8Z,11S,12R,13R,14R,15S,16Z)-2,6,12-trihydroxy-14-(C-hydroxycarbonimidoyloxy)-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-1-yl]oxan-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072214192D          

 42 42  0  0  1  0            999 V2000
    0.9845  -10.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744  -10.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7946   -8.7730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  7  8  1  1  0  0  0
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  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
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M  END

     RDKit          3D

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  4 44  1  0
  2  1  1  0
  7 46  1  6
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
M  END


  Mrv1652309072214192D          

 42 42  0  0  1  0            999 V2000
    0.9845  -10.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744  -10.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -9.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -9.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -9.3966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5246  -10.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -8.7730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5246   -7.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -8.4611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -7.0579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -8.9289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8748   -9.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -8.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8748   -7.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -8.4611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2251   -9.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052   -7.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753   -8.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453   -7.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753   -6.5902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7651   -6.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154   -5.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9255   -6.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453   -5.1870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0352   -5.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854   -4.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154   -3.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052   -3.6279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7651   -4.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753   -2.2247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3052   -1.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453   -0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753   -0.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555   -0.9774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1955   -0.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9255   -1.7570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7356   -1.9129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854   -2.3806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6555   -3.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0249685

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](C\C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)\C=C/[C@@H](O)C[C@H]1OC(=O)[C@@H](C)[C@H](O)[C@@H]1C)[C@@H](O)[C@@H](C)[C@H](OC(O)=N)[C@@H](C)\C=C/C=C

> <INCHI_IDENTIFIER>
InChI=1S/C33H55NO8/c1-10-11-12-20(4)31(42-33(34)40)24(8)29(37)22(6)16-18(2)15-21(5)28(36)19(3)13-14-26(35)17-27-23(7)30(38)25(9)32(39)41-27/h10-15,19-31,35-38H,1,16-17H2,2-9H3,(H2,34,40)/b12-11-,14-13-,18-15-/t19-,20-,21+,22-,23+,24+,25-,26+,27+,28-,29+,30+,31+/m0/s1

> <INCHI_KEY>
AADVCYNFEREWOS-GNOOABAISA-N

> <FORMULA>
C33H55NO8

> <MOLECULAR_WEIGHT>
593.802

> <EXACT_MASS>
593.392767735

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
65.75123639302197

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R,5S,6R)-4-hydroxy-3,5-dimethyl-6-[(2S,3Z,5S,6S,7R,8Z,11S,12R,13R,14R,15S,16Z)-2,6,12-trihydroxy-14-(C-hydroxycarbonimidoyloxy)-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-1-yl]oxan-2-one

> <JCHEM_LOGP>
2.315048505760792

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.09767745636876

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.6775961966359594

> <JCHEM_PKA_STRONGEST_BASIC>
11.419607537748574

> <JCHEM_POLAR_SURFACE_AREA>
160.53

> <JCHEM_REFRACTIVITY>
177.98090000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R,5S,6R)-4-hydroxy-3,5-dimethyl-6-[(2S,3Z,5S,6S,7R,8Z,11S,12R,13R,14R,15S,16Z)-2,6,12-trihydroxy-14-(C-hydroxycarbonimidoyloxy)-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-1-yl]oxan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       1.838 -20.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.326 -19.869   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.179 -18.413   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.830 -17.249   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.342 -17.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.846 -18.995   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.350 -16.376   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.846 -14.921   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.326 -15.794   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       0.830 -13.175   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.862 -16.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.366 -18.122   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.870 -15.503   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.366 -14.048   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.383 -15.794   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.887 -17.249   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.391 -14.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.903 -14.921   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.407 -16.376   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.911 -13.757   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.407 -12.302   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.895 -12.011   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.415 -11.138   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.928 -11.429   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.911  -9.682   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.399  -9.391   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.919  -8.518   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.415  -7.063   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.903  -6.772   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.895  -7.936   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.399  -5.317   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.407  -4.153   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.903  -2.698   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.911  -1.534   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.407  -0.078   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      12.424  -1.825   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.432  -0.660   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.928  -3.280   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.440  -3.571   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      11.919  -4.444   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.424  -5.899   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   33   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₅NO₈

Average Mass

593.8020 Da

Monoisotopic Mass

593.39277 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H](C\C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)\C=C/[C@@H](O)C[C@H]1OC(=O)[C@@H](C)[C@H](O)[C@@H]1C)[C@@H](O)[C@@H](C)[C@H](OC(O)=N)[C@@H](C)\C=C/C=C

