NP-MRD: Showing NP-Card for (3e,5s,7r,8r,10r,11r,12r,13s,14s,15r,16s,18z,25s)-2,13,14,20,27-pentahydroxy-11-[(1r)-1-methoxyethyl]-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁷,¹⁵.0⁸,¹²]octacosa-1,3,18,20,26-pentaen-28-one (NP0255152)

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Record Information

Version

1.0

Created at

2022-09-07 19:32:43 UTC

Updated at

2022-09-07 19:32:44 UTC

NP-MRD ID

NP0255152

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3e,5s,7r,8r,10r,11r,12r,13s,14s,15r,16s,18z,25s)-2,13,14,20,27-pentahydroxy-11-[(1r)-1-methoxyethyl]-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁷,¹⁵.0⁸,¹²]octacosa-1,3,18,20,26-pentaen-28-one

Description

Hydroxyikarugamycin B belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. It was first documented in 2002 (PMID: 26389337). Based on a literature review a significant number of articles have been published on Hydroxyikarugamycin B (PMID: 36100310) (PMID: 36100309) (PMID: 36100308) (PMID: 36100300).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072221322D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309072221322D          

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    5.6856   -6.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913   -7.1310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3011   -6.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050   -5.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068   -6.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165   -6.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205   -5.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302   -4.8256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7069   -4.8786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1954   -5.5259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5002   -6.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791   -5.4066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1324   -6.0539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0742   -4.6400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1644   -4.1847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9413   -3.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4528   -2.7431    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  1  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  4  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  6  0  0  0
 12 30  1  0  0  0  0
 31 30  1  1  0  0  0
 10 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36  9  1  1  0  0  0
  5 36  1  0  0  0  0
 20 37  1  1  0  0  0
 37 38  2  0  0  0  0
 17 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0255152

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H](C)[C@@H]1[C@H](C)C[C@@H]2[C@H]3C[C@H]4\C=C\C(O)=C5C(O)=N[C@@H](CCCN=C(O)\C=C/C[C@@H]4[C@H]3[C@H](O)[C@@H](O)[C@@H]12)C5=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H42N2O7/c1-14-12-18-19-13-16-9-10-21(33)26-27(35)20(32-30(26)38)7-5-11-31-22(34)8-4-6-17(16)24(19)28(36)29(37)25(18)23(14)15(2)39-3/h4,8-10,14-20,23-25,28-29,33,36-37H,5-7,11-13H2,1-3H3,(H,31,34)(H,32,38)/b8-4-,10-9+,26-21?/t14-,15-,16-,17+,18-,19-,20+,23+,24-,25-,28+,29+/m1/s1

> <INCHI_KEY>
FZIHVQYNOYUBMN-YFVMNMSESA-N

> <FORMULA>
C30H42N2O7

> <MOLECULAR_WEIGHT>
542.673

> <EXACT_MASS>
542.2992017

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
57.6898246366838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,5S,7R,8R,10R,11R,12R,13S,14S,15R,16S,18Z,25S)-2,13,14,20,27-pentahydroxy-11-[(1R)-1-methoxyethyl]-10-methyl-21,26-diazapentacyclo[23.2.1.0^{5,16}.0^{7,15}.0^{8,12}]octacosa-1,3,18,20,26-pentaen-28-one

> <JCHEM_LOGP>
0.7745215802871384

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.856119122156202

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8270344836920773

> <JCHEM_PKA_STRONGEST_BASIC>
6.681804296147521

> <JCHEM_POLAR_SURFACE_AREA>
152.17

> <JCHEM_REFRACTIVITY>
149.05820000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5S,7R,8R,10R,11R,12R,13S,14S,15R,16S,18Z,25S)-2,13,14,20,27-pentahydroxy-11-[(1R)-1-methoxyethyl]-10-methyl-21,26-diazapentacyclo[23.2.1.0^{5,16}.0^{7,15}.0^{8,12}]octacosa-1,3,18,20,26-pentaen-28-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      -5.249  -9.152   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.967  -8.298   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.587  -8.981   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.488 -10.518   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.306  -8.127   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.243  -6.588   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.452  -5.633   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.239  -6.172   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.093  -7.453   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.617  -7.676   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.802  -6.692   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.104  -7.516   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.586  -7.099   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.967  -5.607   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.450  -5.191   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.831  -3.699   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.552  -6.267   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.171  -7.759   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.688  -8.175   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.273  -8.835   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.892 -10.327   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.994 -11.403   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.613 -12.895   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       9.131 -13.311   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       8.029 -12.235   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.409 -10.743   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.546 -12.652   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.444 -11.576   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.825 -10.084   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.723  -9.008   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.186  -9.107   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.231 -10.315   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.800 -11.746   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.708 -10.092   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.247 -11.301   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.139  -8.661   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      11.507  -7.811   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      11.091  -6.329   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.045  -5.121   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   36                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   36                                                  
CONECT   10    9   11   31                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   30                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   38                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   37                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   12   31                                                  
CONECT   31   30   10   32                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34    9    5                                                  
CONECT   37   20   38                                                       
CONECT   38   37   17   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₂N₂O₇

