NP-MRD: Showing NP-Card for 8,10,17,20-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-1,3,4,6,13,15-hexamethyl-12-(2-methylpropyl)-18-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,16,19-triene-2,5,11,14-tetrone (NP0152761)

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Record Information

Version

1.0

Created at

2022-09-02 09:18:24 UTC

Updated at

2022-09-02 09:18:24 UTC

NP-MRD ID

NP0152761

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8,10,17,20-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-1,3,4,6,13,15-hexamethyl-12-(2-methylpropyl)-18-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,16,19-triene-2,5,11,14-tetrone

Description

18-(Butan-2-yl)-8,10,17,20-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-1,3,4,6,13,15-hexamethyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,16,19-triene-2,5,11,14-tetrone belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. It was first documented in 2022 (PMID: 36049892). Based on a literature review a significant number of articles have been published on 18-(butan-2-yl)-8,10,17,20-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-1,3,4,6,13,15-hexamethyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,16,19-triene-2,5,11,14-tetrone (PMID: 36049891) (PMID: 36049888) (PMID: 36049887) (PMID: 36049886) (PMID: 36049878) (PMID: 36049885).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022211182D          

 51 52  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 44101  1  0
 47102  1  6
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 48104  1  0
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 51106  1  0
M  END


  Mrv1652309022211182D          

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   -2.6120    4.9316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4003    4.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688    5.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5645    5.9035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9299    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6868    7.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7342    6.1411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1990    6.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8410    7.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0217    6.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9671    5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4898    5.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8477    6.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6704    6.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3830    6.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3091    4.6545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933    4.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8703    4.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6746    4.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1882    2.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8228    3.0778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6998    2.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3448    1.7476    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
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
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 16 17  2  0  0  0  0
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  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 40 42  1  0  0  0  0
 38 43  1  0  0  0  0
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 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 47  1  4  0  0  0
 49 50  2  0  0  0  0
  5 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0152761

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1N=C(O)C(CC2=CC=C(O)C=C2)N(C)C(=O)C(C)N(C)C(=O)C(C)N=C(O)CN(O)C(=O)C(CC(C)C)N(C)C(=O)C(C)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H55N7O9/c1-11-20(4)29-31(46)37-22(6)33(48)41(10)27(16-19(2)3)35(50)42(51)18-28(44)36-21(5)32(47)39(8)23(7)34(49)40(9)26(30(45)38-29)17-24-12-14-25(43)15-13-24/h12-15,19-23,26-27,29,43,51H,11,16-18H2,1-10H3,(H,36,44)(H,37,46)(H,38,45)

> <INCHI_KEY>
MIULAJWYSPXXSE-UHFFFAOYSA-N

> <FORMULA>
C35H55N7O9

> <MOLECULAR_WEIGHT>
717.865

> <EXACT_MASS>
717.406126379

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
75.99528994722534

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18-(butan-2-yl)-8,10,17,20-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-1,3,4,6,13,15-hexamethyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,16,19-triene-2,5,11,14-tetrone

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.741196715666665

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.260293861136703

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7051365764639876

> <JCHEM_PKA_STRONGEST_BASIC>
1.7449574120192646

> <JCHEM_POLAR_SURFACE_AREA>
219.47

> <JCHEM_REFRACTIVITY>
188.4778000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,10,17,20-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-1,3,4,6,13,15-hexamethyl-12-(2-methylpropyl)-18-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,16,19-triene-2,5,11,14-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0     -11.614   1.739   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.181   1.177   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.977   2.137   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.543   1.574   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.206   3.660   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -8.002   4.620   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -5.335   6.160   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -6.607   7.028   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.901   6.723   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.697   5.762   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.672   8.245   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.238   8.808   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -4.876   9.206   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -6.347   8.752   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.422  10.677   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.920  11.020   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.469  11.806   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.015  13.278   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      -6.971  11.463   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      -7.838  12.736   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -7.170  14.123   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -9.374  12.621   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0     -10.042  11.233   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0      -9.272   9.900   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -11.578  11.348   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -12.246  12.736   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -12.445  10.076   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -13.981  10.191   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -14.649  11.578   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -16.185  11.694   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -13.782  12.851   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0     -11.777   8.688   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0     -10.254   8.459   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -12.824   7.560   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -14.326   7.902   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -12.371   6.088   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -13.418   4.959   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0     -10.869   5.745   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0     -10.640   4.222   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -11.844   3.262   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   50                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   11                                                       
CONECT   18    9   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   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   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   38   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49    5   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₅N₇O₉