InChI Identifier

InChI=1S/C33H55NO8/c1-10-11-12-20(4)31(42-33(34)40)24(8)29(37)22(6)16-18(2)15-21(5)28(36)19(3)13-14-26(35)17-27-23(7)30(38)25(9)32(39)41-27/h10-15,19-31,35-38H,1,16-17H2,2-9H3,(H2,34,40)/b12-11-,14-13-,18-15-/t19-,20-,21+,22-,23+,24+,25-,26+,27+,28-,29+,30+,31+/m0/s1

InChI Key

AADVCYNFEREWOS-GNOOABAISA-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
Discodermia dissoluta	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Delta valerolactone
Delta_valerolactone
Oxane
Carbamic acid ester
Secondary alcohol
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Polyol
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.32	ChemAxon
pKa (Strongest Acidic)	-3.7	ChemAxon
pKa (Strongest Basic)	11.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	160.53 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	177.98 m³·mol⁻¹	ChemAxon
Polarizability	65.75 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	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

8501603

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10326141

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,4r,5s,6r)-4-hydroxy-3,5-dimethyl-6-[(2s,3z,5s,6s,7r,8z,11s,12r,13r,14r,15s,16z)-2,6,12-trihydroxy-14-(c-hydroxycarbonimidoyloxy)-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-1-yl]oxan-2-one (NP0249685)

MOL for NP0249685 ((3s,4r,5s,6r)-4-hydroxy-3,5-dimethyl-6-[(2s,3z,5s,6s,7r,8z,11s,12r,13r,14r,15s,16z)-2,6,12-trihydroxy-14-(c-hydroxycarbonimidoyloxy)-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-1-yl]oxan-2-one)

3D MOL for NP0249685 ((3s,4r,5s,6r)-4-hydroxy-3,5-dimethyl-6-[(2s,3z,5s,6s,7r,8z,11s,12r,13r,14r,15s,16z)-2,6,12-trihydroxy-14-(c-hydroxycarbonimidoyloxy)-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-1-yl]oxan-2-one)

3D SDF for NP0249685 ((3s,4r,5s,6r)-4-hydroxy-3,5-dimethyl-6-[(2s,3z,5s,6s,7r,8z,11s,12r,13r,14r,15s,16z)-2,6,12-trihydroxy-14-(c-hydroxycarbonimidoyloxy)-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-1-yl]oxan-2-one)

3D-SDF for NP0249685 ((3s,4r,5s,6r)-4-hydroxy-3,5-dimethyl-6-[(2s,3z,5s,6s,7r,8z,11s,12r,13r,14r,15s,16z)-2,6,12-trihydroxy-14-(c-hydroxycarbonimidoyloxy)-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-1-yl]oxan-2-one)

PDB for NP0249685 ((3s,4r,5s,6r)-4-hydroxy-3,5-dimethyl-6-[(2s,3z,5s,6s,7r,8z,11s,12r,13r,14r,15s,16z)-2,6,12-trihydroxy-14-(c-hydroxycarbonimidoyloxy)-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-1-yl]oxan-2-one)

3D PDB for NP0249685 ((3s,4r,5s,6r)-4-hydroxy-3,5-dimethyl-6-[(2s,3z,5s,6s,7r,8z,11s,12r,13r,14r,15s,16z)-2,6,12-trihydroxy-14-(c-hydroxycarbonimidoyloxy)-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-1-yl]oxan-2-one)

SMILES for NP0249685 ((3s,4r,5s,6r)-4-hydroxy-3,5-dimethyl-6-[(2s,3z,5s,6s,7r,8z,11s,12r,13r,14r,15s,16z)-2,6,12-trihydroxy-14-(c-hydroxycarbonimidoyloxy)-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-1-yl]oxan-2-one)

INCHI for NP0249685 ((3s,4r,5s,6r)-4-hydroxy-3,5-dimethyl-6-[(2s,3z,5s,6s,7r,8z,11s,12r,13r,14r,15s,16z)-2,6,12-trihydroxy-14-(c-hydroxycarbonimidoyloxy)-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-1-yl]oxan-2-one)

Structure for NP0249685 ((3s,4r,5s,6r)-4-hydroxy-3,5-dimethyl-6-[(2s,3z,5s,6s,7r,8z,11s,12r,13r,14r,15s,16z)-2,6,12-trihydroxy-14-(c-hydroxycarbonimidoyloxy)-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-1-yl]oxan-2-one)

3D Structure for NP0249685 ((3s,4r,5s,6r)-4-hydroxy-3,5-dimethyl-6-[(2s,3z,5s,6s,7r,8z,11s,12r,13r,14r,15s,16z)-2,6,12-trihydroxy-14-(c-hydroxycarbonimidoyloxy)-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-1-yl]oxan-2-one)