Average Mass

542.6730 Da

Monoisotopic Mass

542.29920 Da

IUPAC Name

(3E,5S,7R,8R,10R,11R,12R,13S,14S,15R,16S,18Z,25S)-2,13,14,20,27-pentahydroxy-11-[(1R)-1-methoxyethyl]-10-methyl-21,26-diazapentacyclo[23.2.1.0^{5,16}.0^{7,15}.0^{8,12}]octacosa-1,3,18,20,26-pentaen-28-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H](C)[C@@H]1[C@H](C)C[C@@H]2[C@H]3C[C@H]4\C=C\C(O)=C5C(O)=N[C@@H](CCCN=C(O)\C=C/C[C@@H]4[C@H]3[C@H](O)[C@@H](O)[C@@H]12)C5=O

InChI Identifier

InChI=1S/C30H42N2O7/c1-14-12-18-19-13-16-9-10-21(33)26-27(35)20(32-30(26)38)7-5-11-31-22(34)8-4-6-17(16)24(19)28(36)29(37)25(18)23(14)15(2)39-3/h4,8-10,14-20,23-25,28-29,33,36-37H,5-7,11-13H2,1-3H3,(H,31,34)(H,32,38)/b8-4-,10-9+,26-21?/t14-,15-,16-,17+,18-,19-,20+,23+,24-,25-,28+,29+/m1/s1

InChI Key

FZIHVQYNOYUBMN-YFVMNMSESA-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 iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Iridoids and derivatives

Alternative Parents

Substituents

11-noriridane monoterpenoid
Vinylogous acid
Cyclic carboximidic acid
Pyrroline
Cyclic alcohol
Secondary alcohol
Ketone
1,2-diol
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Ether
Enol
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	0.77	ChemAxon
pKa (Strongest Acidic)	3.83	ChemAxon
pKa (Strongest Basic)	6.68	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	152.17 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	149.06 m³·mol⁻¹	ChemAxon
Polarizability	57.69 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590315

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Adult Non-Hodgkin Lymphoma Treatment (PDQ(R)): Patient Version. 2002. [PubMed:26389337 ]
Qu X, An G, Sui W, Wang T, Zhang X, Yang J, Zhang Y, Zhang L, Zhu D, Huang J, Zhu S, Yao X, Li J, Zheng C, Zhu K, Wei Y, Lv X, Lan L, Yao Y, Zhou D, Lu P, Qiu L, Li J: Phase 1 study of C-CAR088, a novel humanized anti-BCMA CAR T-cell therapy in relapsed/refractory multiple myeloma. J Immunother Cancer. 2022 Sep;10(9). pii: jitc-2022-005145. doi: 10.1136/jitc-2022-005145. [PubMed:36100310 ]
Vavolizza RD, Petroni GR, Mauldin IS, Chianese-Bullock KA, Olson WC, Smith KT, Dengel LT, Haden K, Grosh WW, Kaur V, Varhegyi N, Gaughan EM, Slingluff CL Jr: Phase I/II clinical trial of a helper peptide vaccine plus PD-1 blockade in PD-1 antibody-naive and PD-1 antibody-experienced patients with melanoma (MEL64). J Immunother Cancer. 2022 Sep;10(9). pii: jitc-2022-005424. doi: 10.1136/jitc-2022-005424. [PubMed:36100309 ]
Guelen L, Fischmann TO, Wong J, Mauze S, Guadagnoli M, Babala N, Wagenaars J, Juan V, Rosen D, Prosise W, Habraken M, Lodewijks I, Gu D, Stammen-Vogelzangs J, Yu Y, Baker J, Lutje Hulsik D, Driessen-Engels L, Malashock D, Kreijtz J, Bertens A, de Vries E, Bovens A, Bramer A, Zhang Y, Wnek R, Troth S, Chartash E, Dobrenkov K, Sadekova S, van Elsas A, Cheung JK, Fayadat-Dilman L, Borst J, Beebe AM, Van Eenennaam H: Preclinical characterization and clinical translation of pharmacodynamic markers for MK-5890: a human CD27 activating antibody for cancer immunotherapy. J Immunother Cancer. 2022 Sep;10(9). pii: jitc-2022-005049. doi: 10.1136/jitc-2022-005049. [PubMed:36100308 ]
Tammes P, Payne RA, Salisbury C: Association between continuity of primary care and both prescribing and adherence of common cardiovascular medications: a cohort study among patients in England. BMJ Open. 2022 Sep 13;12(9):e063282. doi: 10.1136/bmjopen-2022-063282. [PubMed:36100300 ]
LOTUS database [Link]

