NP-MRD: Showing NP-Card for (3e,5s,6s,7s,11e,13e,15s,16r)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione (NP0291544)

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Record Information

Version

1.0

Created at

2022-09-09 22:40:59 UTC

Updated at

2022-09-09 22:40:59 UTC

NP-MRD ID

NP0291544

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3e,5s,6s,7s,11e,13e,15s,16r)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

Description

Tianchimycin A 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. (3e,5s,6s,7s,11e,13e,15s,16r)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione is found in Saccharothrix xinjiangensis. It was first documented in 2022 (PMID: 36109246). Based on a literature review a significant number of articles have been published on Tianchimycin A (PMID: 36087713) (PMID: 36083970) (PMID: 36082849) (PMID: 36077915) (PMID: 36051722) (PMID: 36050584).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 54 54  0  0  0  0  0  0  0  0999 V2000
   -0.7605    2.9197    1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428    1.9635    0.5278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1588    1.2231    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3664    0.2729   -0.5783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8000    0.5316   -1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355   -1.1794   -0.2329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5535   -1.5728    0.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2321   -1.6706    0.6252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7479   -1.7406    2.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -3.0193    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715   -3.4743    0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.8103    0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941   -3.4114    2.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631   -1.6025    0.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7457   -1.3828   -0.7054 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2153   -1.7663   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290    0.1017   -1.1115 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3907    0.1872   -1.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248    0.9464    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    2.2161    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485    3.1572   -0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215    3.3520   -1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007    2.6936   -0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5967    2.7331   -1.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070    2.8893    2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516    2.6477    2.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499    3.9423    1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427    1.2488    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081    0.7321    1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9638    2.0296    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7005    0.4831   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3449   -0.4192   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3561    1.0658   -0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868    1.1659   -2.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2724   -1.7878   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0617   -2.2069   -0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273   -1.0454    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471   -1.1039    2.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6431   -2.8235    2.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -1.5216    2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4821   -3.6257   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018   -4.5052   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035   -2.0365   -1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4260   -2.7531   -1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233   -1.0047   -1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5513   -1.7208    0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4823    0.2366   -1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    1.0237   -2.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113   -0.7290   -2.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408    0.0192   -1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300    0.4525    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024    2.6721    1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260    3.8556   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587    4.1512   -1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  2 23  1  0
 23 24  2  0
 23 22  1  0
 22 21  2  0
 21 20  1  0
 20 19  2  0
 19 17  1  0
 17 18  1  0
 17 15  1  0
 15 16  1  0
 15 14  1  0
 14 12  1  0
 12 13  2  0
 12 11  1  0
 11 10  2  0
 10  8  1  0
  8  9  1  0
  8  6  1  0
  6  7  1  0
  6  4  1  0
  5 32  1  0
  5 33  1  0
  5 34  1  0
  4 31  1  6
  3 29  1  0
  3 30  1  0
  2 28  1  1
  1 25  1  0
  1 26  1  0
  1 27  1  0
 22 54  1  0
 21 53  1  0
 20 52  1  0
 19 51  1  0
 17 47  1  6
 18 48  1  0
 18 49  1  0
 18 50  1  0
 15 43  1  6
 16 44  1  0
 16 45  1  0
 16 46  1  0
 11 42  1  0
 10 41  1  0
  8 37  1  1
  9 38  1  0
  9 39  1  0
  9 40  1  0
  6 35  1  6
  7 36  1  0
M  END


  Mrv1652309102200412D          

 24 24  0  0  1  0            999 V2000
    2.2823    2.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783    1.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520    1.5649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6908    2.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868    1.0380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9605    1.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479    0.2248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6828   -0.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616   -1.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268   -0.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228   -1.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491   -2.2607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3102   -3.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142   -1.7339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0405   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531   -0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182   -0.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571    0.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697    1.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349    2.0459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0291544

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-13-8-6-7-9-18(21)15(3)12-16(4)20(23)14(2)10-11-19(22)24-17(13)5/h6-11,13-17,20,23H,12H2,1-5H3/b8-6+,9-7+,11-10+/t13-,14-,15?,16-,17+,20+/m0/s1

> <INCHI_KEY>
WDMWTIKQIXSBFK-UFIKMOMISA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.456

> <EXACT_MASS>
334.214409446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.69840513501336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E,5S,6S,7S,11E,13E,15S,16R)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

> <JCHEM_LOGP>
4.395408806333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.702374046388012

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.829735650829868

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7419293093519522

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
98.9413

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5S,6S,7S,11E,13E,15S,16R)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       4.260   4.888   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   3.370   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.186   2.387   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.630   2.921   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.890   4.439   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.815   1.938   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.260   2.472   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.556   0.420   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.741  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.112  -0.115   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.853  -1.633   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.408  -2.167   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.223  -1.184   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.149  -3.686   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.705  -4.220   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.446  -5.738   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.520  -3.237   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.076  -3.771   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.779  -1.719   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.594  -0.735   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.853   0.783   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.298   1.318   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.557   2.836   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.372   3.819   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
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                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    2   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₄

Average Mass

334.4560 Da

Monoisotopic Mass

334.21441 Da

IUPAC Name

(3E,5S,6S,7S,11E,13E,15S,16R)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