Average Mass

717.8650 Da

Monoisotopic Mass

717.40613 Da

IUPAC Name

18-(butan-2-yl)-8,10,17,20-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-1,3,4,6,13,15-hexamethyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,16,19-triene-2,5,11,14-tetrone

Traditional Name

8,10,17,20-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-1,3,4,6,13,15-hexamethyl-12-(2-methylpropyl)-18-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,16,19-triene-2,5,11,14-tetrone

CAS Registry Number

Not Available

SMILES

CCC(C)C1N=C(O)C(CC2=CC=C(O)C=C2)N(C)C(=O)C(C)N(C)C(=O)C(C)N=C(O)CN(O)C(=O)C(CC(C)C)N(C)C(=O)C(C)N=C1O

InChI Identifier

InChI=1S/C35H55N7O9/c1-11-20(4)29-31(46)37-22(6)33(48)41(10)27(16-19(2)3)35(50)42(51)18-28(44)36-21(5)32(47)39(8)23(7)34(49)40(9)26(30(45)38-29)17-24-12-14-25(43)15-13-24/h12-15,19-23,26-27,29,43,51H,11,16-18H2,1-10H3,(H,36,44)(H,37,46)(H,38,45)

InChI Key

MIULAJWYSPXXSE-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Carboxamide group
Hydroxamic acid
Lactam
Azacycle
Polyol
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	2.71	ALOGPS
logP	2.74	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.71	ChemAxon
pKa (Strongest Basic)	1.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	219.47 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	188.48 m³·mol⁻¹	ChemAxon
Polarizability	76 Å³	ChemAxon
Number of Rings	2	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

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

163055530

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xiang R, Li M, Gu Z, Liu H, Zeng H, Peng J: Chronic endometritis positively correlates with the aggravation of intrauterine adhesions but has limited effects on reproductive prognosis with antibiotic application. Int J Gynaecol Obstet. 2022 Sep 1. doi: 10.1002/ijgo.14434. [PubMed:36049892 ]
Li M, Yue C: Abnormal uterine artery Doppler ultrasound during gestational 21-23 weeks associated with preeclampsia. Int J Gynaecol Obstet. 2022 Sep 1. doi: 10.1002/ijgo.14435. [PubMed:36049891 ]
Meyer R, Weisz B, Eilenberg R, Tsadok MA, Uziel M, Sivan E, Mazaki-Tovi S, Tsur A: Utilizing Machine Learning to Predict Unplanned Cesarean Delivery. Int J Gynaecol Obstet. 2022 Sep 1. doi: 10.1002/ijgo.14433. [PubMed:36049888 ]
Crockett C, Lorimer C: OncoFlash - Research Updates in a Flash! (September Edition). Clin Oncol (R Coll Radiol). 2022 Sep;34(9):551-553. doi: 10.1016/j.clon.2022.07.009. [PubMed:36049887 ]
Authors unspecified: Corrigendum. Low Urin Tract Symptoms. 2022 Sep;14(5):405. doi: 10.1111/luts.12458. [PubMed:36049886 ]
Sharma R, Huang Y, Dizdarevic A: Blood Conservation Techniques and Strategies in Orthopedic Anesthesia Practice. Anesthesiol Clin. 2022 Sep;40(3):511-527. doi: 10.1016/j.anclin.2022.06.002. Epub 2022 Jul 12. [PubMed:36049878 ]
Beermann M, Jonsdottir G, Cronisoe A, Hasselrot K, Kopp Kallner H: Long term follow-up of uterine fibroids treated with microwave ablation: an up to 3-year observational study of volume, regrowth, and symptoms. Int J Hyperthermia. 2022;39(1):1158-1163. doi: 10.1080/02656736.2022.2109764. [PubMed:36049885 ]
Al-Dadah O, Hing C: Patellofemoral instability. Knee. 2022 Aug;37:A1-A2. doi: 10.1016/j.knee.2022.07.015. [PubMed:36049884 ]
Lirk P, Vlassakov K: Orthopedic Anesthesiology 2022. Anesthesiol Clin. 2022 Sep;40(3):xv-xvi. doi: 10.1016/j.anclin.2022.08.002. [PubMed:36049883 ]
Fleisher LA: Orthopedic Anesthesiology: A Constantly Evolving Area of Perioperative Care. Anesthesiol Clin. 2022 Sep;40(3):xiii-xiv. doi: 10.1016/j.anclin.2022.08.001. [PubMed:36049882 ]
Pean C, Weaver MJ, Harris MB, Ly T, von Keudell AG: What Do Orthopedic Trauma Surgeons Want and Expect from Anesthesiologists? Anesthesiol Clin. 2022 Sep;40(3):547-556. doi: 10.1016/j.anclin.2022.06.004. [PubMed:36049881 ]
Vandepitte C, Van Pachtenbeke L, Van Herreweghe I, Gupta RK, Elkassabany NM: Same Day Joint Replacement Surgery: Patient Selection and Perioperative Management. Anesthesiol Clin. 2022 Sep;40(3):537-545. doi: 10.1016/j.anclin.2022.04.003. Epub 2022 Jul 12. [PubMed:36049880 ]
Beloeil H: Opioid-Sparing Techniques in Orthopedic Anesthesia-One Step to Opioid-Free Anesthesia? Anesthesiol Clin. 2022 Sep;40(3):529-536. doi: 10.1016/j.anclin.2022.06.003. Epub 2022 Aug 6. [PubMed:36049879 ]
Aguirre JA, Wolmarans M, Borgeat A: Acute Extremity Compartment Syndrome and (Regional): Anesthesia: The Monster Under the Bed. Anesthesiol Clin. 2022 Sep;40(3):491-509. doi: 10.1016/j.anclin.2022.06.001. Epub 2022 Aug 2. [PubMed:36049877 ]
Alrayashi W, Cravero J, Brusseau R: Unique Issues Related to Regional Anesthesia in Pediatric Orthopedics. Anesthesiol Clin. 2022 Sep;40(3):481-489. doi: 10.1016/j.anclin.2022.05.001. Epub 2022 Jul 10. [PubMed:36049876 ]
LOTUS database [Link]