Showing NP-Card for (3e,5s,7r,8r,10r,11r,12r,13s,14s,15r,16s,18z,25s)-2,13,14,20,27-pentahydroxy-11-[(1r)-1-methoxyethyl]-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁷,¹⁵.0⁸,¹²]octacosa-1,3,18,20,26-pentaen-28-one (NP0255152)

MOL for NP0255152 ((3e,5s,7r,8r,10r,11r,12r,13s,14s,15r,16s,18z,25s)-2,13,14,20,27-pentahydroxy-11-[(1r)-1-methoxyethyl]-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁷,¹⁵.0⁸,¹²]octacosa-1,3,18,20,26-pentaen-28-one)

3D MOL for NP0255152 ((3e,5s,7r,8r,10r,11r,12r,13s,14s,15r,16s,18z,25s)-2,13,14,20,27-pentahydroxy-11-[(1r)-1-methoxyethyl]-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁷,¹⁵.0⁸,¹²]octacosa-1,3,18,20,26-pentaen-28-one)

3D SDF for NP0255152 ((3e,5s,7r,8r,10r,11r,12r,13s,14s,15r,16s,18z,25s)-2,13,14,20,27-pentahydroxy-11-[(1r)-1-methoxyethyl]-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁷,¹⁵.0⁸,¹²]octacosa-1,3,18,20,26-pentaen-28-one)

3D-SDF for NP0255152 ((3e,5s,7r,8r,10r,11r,12r,13s,14s,15r,16s,18z,25s)-2,13,14,20,27-pentahydroxy-11-[(1r)-1-methoxyethyl]-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁷,¹⁵.0⁸,¹²]octacosa-1,3,18,20,26-pentaen-28-one)

PDB for NP0255152 ((3e,5s,7r,8r,10r,11r,12r,13s,14s,15r,16s,18z,25s)-2,13,14,20,27-pentahydroxy-11-[(1r)-1-methoxyethyl]-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁷,¹⁵.0⁸,¹²]octacosa-1,3,18,20,26-pentaen-28-one)

3D PDB for NP0255152 ((3e,5s,7r,8r,10r,11r,12r,13s,14s,15r,16s,18z,25s)-2,13,14,20,27-pentahydroxy-11-[(1r)-1-methoxyethyl]-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁷,¹⁵.0⁸,¹²]octacosa-1,3,18,20,26-pentaen-28-one)

SMILES for NP0255152 ((3e,5s,7r,8r,10r,11r,12r,13s,14s,15r,16s,18z,25s)-2,13,14,20,27-pentahydroxy-11-[(1r)-1-methoxyethyl]-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁷,¹⁵.0⁸,¹²]octacosa-1,3,18,20,26-pentaen-28-one)

INCHI for NP0255152 ((3e,5s,7r,8r,10r,11r,12r,13s,14s,15r,16s,18z,25s)-2,13,14,20,27-pentahydroxy-11-[(1r)-1-methoxyethyl]-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁷,¹⁵.0⁸,¹²]octacosa-1,3,18,20,26-pentaen-28-one)

Structure for NP0255152 ((3e,5s,7r,8r,10r,11r,12r,13s,14s,15r,16s,18z,25s)-2,13,14,20,27-pentahydroxy-11-[(1r)-1-methoxyethyl]-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁷,¹⁵.0⁸,¹²]octacosa-1,3,18,20,26-pentaen-28-one)

3D Structure for NP0255152 ((3e,5s,7r,8r,10r,11r,12r,13s,14s,15r,16s,18z,25s)-2,13,14,20,27-pentahydroxy-11-[(1r)-1-methoxyethyl]-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁷,¹⁵.0⁸,¹²]octacosa-1,3,18,20,26-pentaen-28-one)