Traditional Name

(3E,5S,6S,7S,11E,13E,15S,16R)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H30O4/c1-13-8-6-7-9-18(21)15(3)12-16(4)20(23)14(2)10-11-19(22)24-17(13)5/h6-11,13-17,20,23H,12H2,1-5H3/b8-6+,9-7+,11-10+/t13-,14-,15?,16-,17+,20+/m0/s1

InChI Key

WDMWTIKQIXSBFK-UFIKMOMISA-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
Saccharothrix xinjiangensis	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
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic ketone
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	4.4	ChemAxon
pKa (Strongest Acidic)	17.83	ChemAxon
pKa (Strongest Basic)	-0.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	98.94 m³·mol⁻¹	ChemAxon
Polarizability	37.7 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

139584374

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

O'Byrne LJ, Bodunde EO, Maher GM, Khashan AS, Greene RM, Browne JP, Mccarthy FP: Patient reported outcome measures evaluating postpartum maternal health and wellbeing: a systematic review and evaluation of measurement properties. Am J Obstet Gynecol MFM. 2022 Sep 7:100743. doi: 10.1016/j.ajogmf.2022.100743. [PubMed:36087713 ]
Panchal N, Desai C, Ghosal R: Fecal glucocorticoid metabolite levels in captive Indian leopards (Panthera pardus fusca) housed under three different enrichment regimes. PLoS One. 2022 Sep 9;17(9):e0261796. doi: 10.1371/journal.pone.0261796. eCollection 2022. [PubMed:36083970 ]
Polishchuk V, Filatova M, Rusanov E, Shandura M: Trianionic 1,3,2-Dioxaborine-Containing Polymethines: Bright Near-Infrared Fluorophores. Chemistry. 2022 Sep 9. doi: 10.1002/chem.202202168. [PubMed:36082849 ]
Keum SH, Kim WS, Ghassemi Nejad J, Lee JS, Jo YH, Park KY, Kim YR, Jo JH, Lee HG: Evaluation of the Feed Nutritional Value of Noni (Morinda citrifolia) Meal for Holstein Dairy Cows. Animals (Basel). 2022 Aug 26;12(17). pii: ani12172196. doi: 10.3390/ani12172196. [PubMed:36077915 ]
Wako M, Kono H, Koyama K, Fujimaki T, Furuya N, Haro H: The Anatomical Position of Graf's Standard Plane and Its Relationship With Pelvic Morphology: A Computed Tomography-Based Study. Cureus. 2022 Jul 28;14(7):e27424. doi: 10.7759/cureus.27424. eCollection 2022 Jul. [PubMed:36051722 ]
Jayroe M, Aguilar DR, Porter A, Cima M, Chai S, Hayman K: Transmission Analysis of COVID-19 Outbreaks Associated with Places of Worship, Arkansas, May 2020-December 2020. J Relig Health. 2022 Sep 1. pii: 10.1007/s10943-022-01653-y. doi: 10.1007/s10943-022-01653-y. [PubMed:36050584 ]
Belik AA, Khalyavin DD, Matsushita Y, Yamaura K: Triple A-Site Cation Ordering in the Ferrimagnetic Y2CuGaMn4O12 Perovskite. Inorg Chem. 2022 Sep 12;61(36):14428-14435. doi: 10.1021/acs.inorgchem.2c02343. Epub 2022 Aug 31. [PubMed:36044365 ]
Yuksel S, Bonus M, Schwabe T, Pfleger C, Zimmer T, Enke U, Sass I, Gohlke H, Benndorf K, Kusch J: Uncoupling of Voltage- and Ligand-Induced Activation in HCN2 Channels by Glycine Inserts. Front Physiol. 2022 Aug 25;13:895324. doi: 10.3389/fphys.2022.895324. eCollection 2022. [PubMed:36091400 ]
Peter A, Balogh A, Csanadi Z, Danko K, Griger Z: Subclinical systolic and diastolic myocardial dysfunction in polyphasic polymyositis/dermatomyositis: a 2-year longitudinal study. Arthritis Res Ther. 2022 Sep 10;24(1):219. doi: 10.1186/s13075-022-02906-7. [PubMed:36088383 ]
Dagdigian PJ: Theoretical investigation of rotationally inelastic collisions of OH(X(2)Pi) with hydrogen atoms. J Chem Phys. 2022 Sep 14;157(10):104305. doi: 10.1063/5.0110724. [PubMed:36109246 ]
LOTUS database [Link]

Showing NP-Card for (3e,5s,6s,7s,11e,13e,15s,16r)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione (NP0291544)

MOL for NP0291544 ((3e,5s,6s,7s,11e,13e,15s,16r)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)

3D MOL for NP0291544 ((3e,5s,6s,7s,11e,13e,15s,16r)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)

3D SDF for NP0291544 ((3e,5s,6s,7s,11e,13e,15s,16r)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)

3D-SDF for NP0291544 ((3e,5s,6s,7s,11e,13e,15s,16r)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)

PDB for NP0291544 ((3e,5s,6s,7s,11e,13e,15s,16r)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)

3D PDB for NP0291544 ((3e,5s,6s,7s,11e,13e,15s,16r)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)

SMILES for NP0291544 ((3e,5s,6s,7s,11e,13e,15s,16r)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)

INCHI for NP0291544 ((3e,5s,6s,7s,11e,13e,15s,16r)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)

Structure for NP0291544 ((3e,5s,6s,7s,11e,13e,15s,16r)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)

3D Structure for NP0291544 ((3e,5s,6s,7s,11e,13e,15s,16r)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)