Showing NP-Card for 8,10,17,20-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-1,3,4,6,13,15-hexamethyl-12-(2-methylpropyl)-18-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,16,19-triene-2,5,11,14-tetrone (NP0152761)

MOL for NP0152761 (8,10,17,20-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-1,3,4,6,13,15-hexamethyl-12-(2-methylpropyl)-18-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,16,19-triene-2,5,11,14-tetrone)

3D MOL for NP0152761 (8,10,17,20-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-1,3,4,6,13,15-hexamethyl-12-(2-methylpropyl)-18-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,16,19-triene-2,5,11,14-tetrone)

3D SDF for NP0152761 (8,10,17,20-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-1,3,4,6,13,15-hexamethyl-12-(2-methylpropyl)-18-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,16,19-triene-2,5,11,14-tetrone)

3D-SDF for NP0152761 (8,10,17,20-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-1,3,4,6,13,15-hexamethyl-12-(2-methylpropyl)-18-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,16,19-triene-2,5,11,14-tetrone)

PDB for NP0152761 (8,10,17,20-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-1,3,4,6,13,15-hexamethyl-12-(2-methylpropyl)-18-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,16,19-triene-2,5,11,14-tetrone)

3D PDB for NP0152761 (8,10,17,20-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-1,3,4,6,13,15-hexamethyl-12-(2-methylpropyl)-18-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,16,19-triene-2,5,11,14-tetrone)

SMILES for NP0152761 (8,10,17,20-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-1,3,4,6,13,15-hexamethyl-12-(2-methylpropyl)-18-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,16,19-triene-2,5,11,14-tetrone)

INCHI for NP0152761 (8,10,17,20-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-1,3,4,6,13,15-hexamethyl-12-(2-methylpropyl)-18-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,16,19-triene-2,5,11,14-tetrone)

Structure for NP0152761 (8,10,17,20-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-1,3,4,6,13,15-hexamethyl-12-(2-methylpropyl)-18-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,16,19-triene-2,5,11,14-tetrone)

3D Structure for NP0152761 (8,10,17,20-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-1,3,4,6,13,15-hexamethyl-12-(2-methylpropyl)-18-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,16,19-triene-2,5,11,14-tetrone)